#------------------------------------------------------------------------------
#$Date: 2020-04-18 01:05:07 +0300 (Sat, 18 Apr 2020) $
#$Revision: 250906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/00/3000040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000040
loop_
_publ_author_name
'Dominique Bazin'
'Michel Daudon'
'Erik Elkaim'
'Armel Le Bail'
'Lubomir Smrcok'
_publ_section_title
;
 Ab initio structure determination of kidney stone potassium
 quadriurate from synchrotron powder diffraction data, a 150 years problem
 solved
;
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              1535
_journal_page_last               1541
_journal_paper_doi               10.1016/j.crci.2015.02.003
_journal_volume                  19
_journal_year                    2016
_chemical_compound_source        kidney
_chemical_formula_sum            'C10 H7 K N8 O6'
_chemical_formula_weight         374.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.503(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.60504(9)
_cell_length_b                   19.9293(7)
_cell_length_c                   18.4841(6)
_cell_measurement_temperature    296
_cell_volume                     1305.76(7)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72442
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             760
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.005000
_pd_meas_2theta_range_max        50.00000
_pd_meas_2theta_range_min        2.00000
_pd_meas_number_of_points        9601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005000
_pd_proc_2theta_range_max        50.0110
_pd_proc_2theta_range_min        2.0110
_pd_proc_ls_prof_R_factor        3.3084
_pd_proc_ls_prof_wR_expected     1.5242
_pd_proc_ls_prof_wR_factor       4.6399
_pd_proc_wavelength              0.724420
_refine_ls_goodness_of_fit_all   3.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     102
_refine_ls_R_I_factor            3.2768
_refine_ls_shift/su_max          0.03
_iucr_refine_instructions_details
;
Fullprof .pcr file, modified to fit inside 80 columns
followed by the .dat file 




COMM    Potassium urate - uric acid co-crystal
! Current global Chi2 (Bragg contrib.) =      9.522    
! Files => DAT-file: p21c.dat,  PCR-file: p21c
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
   0   5   1  38   2   0   1   1   1   0   1   0   0   0   0   0   0   0   0
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
   0   0   1   0   2   0   4   0   0  -3   0  -1   1   0   2   1   1
!
! Lambda1  Lambda2    Ratio    Bkpos    Wdt    Cthm     muR   AsyLim 
!  Rpolarz  2nd-muR -> Patt# 1
 0.724420 0.724420  1.00000   40.000 12.0000  0.0000  0.0000   30.00 
   0.0000  0.0000
!
!NCY  Eps  R_at  R_an  R_pr  R_gl     Thmin       Step       Thmax  
!  PSD    Sent0
 20  0.01  0.20  0.20  0.20  0.20      2.0000   0.005000    50.0000  
 0.000   0.000
!
!2Theta/TOF/E(Kev)   Background  for Pattern#  1
         2.0150      2969.0525        881.00
         2.2768      2604.7344        891.00
         2.7232      2302.7590        901.00
         3.5714      1937.3660        911.00
         4.1964      1818.7340        921.00
         5.3125      1790.2452        931.00
         5.6696      1834.7847        941.00
         7.5446      2390.8076        951.00
         8.3036      2912.7473        961.00
         8.8839      3319.3315        971.00
         9.6429      3933.3455        981.00
        10.4464      4495.8779        991.00
        10.9375      4556.6919       1001.00
        12.1429      5464.5923       1011.00
        12.9018      6069.8789       1021.00
        13.8393      4933.8408       1031.00
        14.5089      4623.4453       1041.00
        15.4018      3967.4998       1051.00
        17.7679      2917.8135       1061.00
        19.6429      3084.8682       1071.00
        21.2500      2805.9294       1081.00
        22.9911      2730.4299       1091.00
        23.7054      3001.6064       1101.00
        24.3304      2928.2515       1111.00
        25.6696      2989.3665       1121.00
        27.0089      2881.7688       1131.00
        28.5714      2816.9666       1141.00
        31.7857      2676.9180       1151.00
        33.6607      2587.3406       1161.00
        35.3571      2501.4177       1171.00
        36.2500      2440.4470       1181.00
        37.1875      2406.7273       1191.00
        38.7946      2183.9109       1201.00
        40.8929      2040.2076       1221.00
        43.1696      1876.0284       1231.00
        45.3125      1758.5145       1241.00
        48.0804      1578.9843       1251.00
        49.9850      1516.9619       1261.00
! 
! Excluded regions (LowT  HighT) for Pattern#  1
        0.00        2.00
       50.00      180.00
! 
!
     153    !Number of refined parameters
!
!  Zero    Code    SyCos    Code   SySin    Code  Lambda     Code MORE ->Patt# 1
 -0.01097 1211.0  0.00000    0.0  0.00000    0.0 0.000000    0.00   0
!-------------------------------------------------------------------------------
!  Data for PHASE number:   1  ==> Current R_Bragg for Pattern#  1:     3.28
!-------------------------------------------------------------------------------
 phase 1:
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth       ATZ    Nvk Npr More
  33 102   0 0.0 0.0 1.0   0   0   0   0   0       1497.255   0   5   1
!
!Jvi Jdi Hel Sol Mom Ter  Brind   RMua    RMub    RMuc   Jtyp  Nsp_Ref 
!Ph_Shift N_Domains
   0   3   0   0   0   0  1.0000  0.0000  0.0000  0.0000    0      0    
  0      0
!
! Max_dst(dist) (angles)  Bond-Valence Calc.
      3.0000      3.0000        1  
P 21/C                   <--Space group symbol
!Atom   Typ       X        Y        Z     Biso       Occ     In Fin N_t Spc /
!Codes
K1     K       0.19476  0.78391  0.25726  2.08164   1.00000   0   0   0    0  
                791.00   801.00   811.00   771.00      0.00
N1     N      -0.28758  0.87692  0.86818  1.05273   1.00000   0   0   0    0  
                201.00   211.00   221.00  1511.00      0.00
H1     H      -0.38427  0.87625  0.82003  1.26332   1.00000   0   0   0    0  
               1361.00  1371.00  1381.00  1511.20      0.00
C2     C      -0.25014  0.93849  0.90175  0.92353   1.00000   0   0   0    0  
                 51.00    61.00    71.00   781.00      0.00
N3     N      -0.01499  0.94432  0.96849  1.05273   1.00000   0   0   0    0  
                231.00   241.00   251.00  1511.00      0.00
H3     H      -0.04118  0.98214  0.99310  1.26332   0.50000   0   0   0    0  
               1331.00  1341.00  1351.00  1511.20      0.00
C4     C       0.06721  0.88546  1.00353  0.92353   1.00000   0   0   0    0  
                 81.00    91.00   101.00   781.00      0.00
C5     C       0.02566  0.82256  0.97097  0.92353   1.00000   0   0   0    0  
                111.00   121.00   131.00   781.00      0.00
C6     C      -0.15100  0.81589  0.89762  0.92353   1.00000   0   0   0    0  
                141.00   151.00   161.00   781.00      0.00
N7     N       0.25152  0.77711  1.01682  1.05273   1.00000   0   0   0    0  
                261.00   271.00   281.00  1511.00      0.00
H7     H       0.32317  0.73777  1.00207  1.26332   1.00000   0   0   0    0  
               1301.00  1311.00  1321.00  1511.20      0.00
C8     C       0.41800  0.80983  1.07855  0.92353   1.00000   0   0   0    0  
                171.00   181.00   191.00   781.00      0.00
N9     N       0.30873  0.87675  1.07073  1.05273   1.00000   0   0   0    0  
                291.00   301.00   311.00  1511.00      0.00
H9     H       0.32712  0.90366  1.10351  1.26332   1.00000   0   0   0    0  
               1271.00  1281.00  1291.00  1511.20      0.00
O1     O      -0.22143  0.76256  0.86230  0.38355   1.00000   0   0   0    0  
                351.00   361.00   371.00  1521.00      0.00
O2     O      -0.38231  0.99030  0.86577  0.38355   1.00000   0   0   0    0  
                321.00   331.00   341.00  1521.00      0.00
O3     O       0.57615  0.78227  1.13642  0.38355   1.00000   0   0   0    0  
                381.00   391.00   401.00  1521.00      0.00
N11    N       0.20169  0.36062  0.88554  1.05273   1.00000   0   0   0    0  
                561.00   571.00   581.00  1511.00      0.00
H11    H       0.33486  0.32536  0.87437  1.26332   1.00000   0   0   0    0  
               1451.00  1461.00  1471.00  1511.20      0.00
C12    C       0.34077  0.39425  0.94991  0.92353   1.00000   0   0   0    0  
                411.00   421.00   431.00   781.00      0.00
N13    N       0.34796  0.46222  0.94847  1.05273   1.00000   0   0   0    0  
                591.00   601.00   611.00  1511.00      0.00
H13    H       0.56900  0.48209  0.96710  1.26332   0.50000   0   0   0    0  
               1421.00  1431.00  1441.00  1511.20      0.00
C14    C       0.12381  0.48982  0.88956  0.92353   1.00000   0   0   0    0  
                441.00   451.00   461.00   781.00      0.00
C15    C      -0.02920  0.45674  0.82554  0.92353   1.00000   0   0   0    0  
                471.00   481.00   491.00   781.00      0.00
C16    C      -0.04133  0.38682  0.82380  0.92353   1.00000   0   0   0    0  
                501.00   511.00   521.00   781.00      0.00
N17    N      -0.22253  0.50415  0.77643  1.05273   1.00000   0   0   0    0  
                621.00   631.00   641.00  1511.00      0.00
H17    H      -0.36657  0.49374  0.73489  1.26332   1.00000   0   0   0    0  
               1391.00  1401.00  1411.00  1511.20      0.00
C18    C      -0.16644  0.56549  0.80768  0.92353   1.00000   0   0   0    0  
                531.00   541.00   551.00   781.00      0.00
N19    N       0.05705  0.55733  0.87687  1.05273   1.00000   0   0   0    0  
                651.00   661.00   671.00  1511.00      0.00
H19    H       0.11616  0.58618  0.90660  1.26332   1.00000   0   0   0    0  
               1481.00  1491.00  1501.00  1511.20      0.00
O11    O      -0.15861  0.34977  0.76962  0.38355   1.00000   0   0   0    0  
                711.00   721.00   731.00  1521.00      0.00
O12    O       0.58365  0.36314  0.99784  0.38355   1.00000   0   0   0    0  
                681.00   691.00   701.00  1521.00      0.00
O13    O      -0.31057  0.61809  0.78196  0.38355   1.00000   0   0   0    0  
                741.00   751.00   761.00  1521.00      0.00
!-------> Profile Parameters for Pattern #  1
!  Scale        Shape1      Bov      Str1      Str2      Str3   Strain-Model
 0.78818E-03   0.83805   0.00000   0.00000   0.00000   0.00000       0
    11.00000    21.000     0.000     0.000     0.000     0.000
!       U         V          W           X          Y        GauSiz   LorSiz 
!Size-Model
   0.723785  -0.028647   0.001155   0.000000   0.000000   0.000000   0.000000 
   0
     41.000   1531.000     31.000      0.000      0.000      0.000      0.000
!     a          b         c        alpha      beta       gamma      #Cell Info
   3.605036  19.929258  18.484112  90.000000 100.503159  90.000000   
  821.00000  831.00000  841.00000    0.00000  851.00000    0.00000
!  Pref1    Pref2      Asy1     Asy2     Asy3     Asy4  
  1.00000  0.00000 -0.01662  0.00254  0.00000  0.00000
     0.00     0.00   861.00   871.00     0.00     0.00
! Soft distance constraints:
C4   N9     1    0.00000    0.00000    0.00000    1.37411    0.00500
C4   N3     1    0.00000    0.00000    0.00000    1.34712    0.00500
C4   C5     1    0.00000    0.00000    0.00000    1.38028    0.00500
C4   H3     1    0.00000    0.00000    0.00000    1.94060    0.00500
C4   H9     1    0.00000    0.00000    0.00000    1.94060    0.00500
C4   C8     1    0.00000    0.00000    0.00000    2.25948    0.00500
C4   N7     1    0.00000    0.00000    0.00000    2.24440    0.00500
C4   C2     1    0.00000    0.00000    0.00000    2.24766    0.00500
C4   C6     1    0.00000    0.00000    0.00000    2.40979    0.00500
C4   N1     1    0.00000    0.00000    0.00000    2.58897    0.00500
C5   N7     1    0.00000    0.00000    0.00000    1.40367    0.00500
C5   C6     1    0.00000    0.00000    0.00000    1.39439    0.00500
C5   H7     1    0.00000    0.00000    0.00000    2.03518    0.00500
C5   C8     1    0.00000    0.00000    0.00000    2.24451    0.00500
C5   N9     1    0.00000    0.00000    0.00000    2.21086    0.00500
C5   O1     1    0.00000    0.00000    0.00000    2.39187    0.00500
C5   N1     1    0.00000    0.00000    0.00000    2.28912    0.00500
C5   N3     1    0.00000    0.00000    0.00000    2.44466    0.00500
C5   C2     1    0.00000    0.00000    0.00000    2.71888    0.00500
C6   O1     1    0.00000    0.00000    0.00000    1.25365    0.00500
C6   N1     1    0.00000    0.00000    0.00000    1.38874    0.00500
C6   H1     1    0.00000    0.00000    0.00000    1.94370    0.00500
C6   C2     1    0.00000    0.00000    0.00000    2.47697    0.00500
C6   N7     1    0.00000    0.00000    0.00000    2.55596    0.00500
C8   O3     1    0.00000    0.00000    0.00000    1.24493    0.00500
C8   N9     1    0.00000    0.00000    0.00000    1.38559    0.00500
C8   N7     1    0.00000    0.00000    0.00000    1.35205    0.00500
C8   H7     1    0.00000    0.00000    0.00000    2.00278    0.00500
C8   H9     1    0.00000    0.00000    0.00000    1.96101    0.00500
C2   O2     1    0.00000    0.00000    0.00000    1.27406    0.00500
C2   N3     1    0.00000    0.00000    0.00000    1.34436    0.00500
C2   N1     1    0.00000    0.00000    0.00000    1.37916    0.00500
C2   H1     1    0.00000    0.00000    0.00000    1.96715    0.00500
C2   H3     1    0.00000    0.00000    0.00000    1.96715    0.00500
N9   H9     1    0.00000    0.00000    0.00000    0.80039    0.00500
N9   N7     1    0.00000    0.00000    0.00000    2.19786    0.00500
N9   O3     1    0.00000    0.00000    0.00000    2.34679    0.00500
N9   N3     1    0.00000    0.00000    0.00000    2.42315    0.00500
N7   H7     1    0.00000    0.00000    0.00000    0.87948    0.00500
N7   O3     1    0.00000    0.00000    0.00000    2.32461    0.00500
N3   H3     1    0.00000    0.00000    0.00000    0.89599    0.00500
N3   O2     1    0.00000    0.00000    0.00000    2.29542    0.00500
N3   N1     1    0.00000    0.00000    0.00000    2.37132    0.00500
N1   H1     1    0.00000    0.00000    0.00000    0.89599    0.00500
N1   O1     1    0.00000    0.00000    0.00000    2.29193    0.00500
N1   O2     1    0.00000    0.00000    0.00000    2.25650    0.00500
O1   H1     1    0.00000    0.00000    0.00000    2.41179    0.00500
O3   H9     1    0.00000    0.00000    0.00000    2.61055    0.00500
O3   H7     1    0.00000    0.00000    0.00000    2.63878    0.00500
O2   H3     1    0.00000    0.00000    0.00000    2.40831    0.00500
O2   H1     1    0.00000    0.00000    0.00000    2.39531    0.00500
C14  N19    1    0.00000    0.00000    0.00000    1.37411    0.00500
C14  N13    1    0.00000    0.00000    0.00000    1.34712    0.00500
C14  C15    1    0.00000    0.00000    0.00000    1.38028    0.00500
C14  H13    1    0.00000    0.00000    0.00000    1.94060    0.00500
C14  H19    1    0.00000    0.00000    0.00000    1.94060    0.00500
C14  C18    1    0.00000    0.00000    0.00000    2.25948    0.00500
C14  N17    1    0.00000    0.00000    0.00000    2.24440    0.00500
C14  C12    1    0.00000    0.00000    0.00000    2.24766    0.00500
C14  C16    1    0.00000    0.00000    0.00000    2.40979    0.00500
C14  N11    1    0.00000    0.00000    0.00000    2.58897    0.00500
C15  N17    1    0.00000    0.00000    0.00000    1.40367    0.00500
C15  C16    1    0.00000    0.00000    0.00000    1.39439    0.00500
C15  H17    1    0.00000    0.00000    0.00000    2.03518    0.00500
C15  C18    1    0.00000    0.00000    0.00000    2.24451    0.00500
C15  N19    1    0.00000    0.00000    0.00000    2.21086    0.00500
C15  O11    1    0.00000    0.00000    0.00000    2.39187    0.00500
C15  N11    1    0.00000    0.00000    0.00000    2.28912    0.00500
C15  N13    1    0.00000    0.00000    0.00000    2.44466    0.00500
C15  C12    1    0.00000    0.00000    0.00000    2.71888    0.00500
C16  O11    1    0.00000    0.00000    0.00000    1.25365    0.00500
C16  N11    1    0.00000    0.00000    0.00000    1.38874    0.00500
C16  H11    1    0.00000    0.00000    0.00000    1.94370    0.00500
C16  C12    1    0.00000    0.00000    0.00000    2.47697    0.00500
C16  N17    1    0.00000    0.00000    0.00000    2.55596    0.00500
C18  O13    1    0.00000    0.00000    0.00000    1.24493    0.00500
C18  N19    1    0.00000    0.00000    0.00000    1.38559    0.00500
C18  N17    1    0.00000    0.00000    0.00000    1.35205    0.00500
C18  H17    1    0.00000    0.00000    0.00000    2.00278    0.00500
C18  H19    1    0.00000    0.00000    0.00000    1.96101    0.00500
C12  O12    1    0.00000    0.00000    0.00000    1.27406    0.00500
C12  N13    1    0.00000    0.00000    0.00000    1.34436    0.00500
C12  N11    1    0.00000    0.00000    0.00000    1.37916    0.00500
C12  H11    1    0.00000    0.00000    0.00000    1.96715    0.00500
C12  H13    1    0.00000    0.00000    0.00000    1.96715    0.00500
N19  H19    1    0.00000    0.00000    0.00000    0.80039    0.00500
N19  N17    1    0.00000    0.00000    0.00000    2.19786    0.00500
N19  O13    1    0.00000    0.00000    0.00000    2.34679    0.00500
N19  N13    1    0.00000    0.00000    0.00000    2.42315    0.00500
N17  H17    1    0.00000    0.00000    0.00000    0.87948    0.00500
N17  O13    1    0.00000    0.00000    0.00000    2.32461    0.00500
N13  H13    1    0.00000    0.00000    0.00000    0.89599    0.00500
N13  O12    1    0.00000    0.00000    0.00000    2.29542    0.00500
N13  N11    1    0.00000    0.00000    0.00000    2.37132    0.00500
N11  H11    1    0.00000    0.00000    0.00000    0.89599    0.00500
N11  O11    1    0.00000    0.00000    0.00000    2.29193    0.00500
N11  O12    1    0.00000    0.00000    0.00000    2.25650    0.00500
O11  H11    1    0.00000    0.00000    0.00000    2.41179    0.00500
O13  H19    1    0.00000    0.00000    0.00000    2.61055    0.00500
O13  H17    1    0.00000    0.00000    0.00000    2.63878    0.00500
O12  H13    1    0.00000    0.00000    0.00000    2.40831    0.00500
O12  H11    1    0.00000    0.00000    0.00000    2.39531    0.00500
!  2Th1/TOF1    2Th2/TOF2  Pattern # 1
       2.000      50.000       1


.dat file :


! INSTRM_0 file created by WinPLOTR:                                            
! 
! 
       2.000000       0.005000      50.00000 
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    2793    2910    2889    2910    2866    3006    2901    2912    2814    2854
    2875    2805    2831    2783    2804    2809    2821    2712    2679    2709
    2780    2766    2841    2776    2739    2737    2754    2721    2659    2785
    2744    2661    2636    2677    2646    2712    2747    2664    2688    2679
    2732    2628    2657    2653    2615    2698    2603    2746    2710    2581
    2656    2692    2716    2655    2600    2573    2588    2565    2557    2589
    2658    2583    2599    2586    2632    2652    2645    2540    2454    2508
    2545    2537    2515    2562    2525    2553    2512    2507    2491    2571
    2520    2546    2542    2572    2604    2612    2475    2510    2562    2536
    2530    2493    2430    2459    2491    2537    2551    2530    2604    2550
    2531    2502    2576    2522    2593    2457    2500    2450    2480    2587
    2577    2603    2618    2564    2569    2558    2524    2495    2494    2520
    2492    2564    2558    2573    2540    2590    2452    2556    2573    2434
    2474    2541    2537    2526    2498    2579    2466    2498    2551    2518
    2474    2413    2508    2517    2517    2456    2504    2435    2506    2526
    2582    2596    2505    2506    2491    2471    2575    2492    2447    2368
    2443    2431    2386    2411    2498    2403    2445    2472    2487    2452
    2380    2429    2409    2400    2498    2438    2435    2461    2462    2390
    2481    2418    2476    2355    2424    2419    2389    2351    2338    2356
    2452    2463    2465    2407    2375    2401    2365    2439    2501    2424
    2447    2464    2437    2378    2403    2374    2431    2456    2442    2478
    2480    2424    2400    2491    2434    2540    2486    2506    2422    2432
    2534    2471    2480    2376    2476    2454    2448    2477    2463    2418
    2484    2398    2536    2474    2421    2376    2390    2494    2444    2446
    2455    2496    2483    2407    2458    2465    2419    2404    2393    2420
    2460    2410    2474    2389    2456    2514    2401    2457    2502    2457
    2411    2445    2501    2464    2464    2481    2500    2403    2459    2516
    2501    2452    2447    2435    2428    2494    2401    2393    2454    2550
    2533    2496    2510    2428    2410    2453    2388    2414    2511    2523
    2440    2402    2421    2306    2347    2432    2409    2451    2497    2424
    2497    2452    2374    2446    2446    2413    2391    2451    2355    2429
    2429    2356    2377    2299    2351    2385    2388    2353    2418    2390
    2406    2326    2326    2339    2411    2416    2367    2260    2332    2325
    2320    2430    2440    2411    2365    2318    2280    2440    2354    2391
    2394    2390    2497    2453    2468    2478    2447    2386    2418    2472
    2457    2493    2504    2412    2438    2472    2462    2447    2438    2417
    2428    2455    2424    2529    2463    2473    2515    2424    2473    2402
    2497    2519    2551    2508    2491    2531    2489    2490    2509    2457
    2439    2418    2385    2398    2387    2416    2420    2421    2437    2362
    2410    2402    2336    2353    2294    2357    2341    2368    2390    2369
    2405    2342    2305    2340    2386    2303    2318    2328    2310    2384
    2365    2366    2345    2394    2365    2344    2311    2342    2325    2361
    2319    2386    2394    2344    2339    2290    2298    2339    2410    2356
    2391    2412    2345    2341    2331    2330    2336    2313    2281    2346
    2403    2435    2385    2335    2453    2324    2337    2387    2342    2360
    2406    2330    2333    2311    2204    2369    2253    2274    2358    2310
    2305    2321    2319    2291    2304    2265    2365    2326    2326    2399
    2363    2179    2228    2264    2288    2207    2233    2322    2378    2300
    2288    2305    2299    2300    2285    2300    2232    2312    2267    2242
    2289    2260    2237    2313    2234    2279    2270    2282    2240    2266
    2259    2305    2277    2262    2331    2237    2189    2273    2244    2265
    2252    2218    2171    2164    2242    2227    2337    2344    2257    2294
    2303    2229    2361    2326    2239    2220    2324    2304    2302    2322
    2282    2273    2344    2392    2430    2347    2281    2326    2274    2363
    2333    2336    2329    2330    2453    2351    2413    2379    2407    2346
    2416    2444    2424    2301    2352    2328    2397    2334    2303    2302
    2365    2405    2329    2361    2345    2346    2266    2372    2288    2338
    2320    2284    2279    2333    2328    2287    2247    2286    2337    2332
    2326    2274    2318    2230    2249    2267    2289    2305    2300    2315
    2278    2263    2302    2232    2222    2191    2249    2223    2243    2286
    2205    2163    2241    2184    2129    2175    2251    2269    2217    2200
    2310    2222    2177    2217    2202    2171    2135    2205    2276    2220
    2181    2221    2243    2204    2246    2291    2185    2237    2219    2196
    2328    2248    2203    2158    2167    2168    2221    2196    2193    2199
    2202    2227    2135    2181    2179    2136    2160    2180    2212    2222
    2194    2179    2242    2152    2167    2244    2235    2228    2254    2339
    2292    2282    2197    2152    2214    2189    2242    2227    2295    2286
    2216    2201    2247    2182    2262    2307    2219    2174    2235    2182
    2196    2228    2307    2261    2226    2197    2171    2278    2258    2280
    2267    2212    2249    2190    2241    2239    2259    2254    2285    2282
    2323    2306    2286    2345    2313    2284    2257    2251    2347    2397
    2284    2274    2321    2331    2342    2360    2380    2310    2274    2293
    2325    2406    2251    2324    2311    2373    2377    2356    2340    2334
    2316    2322    2270    2385    2373    2310    2318    2280    2248    2252
    2235    2339    2286    2285    2286    2327    2271    2268    2294    2326
    2360    2296    2288    2319    2366    2333    2288    2276    2398    2389
    2433    2417    2387    2338    2281    2260    2312    2327    2289    2329
    2385    2291    2311    2393    2348    2310    2319    2345    2355    2287
    2330    2304    2280    2286    2315    2327    2318    2323    2310    2345
    2259    2254    2322    2279    2297    2281    2242    2297    2238    2277
    2242    2256    2225    2265    2285    2192    2245    2244    2172    2191
    2269    2297    2205    2223    2278    2252    2244    2279    2255    2159
    2215    2225    2203    2156    2230    2247    2184    2221    2244    2265
    2253    2160    2193    2187    2197    2174    2186    2198    2201    2267
    2213    2167    2090    2174    2185    2185    2122    2210    2138    2104
    2198    2250    2167    2124    2122    2200    2191    2147    2161    2204
    2147    2243    2172    2120    2189    2206    2184    2110    2216    2260
    2214    2247    2238    2168    2184    2122    2182    2263    2197    2136
    2173    2192    2243    2151    2216    2218    2141    2205    2122    2147
    2190    2155    2123    2147    2168    2104    2206    2264    2162    2174
    2115    2139    2107    2183    2159    2185    2124    2182    2099    2141
    2130    2187    2117    2181    2190    2169    2122    2140    2183    2146
    2178    2190    2141    2231    2217    2153    2135    2113    2167    2197
    2162    2173    2145    2144    2129    2131    2076    2140    2160    2100
    2083    2112    2152    2102    2058    2155    2124    2087    2073    2091
    2140    2109    2092    2135    2088    2080    2134    2113    2093    2101
    1981    2120    2096    2079    2023    2079    2073    2112    2046    2061
    2130    2039    2041    2060    2085    2132    2078    2067    2063    2092
    2078    2054    2041    2054    2038    2121    2090    2120    2116    2084
    2070    2088    2140    2149    2088    2095    2038    2091    2046    2039
    2068    2090    2012    2047    2065    2070    2097    2091    2137    2022
    2057    2140    2118    2058    2035    2065    2108    2106    2165    2075
    2093    2079    2041    2064    2011    2074    2072    2038    2015    2030
    2050    2103    2091    2068    2065    2026    2062    2023    2077    2039
    2015    2040    2055    2048    1994    2026    2001    1979    2078    2039
    2006    1987    2045    1977    2072    1985    2009    1999    1994    2041
    2021    2007    2037    2103    2011    2059    2015    1993    1985    1964
    2024    2041    2005    1985    1992    2028    1976    2000    2107    2033
    1983    1944    1969    1986    2020    2017    2020    2000    2013    2008
    2044    2006    2008    2035    2102    2073    2106    2048    2002    1979
    2045    2015    2105    2065    2053    2040    2059    2042    2035    2057
    2061    2047    2058    2089    2082    2060    2049    2099    2112    2064
    2085    2077    2105    2021    2016    1995    2036    2077    2073    2071
    2058    2043    2084    2086    1998    2021    2004    2032    1993    2033
    2052    2051    2015    2007    1960    2021    1949    1984    2024    1996
    1966    2024    2023    1983    2042    2022    2011    2067    2009    2007
    1940    1952    2009    2022    2029    2016    1982    2064    2041    2004
    2035    2010    1992    1996    2039    2026    1982    1953    2002    1986
    2018    1993    1952    1980    2017    2044    1982    2031    2007    1967
    2007    1971    2043    2027    1990    1949    1947    1911    2017    2007
    1991    1919    1979    1977    1979    2024    1888    1987    1989    1943
    1925    1960    1932    2000    2015    2011    2018    2002    2040    2017
    2018    2015    1997    1966    2002    1970    1913    2027    2074    1996
    1977    1955    2039    1949    2010    2008    1969    1928    1996    2016
    1993    2031    1966    1993    1939    1985    1952    1982    2042    2018
    1941    1926    1995    1941    2014    2049    2023    1973    2094    2009
    2021    1950    1930    1907    1989    1977    1936    1964    1980    2007
    1937    1990    1944    1944    1988    1978    2080    2050    1998    1931
    1957    1987    2033    1950    1969    1993    1983    1941    1967    1972
    2055    1992    1930    1998    2018    2051    2050    2008    1985    1951
    2001    1953    2012    1927    1988    1949    2023    1996    2075    2022
    1944    2024    1968    1946    1981    2011    1979    1985    1997    2033
    2057    2074    1966    2023    1946    2048    1980    1959    1962    1919
    1971    1982    1998    1956    1993    2035    1952    1910    1925    1984
    1927    1852    2004    1931    2002    2018    1947    1937    1938    1956
    1993    1996    2036    1964    1950    1933    1980    1985    1932    1941
    1963    2002    1952    1948    1970    2022    1947    1941    1992    1948
    1958    2014    1933    2025    1895    1915    1953    2011    1996    1933
    1961    1932    1971    1937    1992    1993    1945    1953    2010    1937
    1934    1927    1923    2038    1902    1989    1994    1967    1912    1858
    1928    1983    1904    1932    2033    2021    1957    1950    1979    1950
    1978    1959    1926    1991    1895    1894    1959    1920    1928    1918
    1982    2048    1964    2052    1958    1968    1933    1928    1916    1941
    2028    1944    2000    1911    1939    2007    1991    1979    1951    1948
    1961    1987    1971    2004    1942    1989    2004    1961    1959    1932
    1991    2001    2027    2050    1978    1983    1987    1937    1948    2051
    1998    2016    1952    1958    1992    2058    2010    1982    1927    1986
    2054    2058    2032    2012    1971    2017    2005    2000    2016    2035
    2023    2037    2049    2033    2027    1994    2007    2059    2004    2038
    2031    2022    2022    2024    2046    2013    2065    2020    2019    1966
    1973    2023    1999    1970    1897    1984    2027    2011    1984    1941
    1939    2066    1975    2062    1992    2006    1969    1990    1922    1941
    2051    1939    1985    1892    1942    1993    2004    1972    1946    1927
    1928    2031    1975    1922    1926    1954    1866    1995    1896    1865
    1992    1944    1995    1984    1943    1947    1945    1922    1897    1920
    1983    1985    1926    2008    1924    1928    1921    1903    1951    1929
    1912    1951    1947    1911    1978    1960    1945    1955    1899    1846
    1897    1932    1995    1944    1910    1921    1986    2001    1981    1942
    1931    1840    1855    1926    1917    1905    1928    1948    1891    1996
    1974    1987    1996    1939    1969    1971    1922    1916    1879    1954
    1936    1933    1932    1895    1988    1919    1921    1897    1928    1871
    1940    1913    1943    1945    1956    1954    1843    1911    1987    1954
    1805    1906    1890    1905    1905    1807    1864    1875    1863    1925
    1924    1922    1910    1885    1893    1926    1929    1860    1889    1946
    1891    1873    1891    1899    1960    1890    1881    1891    1888    1907
    1878    1908    1941    1938    1912    1890    1824    1810    1883    1826
    1916    1938    1908    1899    1853    1825    1788    1869    1913    1891
    1861    1834    1845    1825    1850    1903    1851    1934    1849    1858
    1819    1807    1889    1907    1904    1927    1943    1894    1848    1867
    1906    1874    1796    1849    1844    1887    1878    1896    1841    1871
    1904    1989    1954    1846    1854    1865    1856    1922    1914    1878
    1896    1874    1883    1937    1918    1911    1876    1886    1897    1892
    1852    1901    1884    1941    1852    1879    1852    1867    1902    1931
    1884    1903    1874    1901    1887    1830    1866    1870    1845    1909
    1869    1926    1874    1842    1930    1863    1782    1828    1853    1872
    1865    1806    1915    1878    1802    1825    1795    1786    1886    1883
    1884    1928    1849    1898    1889    1918    1904    1939    1844    1873
    1841    1882    1876    1840    1833    1762    1847    1823    1754    1808
    1856    1845    1886    1880    1874    1938    1920    1873    1883    1836
    1815    1866    1906    1892    1841    1891    1845    1865    1830    1857
    1774    1859    1905    1822    1827    1900    1858    1830    1864    1874
    1872    1816    1794    1830    1876    1901    1847    1853    1832    1837
    1845    1861    1843    1857    1913    1911    1900    1859    1870    1844
    1843    1840    1833    1783    1854    1867    1867    1937    1914    1906
    1943    1888    1911    1879    1944    1962    1903    1878    1904    1916
    1876    1893    1904    1897    1936    1916    1952    1904    1890    1958
    1856    1893    1938    1928    1852    1909    1872    1857    1898    1908
    1929    1937    1890    1872    1914    1869    1878    1871    1888    1822
    1928    1969    1942    1832    1849    1855    1882    1830    1806    1823
    1899    1871    1897    1838    1794    1827    1793    1877    1868    1876
    1811    1850    1861    1821    1843    1858    1796    1792    1825    1817
    1795    1901    1884    1823    1827    1876    1808    1838    1867    1827
    1784    1759    1782    1866    1846    1792    1831    1819    1840    1864
    1822    1828    1806    1848    1901    1839    1816    1837    1834    1758
    1751    1851    1796    1772    1766    1789    1793    1785    1870    1761
    1825    1783    1781    1740    1766    1780    1808    1710    1814    1777
    1781    1715    1779    1837    1780    1838    1809    1826    1740    1780
    1798    1793    1823    1827    1752    1826    1769    1798    1811    1707
    1741    1749    1752    1768    1795    1785    1748    1768    1738    1793
    1788    1828    1814    1801    1849    1789    1737    1824    1807    1739
    1745    1749    1755    1768    1735    1782    1740    1802    1732    1762
    1761    1749    1746    1758    1749    1732    1744    1782    1812    1735
    1735





DFT results :



 
          
 _chemical_formula_sum   'C10 H8 K N8 O6'

 _chemical_formula_weight                             375.34
 _chemical_compound_source                        'see text'
 

 
 _symmetry_cell_setting                              monoclinic
 _symmetry_space_group_name_Hall                   '-P 2ybc'
 _symmetry_space_group_name_H-M                    'P 21/c'
 _symmetry_Int_Tables_number                              14
 
 loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -x,1/2+y,1/2-z
   3 -x,-y,-z
   4 x,1/2-y,1/2+z
 
 _cell_length_a                                          3.6050
 _cell_length_b                                         19.9293
 _cell_length_c                                         18.4841
 _cell_angle_alpha                                            90
 _cell_angle_beta                                       100.5030
 _cell_angle_gamma                                            90
 _cell_volume                                           1305.742
 _cell_formula_units_Z                                 4

 _exptl_crystal_density_diffrn                         1.909
 
 loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_thermal_displace_type
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 _atom_site_U_iso_or_equiv
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K1 K Uiso 0.18211 0.78413 0.25777 1.000 0.0500 . . . .
O1 O Uiso -0.22358 0.76313 0.85485 1.000 0.0500 . . . .
O2 O Uiso -0.38963 0.98960 0.86256 1.000 0.0500 . . . .
O3 O Uiso 0.57540 0.78302 1.13289 1.000 0.0500 . . . .
O11 O Uiso -0.14692 0.35032 0.76927 1.000 0.0500 . . . .
O12 O Uiso 0.58862 0.36162 0.99806 1.000 0.0500 . . . .
O13 O Uiso -0.27624 0.61999 0.78397 1.000 0.0500 . . . .
N1 N Uiso -0.30141 0.87638 0.86231 1.000 0.0500 . . . .
N3 N Uiso -0.05567 0.94028 0.96478 1.000 0.0500 . . . .
N7 N Uiso 0.23103 0.77527 0.01413 1.000 0.0500 . . . .
N9 N Uiso 0.28796 0.87522 0.06614 1.000 0.0500 . . . .
N11 N Uiso 0.21446 0.35829 0.88442 1.000 0.0500 . . . .
N13 N Uiso 0.32346 0.45859 0.94922 1.000 0.0500 . . . .
N17 N Uiso -0.21745 0.50452 0.77911 1.000 0.0500 . . . .
N19 N Uiso 0.05035 0.55550 0.88124 1.000 0.0500 . . . .
C2 C Uiso -0.25395 0.93800 0.89500 1.000 0.0500 . . . .
C4 C Uiso 0.08588 0.88276 0.99701 1.000 0.0500 . . . .
C5 C Uiso 0.04784 0.82127 0.96367 1.000 0.0500 . . . .
C6 C Uiso -0.15994 0.81488 0.89151 1.000 0.0500 . . . .
C8 C Uiso 0.38373 0.80781 1.07701 1.000 0.0500 . . . .
C12 C Uiso 0.38443 0.39137 0.94679 1.000 0.0500 . . . .
C14 C Uiso 0.12121 0.48902 0.89007 1.000 0.0500 . . . .
C15 C Uiso -0.04352 0.45616 0.82743 1.000 0.0500 . . . .
C16 C Uiso -0.00649 0.38631 0.82200 1.000 0.0500 . . . .
C18 C Uiso -0.16176 0.56583 0.81107 1.000 0.0500 . . . .
H1 H Uiso -0.47089 0.87356 0.81142 1.000 0.0500 . . . .
H3 H Uiso -0.01309 0.98914 0.99282 0.500 0.0500 . . . .
H7 H Uiso 0.27971 0.72515 1.00563 1.000 0.0500 . . . .
H9 H Uiso 0.35717 0.91406 1.10245 1.000 0.0500 . . . .
H11 H Uiso 0.27541 0.30798 0.88155 1.000 0.0500 . . . .
H13 H Uiso 0.47322 0.49044 0.99349 0.500 0.0500 . . . .
H17 H Uiso -0.36297 0.49714 0.72644 1.000 0.0500 . . . .
H19 H Uiso 0.15081 0.59190 0.91955 1.000 0.0500 . . . .
 

 
 loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
 K1      O3           2.8761                     .     1_454                 yes
 K1      O3           2.9210                     .     1_554                 yes
 K1      O11          2.7244                     .     3_566                 yes
 K1      O1           2.6838                     .     4_564                 yes
 K1      O13          2.6283                     .     4_564                 yes
 K1      O1           2.7011                     .     4_664                 yes
 K1      O13          2.7118                     .     4_664                 yes
 O1      C6           1.2324                     .       .                   yes
 O2      C2           1.2447                     .       .                   yes
 O3      C8           1.2362                     .       .                   yes
 O11     C16          1.2413                     .       .                   yes
 O12     C12          1.2398                     .       .                   yes
 O13     C18          1.2292                     .       .                   yes
 N1      C2           1.3656                     .       .                   yes
 N1      C6           1.3976                     .       .                   yes
 N3      C2           1.3567                     .       .                   yes
 N3      C4           1.3485                     .       .                   yes
 N7      C5           1.3863                     .     1_554                 yes
 N7      C8           1.3569                     .     1_554                 yes
 N9      C4           1.3589                     .     1_554                 yes
 N9      C8           1.3925                     .     1_554                 yes
 N11     C12          1.3717                     .       .                   yes
 N11     C16          1.3937                     .       .                   yes
 N13     C12          1.3596                     .       .                   yes
 N13     C14          1.3432                     .       .                   yes
 N17     C15          1.3840                     .       .                   yes
 N17     C18          1.3561                     .       .                   yes
 N19     C14          1.3535                     .       .                   yes
 N19     C18          1.3956                     .       .                   yes
 N1      H1           1.0300                     .       .                   no
 N3      H3           1.1000                     .       .                   no
 N7      H7           1.0300                     .     1_554                 no
 N9      H9           1.0300                     .     1_554                 no
 N11     H11          1.0300                     .       .                   no
 N13     H13          1.1000                     .       .                   no
 N17     H17          1.0300                     .       .                   no
 N19     H19          1.0300                     .       .                   no
 C4      C5           1.3673                     .       .                   no
 C5      C6           1.4114                     .       .                   no
 C14     C15          1.3680                     .       .                   no
 C15     C16          1.4038                     .       .                   no
 
 loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
 O3      K1      O3            76.90           1_454     .     1_554         yes
 O3      K1      O11           80.91           1_454     .     3_566         yes
 O1      K1      O3            96.12           4_564     .     1_454         yes
 O3      K1      O13           75.04           1_454     .     4_564         yes
 O1      K1      O3           157.76           4_664     .     1_454         yes
 O3      K1      O13          124.49           1_454     .     4_664         yes
 O3      K1      O11           81.99           1_554     .     3_566         yes
 O1      K1      O3           158.11           4_564     .     1_554         yes
 O3      K1      O13          124.27           1_554     .     4_564         yes
 O1      K1      O3            94.70           4_664     .     1_554         yes
 O3      K1      O13           73.08           1_554     .     4_664         yes
 O1      K1      O11           76.39           4_564     .     3_566         yes
 O11     K1      O13          137.65           3_566     .     4_564         yes
 O1      K1      O11           77.51           4_664     .     3_566         yes
 O11     K1      O13          137.20           3_566     .     4_664         yes
 O1      K1      O13           72.21           4_564     .     4_564         yes
 O1      K1      O1            84.05           4_564     .     4_664         yes
 O1      K1      O13          126.18           4_564     .     4_664         yes
 O1      K1      O13          125.47           4_664     .     4_564         yes
 O13     K1      O13           84.91           4_564     .     4_664         yes
 O1      K1      O13           70.67           4_664     .     4_664         yes
 K1      O1      C6           134.65           4_465     .       .           yes
 K1      O1      C6           126.29           4_565     .       .           yes
 K1      O1      K1            84.05           4_465     .     4_565         yes
 K1      O3      C8           112.29           1_556     .       .           yes
 K1      O3      C8           153.51           1_656     .       .           yes
 K1      O3      K1            76.90           1_556     .     1_656         yes
 K1      O11     C16          135.32           3_566     .       .           yes
 K1      O13     C18          150.33           4_465     .       .           yes
 K1      O13     C18          122.54           4_565     .       .           yes
 K1      O13     K1            84.91           4_465     .     4_565         yes
 C2      N1      C6           127.61             .       .       .           yes
 C2      N3      C4           118.87             .       .       .           yes
 C5      N7      C8           109.23           1_554     .     1_554         yes
 C4      N9      C8           108.58           1_554     .     1_554         yes
 C12     N11     C16          127.12             .       .       .           yes
 C12     N13     C14          119.01             .       .       .           yes
 C15     N17     C18          109.43             .       .       .           yes
 C14     N19     C18          108.41             .       .       .           yes
 C6      N1      H1           115.00             .       .       .           no
 C2      N1      H1           117.00             .       .       .           no
 C4      N3      H3           122.00             .       .       .           no
 C2      N3      H3           119.00             .       .       .           no
 C5      N7      H7           128.00           1_554     .     1_554         no
 C8      N7      H7           123.00           1_554     .     1_554         no
 C8      N9      H9           128.00           1_554     .     1_554         no
 C4      N9      H9           124.00           1_554     .     1_554         no
 C12     N11     H11          116.00             .       .       .           no
 C16     N11     H11          116.00             .       .       .           no
 C14     N13     H13          118.00             .       .       .           no
 C12     N13     H13          122.00             .       .       .           no
 C15     N17     H17          127.00             .       .       .           no
 C18     N17     H17          123.00             .       .       .           no
 C14     N19     H19          125.00             .       .       .           no
 C18     N19     H19          127.00             .       .       .           no
 O2      C2      N1           121.55             .       .       .           yes
 O2      C2      N3           121.53             .       .       .           yes
 N1      C2      N3           116.91             .       .       .           yes
 N3      C4      C5           124.33             .       .       .           yes
 N3      C4      N9           127.17             .       .     1_556         yes
 N9      C4      C5           108.50           1_556     .       .           yes
 C4      C5      C6           119.94             .       .       .           no
 N7      C5      C4           107.04           1_556     .       .           yes
 N7      C5      C6           132.98           1_556     .       .           yes
 O1      C6      N1           120.22             .       .       .           yes
 O1      C6      C5           127.49             .       .       .           yes
 N1      C6      C5           112.29             .       .       .           yes
 O3      C8      N7           127.04             .       .     1_556         yes
 O3      C8      N9           126.32             .       .     1_556         yes
 N7      C8      N9           106.64           1_556     .     1_556         yes
 O12     C12     N13          121.53             .       .       .           yes
 N11     C12     N13          116.82             .       .       .           yes
 O12     C12     N11          121.64             .       .       .           yes
 N13     C14     N19          127.06             .       .       .           yes
 N13     C14     C15          124.08             .       .       .           yes
 N19     C14     C15          108.86             .       .       .           yes
 N17     C15     C14          106.77             .       .       .           yes
 N17     C15     C16          133.02             .       .       .           yes
 C14     C15     C16          120.20             .       .       .           no
 O11     C16     C15          126.77             .       .       .           yes
 N11     C16     C15          112.68             .       .       .           yes
 O11     C16     N11          120.55             .       .       .           yes
 O13     C18     N19          126.49             .       .       .           yes
 N17     C18     N19          106.53             .       .       .           yes
 O13     C18     N17          126.99             .       .       .           yes
 
 loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
 O3      K1      O1      C6           -50.92   4_564   4_565     .       .   no
 O13     K1      O1      K1           -49.75     .     4_565     .     4_465 no
 O3      K1      O13     C18           77.61   4_564   4_565     .       .   no
 O1      K1      O13     K1            49.38     .     4_565     .     4_465 no
 O13     K1      O1      C6          -174.55     .     4_465     .       .   no
 O13     K1      O1      K1            48.28     .     4_465     .     4_565 no
 O13     K1      O1      C6           167.12     .     4_565     .       .   no
 O13     K1      O3      C8           -35.22   4_565   1_556     .       .   no
 O1      K1      O13     K1           -49.56     .     4_465     .     4_565 no
 O1      K1      O13     C18         -118.53     .     4_565     .       .   no
 O1      K1      O3      C8            99.54   4_565   1_556     .       .   no
 O1      K1      O13     C18          109.56     .     4_465     .       .   no
 K1      O1      C6      C5           143.13   4_465     .       .       .   no
 K1      O1      C6      C5           -93.88   4_565     .       .       .   no
 K1      O1      C6      N1           -36.55   4_465     .       .       .   no
 K1      O1      C6      N1            86.43   4_565     .       .       .   no
 K1      O3      C8      N7           142.48   1_656     .       .     1_556 no
 K1      O3      C8      N7          -111.65   1_556     .       .     1_556 no
 K1      O3      C8      N9           -36.38   1_656     .       .     1_556 no
 K1      O3      C8      N9            69.49   1_556     .       .     1_556 no
 K1      O11     C16     N11            5.18   3_566     .       .       .   no
 K1      O11     C16     C15         -174.77   3_566     .       .       .   no
 K1      O13     C18     N17         -116.39   4_565     .       .       .   no
 K1      O13     C18     N19           63.95   4_565     .       .       .   no
 K1      O13     C18     N17           88.52   4_465     .       .       .   no
 K1      O13     C18     N19          -91.14   4_465     .       .       .   no
 C6      N1      C2      O2           178.71     .       .       .       .   no
 C6      N1      C2      N3            -2.01     .       .       .       .   no
 C2      N1      C6      O1          -179.23     .       .       .       .   no
 C2      N1      C6      C5             1.04     .       .       .       .   no
 C4      N3      C2      O2          -179.74     .       .       .       .   no
 C4      N3      C2      N1             0.98     .       .       .       .   no
 C2      N3      C4      C5             0.87     .       .       .       .   no
 C2      N3      C4      N9          -179.52     .       .       .     1_556 no
 C5      N7      C8      N9             1.14   1_554     .     1_554     .   no
 C4      N9      C8      N7            -1.02   1_554     .     1_554     .   no
 C16     N11     C12     O12         -176.97     .       .       .       .   no
 C16     N11     C12     N13            1.97     .       .       .       .   no
 C12     N11     C16     O11         -179.40     .       .       .       .   no
 C12     N11     C16     C15            0.56     .       .       .       .   no
 C14     N13     C12     O12          175.42     .       .       .       .   no
 C14     N13     C12     N11           -3.51     .       .       .       .   no
 C12     N13     C14     N19         -176.13     .       .       .       .   no
 C12     N13     C14     C15            2.75     .       .       .       .   no
 C18     N17     C15     C14            0.00     .       .       .       .   no
 C18     N17     C15     C16         -178.39     .       .       .       .   no
 C15     N17     C18     O13          179.95     .       .       .       .   no
 C15     N17     C18     N19           -0.34     .       .       .       .   no
 C18     N19     C14     N13          178.44     .       .       .       .   no
 C18     N19     C14     C15           -0.57     .       .       .       .   no
 C14     N19     C18     O13         -179.72     .       .       .       .   no
 C14     N19     C18     N17            0.56     .       .       .       .   no
 N3      C4      C5      C6            -1.87     .       .       .       .   no
 N3      C4      C5      N7           179.85     .       .       .     1_556 no
 N9      C4      C5      C6           178.46   1_556     .       .       .   no
 N9      C4      C5      N7             0.18   1_556     .       .     1_556 no
 C4      C5      C6      O1          -178.82     .       .       .       .   no
 C4      C5      C6      N1             0.89     .       .       .       .   no
 N7      C5      C6      O1            -1.07   1_556     .       .       .   no
 N7      C5      C6      N1           178.64   1_556     .       .       .   no
 N13     C14     C15     N17         -178.69     .       .       .       .   no
 N13     C14     C15     C16           -0.06     .       .       .       .   no
 N19     C14     C15     N17            0.36     .       .       .       .   no
 N19     C14     C15     C16          178.99     .       .       .       .   no
 N17     C15     C16     O11           -3.34     .       .       .       .   no
 N17     C15     C16     N11          176.70     .       .       .       .   no
 C14     C15     C16     O11          178.45     .       .       .       .   no
 C14     C15     C16     N11           -1.51     .       .       .       .   no
 
 loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
 _geom_hbond_publ_flag
N1      H1      O11         1.0300     1.8900     2.8943     164.00   2_456 yes
N3      H3      N3          1.1000     1.6100     2.7078     179.00   3_577 yes
N7_c    H7      O12         1.0300     1.8000     2.8230     172.00   3_667 yes
N9_c    H9      O2          1.0300     2.0200     2.9922     157.00   3_577 yes
N11     H11     O3          1.0300     1.9200     2.9488     173.00   3_667 yes
N13     H13     N13         1.1000     1.5500     2.6453     174.00   3_667 yes
N17     H17     O2          1.0300     1.7300     2.7568     177.00   2_446 yes
N19     H19     O12         1.0300     1.8800     2.8881     164.00   3_667 yes
 







;
_cod_data_source_file            Potassium-quadriurate.cif
_cod_data_source_block           Potassium-quadriurate
_cod_depositor_comments
;
 Changed the '_[local]_cod_cif_authors_sg_H-M', '_[local]_cod_data_source_file'
 and '_[local]_cod_data_source_block' data names to '_cod_original_sg_symbol_H-M',
 '_cod_data_source_file' and '_cod_data_source_block'.

 Antanas Vaitkus,
 2020-04-18

 Releasing structure 3000040 into public domain as published material.

The following automatic conversions were performed:

'_journal_paper_doi' value
'https://dx.doi.org/10.1016/j.crci.2015.02.003' was changed to
'10.1016/j.crci.2015.02.003'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3000040
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       9.5290
_pd_proc_ls_prof_cwr_factor      10.9572
_pd_proc_ls_prof_cwr_expected    3.5994
_pd_proc_ls_prof_chi2            9.2671
_pd_proc_ls_prof_echi2           9.4889
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
K1 0.1948(10) 0.78391(14) 0.25726(16) 0.0264(13) 1.00000 Uiso K
N1 -0.288(3) 0.87692(14) 0.8682(2) 0.0133(15) 1.00000 Uiso N
H1 -0.384(18) 0.8762(5) 0.8200(9) 0.0133(15) 1.00000 Uiso H
C2 -0.250(3) 0.93849(15) 0.9018(3) 0.0117(17) 1.00000 Uiso C
N3 -0.015(2) 0.94432(14) 0.9685(2) 0.0133(15) 1.00000 Uiso N
H3 -0.041(7) 0.9821(4) 0.9931(5) 0.0133(15) 0.50000 Uiso H
C4 0.067(3) 0.88546(14) 1.0035(2) 0.0117(17) 1.00000 Uiso C
C5 0.026(3) 0.82256(15) 0.9710(3) 0.0117(17) 1.00000 Uiso C
C6 -0.151(4) 0.81589(16) 0.8976(3) 0.0117(17) 1.00000 Uiso C
N7 0.252(2) 0.77711(19) 1.0168(2) 0.0133(15) 1.00000 Uiso N
H7 0.323(9) 0.7378(8) 1.0021(8) 0.0133(15) 1.00000 Uiso H
C8 0.418(3) 0.80983(20) 1.0785(3) 0.0117(17) 1.00000 Uiso C
N9 0.309(2) 0.87675(16) 1.0707(2) 0.0133(15) 1.00000 Uiso N
H9 0.327(10) 0.9037(6) 1.1035(7) 0.0133(15) 1.00000 Uiso H
O1 -0.221(2) 0.76256(14) 0.8623(2) 0.0049(13) 1.00000 Uiso O
O2 -0.382(2) 0.99030(15) 0.8658(2) 0.0049(13) 1.00000 Uiso O
O3 0.5762(20) 0.78227(18) 1.13642(19) 0.0049(13) 1.00000 Uiso O
N11 0.2017(17) 0.36062(15) 0.88554(20) 0.0133(15) 1.00000 Uiso N
H11 0.335(7) 0.3254(11) 0.8744(8) 0.0133(15) 1.00000 Uiso H
C12 0.3408(18) 0.39425(13) 0.94991(20) 0.0117(17) 1.00000 Uiso C
N13 0.3480(15) 0.46222(13) 0.9485(2) 0.0133(15) 1.00000 Uiso N
H13 0.569(4) 0.4821(3) 0.9671(11) 0.0133(15) 0.50000 Uiso H
C14 0.124(2) 0.48982(12) 0.8896(3) 0.0117(17) 1.00000 Uiso C
C15 -0.029(3) 0.45674(12) 0.8255(3) 0.0117(17) 1.00000 Uiso C
C16 -0.041(2) 0.38682(14) 0.8238(3) 0.0117(17) 1.00000 Uiso C
N17 -0.223(3) 0.50415(14) 0.7764(3) 0.0133(15) 1.00000 Uiso N
H17 -0.37(2) 0.4937(6) 0.735(2) 0.0133(15) 1.00000 Uiso H
C18 -0.166(3) 0.56549(15) 0.8077(3) 0.0117(17) 1.00000 Uiso C
N19 0.057(3) 0.55733(15) 0.8769(3) 0.0133(15) 1.00000 Uiso N
H19 0.116(17) 0.5862(5) 0.9066(15) 0.0133(15) 1.00000 Uiso H
O11 -0.1586(19) 0.3498(2) 0.7696(2) 0.0049(13) 1.00000 Uiso O
O12 0.5837(15) 0.36314(16) 0.99784(19) 0.0049(13) 1.00000 Uiso O
O13 -0.311(2) 0.61809(15) 0.7820(2) 0.0049(13) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.17900 0.25000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.00400 0.00300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 127.5(5) yes
C2 N3 C4 113.9(4) yes
C5 N7 C8 108.5(4) yes
C4 N9 C8 109.3(4) yes
C12 N11 C16 126.5(3) yes
C12 N13 C14 114.4(4) yes
C15 N17 C18 108.2(5) yes
C14 N19 C18 108.9(4) yes
C6 N1 H1 114.9(12) no
C2 N1 H1 117.0(8) no
C4 N3 H3 121.6(7) no
C2 N3 H3 115.2(12) no
C5 N7 H7 124.0(12) no
C8 N7 H7 125.3(16) no
C8 N9 H9 125.5(12) no
C4 N9 H9 122.8(17) no
C12 N11 H11 116.9(13) no
C16 N11 H11 112.7(11) no
C14 N13 H13 119.1(10) no
C12 N13 H13 116.8(7) no
C15 N17 H17 123.9(13) no
C18 N17 H17 127.7(15) no
C14 N19 H19 125(2) no
C18 N19 H19 126(2) no
O2 C2 N1 119.5(5) yes
O2 C2 N3 120.9(4) yes
N1 C2 N3 118.6(5) yes
N3 C4 N9 125.8(4) yes
N3 C4 C5 125.7(4) yes
N9 C4 C5 105.9(4) yes
N7 C5 C4 108.6(5) yes
N7 C5 C6 129.8(4) yes
C4 C5 C6 120.1(4) no
O1 C6 N1 121.2(6) yes
O1 C6 C5 127.0(4) yes
N1 C6 C5 111.4(3) yes
O3 C8 N7 125.1(4) yes
O3 C8 N9 126.0(5) yes
N7 C8 N9 107.5(5) yes
O12 C12 N13 118.8(4) yes
N11 C12 N13 118.3(3) yes
O12 C12 N11 117.1(3) yes
N13 C14 N19 126.6(5) yes
N13 C14 C15 125.8(3) yes
N19 C14 C15 106.8(5) yes
N17 C15 C14 107.9(3) yes
N17 C15 C16 130.4(6) yes
C14 C15 C16 120.2(5) no
O11 C16 C15 127.6(5) yes
N11 C16 C15 109.9(5) yes
O11 C16 N11 120.0(4) yes
O13 C18 N19 126.1(4) yes
N17 C18 N19 107.8(4) yes
O13 C18 N17 125.9(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.855(6) 1_454 yes
K1 O3 2.828(6) 1_554 yes
K1 O11 2.709(5) 3_566 yes
K1 O1 2.817(6) 4_564 yes
K1 O13 2.766(6) 4_564 yes
K1 O1 2.752(6) 4_664 yes
K1 O13 2.627(6) 4_664 yes
O1 C6 1.249(5) . yes
O2 C2 1.273(6) . yes
O3 C8 1.245(7) . yes
O11 C16 1.254(6) . yes
O12 C12 1.286(6) . yes
O13 C18 1.228(6) . yes
N1 C2 1.371(5) . yes
N1 C6 1.386(7) . yes
N3 C2 1.368(8) . yes
N3 C4 1.346(5) . yes
N7 C5 1.396(8) . yes
N7 C8 1.354(7) . yes
N9 C4 1.393(8) . yes
N9 C8 1.391(6) . yes
N11 C12 1.378(5) . yes
N11 C16 1.405(7) . yes
N13 C12 1.355(4) . yes
N13 C14 1.349(7) . yes
N17 C15 1.405(8) . yes
N17 C18 1.352(5) . yes
N19 C14 1.380(4) . yes
N19 C18 1.391(9) . yes
N1 H1 0.90(2) . no
N3 H3 0.893(10) . no
N7 H7 0.882(19) . no
N9 H9 0.804(13) . no
N11 H11 0.90(2) . no
N13 H13 0.900(15) . no
N17 H17 0.87(4) . no
N19 H19 0.80(2) . no
C4 C5 1.386(5) . no
C5 C6 1.396(9) . no
C14 C15 1.380(7) . no
C15 C16 1.394(4) . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O11 0.90(2) 2.18(4) 2.985(8) 150(5) 2_456 yes
N3 H3 N3 0.893(10) 1.626(9) 2.500(4) 165(2) 3_577 yes
N7 H7 O12 0.882(19) 2.040(17) 2.880(5) 159(2) 3_667 yes
N9 H9 O2 0.804(13) 2.187(12) 2.890(5) 146.3(12) 3_577 yes
N11 H11 O3 0.90(2) 2.18(2) 3.006(5) 152(2) 3_667 yes
N13 H13 N13 0.900(15) 1.893(17) 2.517(5) 124.7(14) 3_667 yes
N17 H17 O2 0.87(4) 1.92(4) 2.766(8) 164(3) 2_446 yes
N19 H19 O12 0.80(2) 2.15(3) 2.908(7) 160(3) 3_667 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_publ_flag
K1 O1 C6 N1 84.0(14) 4_565 no
K1 O1 C6 C5 142.4(10) 4_465 no
K1 O1 C6 N1 -29.7(16) 4_465 no
K1 O1 C6 C5 -103.9(12) 4_565 no
K1 O3 C8 N9 59.0(11) 1_556 no
K1 O3 C8 N9 -54.4(16) 1_656 no
K1 O3 C8 N7 -106.1(9) 1_556 no
K1 O3 C8 N7 140.6(7) 1_656 no
K1 O11 C16 N11 15.9(11) 3_566 no
K1 O11 C16 C15 176.1(7) 3_566 no
K1 O13 C18 N17 91.5(12) 4_465 no
K1 O13 C18 N19 65.8(11) 4_565 no
K1 O13 C18 N19 -82.1(17) 4_465 no
K1 O13 C18 N17 -120.7(10) 4_565 no
C2 N1 C6 C5 3.2(18) . no
C2 N1 C6 O1 176.4(11) . no
C6 N1 C2 N3 8.7(17) . no
C6 N1 C2 O2 177.4(11) . no
C4 N3 C2 O2 173.0(9) . no
C4 N3 C2 N1 -18.6(12) . no
C2 N3 C4 N9 177.6(9) . no
C2 N3 C4 C5 18.9(14) . no
C8 N7 C5 C4 2.9(10) . no
C8 N7 C5 C6 168.6(11) . no
C5 N7 C8 O3 165.1(10) . no
C5 N7 C8 N9 -2.3(10) . no
C4 N9 C8 N7 0.9(10) . no
C4 N9 C8 O3 -166.3(10) . no
C8 N9 C4 N3 -161.3(9) . no
C8 N9 C4 C5 0.9(10) . no
C12 N11 C16 O11 -177.2(6) . no
C16 N11 C12 N13 -21.6(10) . no
C16 N11 C12 O12 -174.6(6) . no
C12 N11 C16 C15 19.4(10) . no
C14 N13 C12 O12 170.1(5) . no
C14 N13 C12 N11 17.6(8) . no
C12 N13 C14 N19 175.2(8) . no
C12 N13 C14 C15 -16.5(10) . no
C18 N17 C15 C14 4.4(11) . no
C18 N17 C15 C16 169.9(10) . no
C15 N17 C18 O13 -175.7(10) . no
C15 N17 C18 N19 -1.1(12) . no
C14 N19 C18 N17 -2.7(12) . no
C14 N19 C18 O13 171.9(9) . no
C18 N19 C14 N13 175.5(8) . no
C18 N19 C14 C15 5.4(11) . no
N9 C4 C5 N7 -2.2(10) . no
N3 C4 C5 C6 -7.4(17) . no
N3 C4 C5 N7 159.9(9) . no
N9 C4 C5 C6 -169.6(10) . no
N7 C5 C6 O1 19(2) . no
N7 C5 C6 N1 -168.3(10) . no
C4 C5 C6 O1 -176.8(12) . no
C4 C5 C6 N1 -4.0(16) . no
N13 C14 C15 N17 -176.2(7) . no
N19 C14 C15 C16 -173.2(9) . no
N13 C14 C15 C16 16.6(14) . no
N19 C14 C15 N17 -6.0(11) . no
C14 C15 C16 N11 -15.6(11) . no
N17 C15 C16 O11 18.6(16) . no
N17 C15 C16 N11 -179.5(9) . no
C14 C15 C16 O11 -177.4(8) . no
