#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210920.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_7210920
loop_
_publ_author_name
'Chierotti, Michele R.'
'Gaglioti, Katia'
'Gobetto, Roberto'
'Braga, Dario'
'Grepioni, Fabrizia'
'Maini, Lucia'
_publ_section_title
;
 From molecular crystals to salt co-crystals of barbituric acid via the
 carbonate ion and an improvement of the solid state properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7598
_journal_paper_doi               10.1039/c3ce40938d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'K C4 H3 N2 O3, (C4 H4 N2 O3)0.5, (H2 O)1.5'
_chemical_formula_sum            'C12 H16 K2 N6 O12'
_chemical_formula_weight         514.51
_chemical_name_common            KBA_BA0.5_1.5H2O
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.41(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.686(5)
_cell_length_b                   16.190(2)
_cell_length_c                   10.926(3)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2373
_cell_measurement_theta_min      2.7685
_cell_volume                     1948.4(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7363
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+4.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                1772
_reflns_number_total             2407
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40938d.txt
_cod_data_source_block           ba2_k_formii_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7210920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.02894(8) 0.0000 0.36834(10) 0.0338(3) Uani 1 2 d S
K2 K -0.32529(10) 0.0000 0.14065(16) 0.0684(5) Uani 1 2 d S
O8 O -0.1623(3) 0.0000 0.0442(4) 0.0519(9) Uani 1 2 d S
O7 O -0.4487(5) 0.0000 -0.1902(7) 0.102(2) Uani 1 2 d S
O9 O 0.2701(4) 0.0000 0.5496(7) 0.0715(13) Uani 1 2 d S
H130 H 0.050(3) 0.2874(19) 0.207(4) 0.034(8) Uiso 1 1 d .
H900 H 0.313(4) 0.037(3) 0.562(6) 0.090(17) Uiso 1 1 d .
H300 H -0.109(3) 0.202(2) 0.544(4) 0.037(9) Uiso 1 1 d .
H100 H -0.207(3) 0.206(2) 0.131(4) 0.045(10) Uiso 1 1 d .
H800 H -0.210(4) -0.046(3) -0.007(6) 0.090(16) Uiso 1 1 d .
H700 H -0.474(10) -0.055(5) -0.240(14) 0.29(6) Uiso 1 1 d .
O6 O -0.2339(3) 0.34844(13) 0.0706(3) 0.0520(7) Uani 1 1 d .
O4 O -0.1089(2) 0.34729(12) 0.5950(2) 0.0390(5) Uani 1 1 d .
O2 O -0.14262(19) 0.10998(12) 0.3473(2) 0.0364(5) Uani 1 1 d .
N3 N -0.1295(2) 0.23062(14) 0.4646(3) 0.0303(5) Uani 1 1 d .
N1 N -0.1882(2) 0.23070(14) 0.2113(3) 0.0308(5) Uani 1 1 d .
C2 C -0.1530(2) 0.18582(17) 0.3413(3) 0.0264(5) Uani 1 1 d .
C5 C -0.1707(3) 0.35828(18) 0.3330(3) 0.0349(7) Uani 1 1 d .
H5 H -0.1756 0.4156 0.3303 0.042 Uiso 1 1 calc R
C4 C -0.1352(2) 0.31602(17) 0.4696(3) 0.0288(6) Uani 1 1 d .
C6 C -0.1990(3) 0.31625(16) 0.2005(3) 0.0316(6) Uani 1 1 d .
O14 O 0.0560(2) 0.14119(12) 0.2584(2) 0.0405(5) Uani 1 1 d .
O12 O 0.0000 0.37773(17) 0.0000 0.0399(7) Uani 1 2 d S
N13 N 0.0315(2) 0.25875(14) 0.1304(3) 0.0318(5) Uani 1 1 d .
C14 C 0.0315(2) 0.17502(16) 0.1400(3) 0.0293(6) Uani 1 1 d .
C12 C 0.0000 0.3031(2) 0.0000 0.0275(8) Uani 1 2 d S
C15 C 0.0000 0.1263(2) 0.0000 0.0304(8) Uani 1 2 d S
H15A H -0.0683 0.0908 -0.0412 0.036 Uiso 0.50 1 calc PR
H15B H 0.0683 0.0908 0.0412 0.036 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O9 K1 O8 133.60(16) . .
O9 K1 O14 79.60(9) . 6
O8 K1 O14 75.56(7) . 6
O9 K1 O14 79.60(9) . .
O8 K1 O14 75.56(7) . .
O14 K1 O14 113.67(9) 6 .
O9 K1 O2 70.86(11) . 2_556
O8 K1 O2 138.89(6) . 2_556
O14 K1 O2 145.15(7) 6 2_556
O14 K1 O2 79.22(6) . 2_556
O9 K1 O2 70.86(11) . 5_556
O8 K1 O2 138.89(6) . 5_556
O14 K1 O2 79.22(6) 6 5_556
O14 K1 O2 145.15(7) . 5_556
O2 K1 O2 74.02(9) 2_556 5_556
O9 K1 O2 134.14(8) . 6
O8 K1 O2 78.74(9) . 6
O14 K1 O2 80.02(6) 6 6
O14 K1 O2 146.24(7) . 6
O2 K1 O2 107.64(6) 2_556 6
O2 K1 O2 65.20(9) 5_556 6
O9 K1 O2 134.14(8) . .
O8 K1 O2 78.74(9) . .
O14 K1 O2 146.24(7) 6 .
O14 K1 O2 80.02(6) . .
O2 K1 O2 65.20(9) 2_556 .
O2 K1 O2 107.64(6) 5_556 .
O2 K1 O2 73.75(8) 6 .
O9 K1 K1 108.26(13) . 5_556
O8 K1 K1 118.13(10) . 5_556
O14 K1 K1 123.16(5) 6 5_556
O14 K1 K1 123.16(5) . 5_556
O2 K1 K1 53.94(5) 2_556 5_556
O2 K1 K1 53.94(5) 5_556 5_556
O2 K1 K1 53.70(5) 6 5_556
O2 K1 K1 53.70(5) . 5_556
O9 K1 K2 174.03(12) . .
O8 K1 K2 52.36(10) . .
O14 K1 K2 103.49(6) 6 .
O14 K1 K2 103.49(6) . .
O2 K1 K2 104.50(7) 2_556 .
O2 K1 K2 104.50(7) 5_556 .
O2 K1 K2 42.82(4) 6 .
O2 K1 K2 42.82(4) . .
K1 K1 K2 65.77(6) 5_556 .
O9 K1 K2 45.06(13) . 5_556
O8 K1 K2 178.66(10) . 5_556
O14 K1 K2 103.77(5) 6 5_556
O14 K1 K2 103.77(5) . 5_556
O2 K1 K2 41.67(5) 2_556 5_556
O2 K1 K2 41.67(5) 5_556 5_556
O2 K1 K2 102.32(6) 6 5_556
O2 K1 K2 102.32(6) . 5_556
K1 K1 K2 63.21(5) 5_556 5_556
K2 K1 K2 128.98(6) . 5_556
O2 K2 O2 81.42(10) . 6
O2 K2 O12 165.82(8) . 3_445
O2 K2 O12 92.05(8) 6 3_445
O2 K2 O12 92.05(8) . 7_455
O2 K2 O12 165.82(8) 6 7_455
O12 K2 O12 91.42(10) 3_445 7_455
O2 K2 O7 121.02(12) . .
O2 K2 O7 121.02(12) 6 .
O12 K2 O7 73.11(11) 3_445 .
O12 K2 O7 73.11(11) 7_455 .
O2 K2 O9 70.93(9) . 5_556
O2 K2 O9 70.93(9) 6 5_556
O12 K2 O9 95.07(8) 3_445 5_556
O12 K2 O9 95.07(8) 7_455 5_556
O7 K2 O9 162.69(17) . 5_556
O2 K2 O8 74.42(7) . .
O2 K2 O8 74.42(7) 6 .
O12 K2 O8 116.07(6) 3_445 .
O12 K2 O8 116.07(6) 7_455 .
O7 K2 O8 63.59(16) . .
O9 K2 O8 133.72(12) 5_556 .
O2 K2 K2 136.04(6) . 5_455
O2 K2 K2 136.04(6) 6 5_455
O12 K2 K2 45.71(5) 3_445 5_455
O12 K2 K2 45.71(5) 7_455 5_455
O7 K2 K2 65.42(16) . 5_455
O9 K2 K2 97.28(12) 5_556 5_455
O8 K2 K2 129.01(9) . 5_455
O2 K2 K1 47.62(6) . .
O2 K2 K1 47.62(6) 6 .
O12 K2 K1 133.61(5) 3_445 .
O12 K2 K1 133.61(5) 7_455 .
O7 K2 K1 105.61(16) . .
O9 K2 K1 91.69(11) 5_556 .
O8 K2 K1 42.02(7) . .
K2 K2 K1 171.03(7) 5_455 .
O2 K2 K1 46.09(6) . 5_556
O2 K2 K1 46.09(6) 6 5_556
O12 K2 K1 121.23(6) 3_445 5_556
O12 K2 K1 121.23(6) 7_455 5_556
O7 K2 K1 156.64(15) . 5_556
O9 K2 K1 40.67(9) 5_556 5_556
O8 K2 K1 93.05(8) . 5_556
K2 K2 K1 137.94(8) 5_455 5_556
K1 K2 K1 51.02(6) . 5_556
K1 O8 K2 85.61(12) . .
K1 O9 K2 94.27(15) . 5_556
C2 O2 K2 125.86(17) . .
C2 O2 K1 128.22(16) . 5_556
K2 O2 K1 92.24(8) . 5_556
C2 O2 K1 132.11(18) . .
K2 O2 K1 89.56(7) . .
K1 O2 K1 72.36(6) 5_556 .
C2 N3 C4 126.0(2) . .
C2 N1 C6 124.4(2) . .
O2 C2 N1 122.4(2) . .
O2 C2 N3 122.5(2) . .
N1 C2 N3 115.0(2) . .
C6 C5 C4 121.2(3) . .
O4 C4 N3 117.4(2) . .
O4 C4 C5 126.7(3) . .
N3 C4 C5 115.9(2) . .
O6 C6 N1 116.5(2) . .
O6 C6 C5 126.1(3) . .
N1 C6 C5 117.4(2) . .
C14 O14 K1 144.67(19) . .
C12 O12 K2 135.71(5) . 3
C12 O12 K2 135.71(5) . 7_455
K2 O12 K2 88.58(10) 3 7_455
C14 N13 C12 125.7(2) . .
O14 C14 N13 121.0(2) . .
O14 C14 C15 121.5(2) . .
N13 C14 C15 117.6(2) . .
O12 C12 N13 121.51(16) . 2
O12 C12 N13 121.51(16) . .
N13 C12 N13 117.0(3) 2 .
C14 C15 C14 116.3(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O9 2.681(5) .
K1 O8 2.697(4) .
K1 O14 2.731(2) 6
K1 O14 2.731(2) .
K1 O2 2.958(2) 2_556
K1 O2 2.958(2) 5_556
K1 O2 2.967(2) 6
K1 O2 2.967(2) .
K1 K1 3.498(2) 5_556
K1 K2 4.017(3) .
K1 K2 4.103(4) 5_556
K2 O2 2.730(3) .
K2 O2 2.730(3) 6
K2 O12 2.765(2) 3_445
K2 O12 2.765(2) 7_455
K2 O7 2.773(7) .
K2 O9 2.912(6) 5_556
K2 O8 3.190(5) .
K2 K2 3.862(4) 5_455
K2 K1 4.103(4) 5_556
O9 K2 2.912(6) 5_556
O6 C6 1.260(3) .
O4 C4 1.258(3) .
O2 C2 1.234(3) .
O2 K1 2.958(2) 5_556
N3 C2 1.358(3) .
N3 C4 1.388(3) .
N1 C2 1.357(3) .
N1 C6 1.390(3) .
C5 C6 1.391(4) .
C5 C4 1.392(4) .
O14 C14 1.220(3) .
O12 C12 1.208(5) .
O12 K2 2.765(2) 3
O12 K2 2.765(2) 7_455
N13 C14 1.360(3) .
N13 C12 1.374(3) .
C14 C15 1.497(3) .
C12 N13 1.374(3) 2
C15 C14 1.497(3) 2
