#------------------------------------------------------------------------------
#$Date: 2019-11-14 14:17:55 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235079.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_7235079
loop_
_publ_author_name
'Salcedo, Inés R.'
'Colodrero, Rosario M. P.'
'Bazaga-García, Montse'
'Vasileiou, Antonia'
'Papadaki, Maria'
'Olivera-Pastor, Pascual'
'Infantes-Molina, Antonia'
'Losilla, Enrique R.'
'Mezei, Gellert'
'Cabeza, Aurelio'
'Demadis, Konstantinos D.'
_publ_section_title
;
 From light to heavy alkali metal tetraphosphonates (M = Li, Na, K, Rb,
 Cs): cation size-induced structural diversity and water-facilitated
 proton conductivity
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7648
_journal_paper_doi               10.1039/C8CE01351A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C5 Li N O6 P2'
_chemical_formula_weight         238.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2018-05-29T10:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2018-06-14 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                85.902(4)
_cell_angle_beta                 77.676(5)
_cell_angle_gamma                85.588(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9014(4)
_cell_length_b                   9.2693(7)
_cell_length_c                   9.5123(7)
_cell_measurement_temperature    298
_cell_volume                     506.03(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.18972
_diffrn_source                   synchrotron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2018-05-29T10:20|LiHDTMP_anhydrous|LiHDTMP_anhydrous|X'PERT
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        19.195
_pd_meas_2theta_range_min        0.187
_pd_phase_name                   LiHDTMP_anhydrous
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        19.19492
_pd_proc_2theta_range_min        0.18692
_pd_proc_info_datetime           2018-05-29T10:20:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    171967.     2:    145646.     3:    139408.     4:    187026.    
      5:    243999.     6:    220297.     7:    165809.     8:    132401.    
      9:    110613.    10:    98685.0    11:    89802.6    12:    87353.9    
     13:    77731.6    14:    72230.4    15:    66414.5    16:    63740.3    
     17:    62387.3    18:    63425.7    19:    66335.8    20:    67575.1    
     21:    67519.1    22:    65806.0    23:    62748.4    24:    60879.5    
     25:    56137.9    26:    52671.1    27:    49803.5    28:    47961.5    
     29:    46100.2    30:    44866.4    31:    43668.1    32:    42698.3    
     33:    41938.2    34:    41978.2    35:    41770.3    36:    41878.2    
;
_pd_proc_ls_peak_cutoff          0.00800
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.02304  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.93396, Max=   1.03475
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.639
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   36.237
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0013
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0080 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0103
_pd_proc_ls_prof_wR_expected     0.0010
_pd_proc_ls_prof_wR_factor       0.0115
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   12.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     33
_refine_ls_R_Fsqd_factor         0.06962
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.807
_reflns_d_resolution_low         9.278
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              -11
_reflns_number_total             2021
_cod_data_source_file            c8ce01351a2.cif
_cod_data_source_block           LiHDTMP_anhydrous_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (35
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        506.04(8)
_cod_database_code               7235079
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
P P1 0.6220(16) 0.2214(9) 0.0511(9) 1.0 Uiso 0.0349(33) 2
P P2 0.8420(15) 0.6226(9) 0.3200(11) 1.0 Uiso 0.0396(32) 2
O O1 0.6806(29) 0.3448(17) -0.0608(16) 1.0 Uiso 0.0334(21) 2
O O2 0.4333(25) 0.1348(15) 0.0195(16) 1.0 Uiso 0.0334(21) 2
O O3 0.8276(28) 0.1121(17) 0.0643(18) 1.0 Uiso 0.0334(21) 2
O O4 0.6848(27) 0.6155(15) 0.4689(16) 1.0 Uiso 0.0334(21) 2
O O5 0.1018(24) 0.5696(15) 0.3231(19) 1.0 Uiso 0.0334(21) 2
O O6 0.8287(29) 0.7722(17) 0.2398(16) 1.0 Uiso 0.0334(21) 2
N N1 0.666(4) 0.3573(18) 0.2960(22) 1.0 Uiso 0.0334(21) 2
Li Li1 0.793(8) 0.921(5) 0.068(5) 1.0 Uiso 0.03 2
C C1 0.493(4) 0.2737(25) 0.2383(21) 1.0 Uiso 0.0334(21) 2
C C2 0.732(4) 0.4935(20) 0.2102(20) 1.0 Uiso 0.0334(21) 2
C C3 0.854(4) 0.2585(23) 0.3356(29) 1.0 Uiso 0.0334(21) 2
C C4 0.800(4) 0.1254(22) 0.4382(27) 1.0 Uiso 0.0334(21) 2
C C5 0.045(4) 0.0605(22) 0.4481(26) 1.0 Uiso 0.0334(21) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
P 4.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 12.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
Li 2.0 0.000 0.000 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530
168.261 0.03770 International_Tables_Vol_C
C 10.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
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
_geom_angle_publ_flag
O1 P1 O2 111.4(11) 1_555 1_555 n
O1 P1 O3 114.7(12) 1_555 1_555 n
O1 P1 C1 116.2(10) 1_555 1_555 n
O2 P1 O3 106.4(11) 1_555 1_555 n
O2 P1 C1 101.5(9) 1_555 1_555 n
O3 P1 C1 105.5(12) 1_555 1_555 n
O4 P2 O5 112.4(12) 1_555 1_655 n
O4 P2 O6 113.3(10) 1_555 1_555 n
O4 P2 C2 106.6(10) 1_555 1_555 n
O5 P2 O6 111.2(11) 1_655 1_555 n
O5 P2 C2 106.9(10) 1_655 1_555 n
O6 P2 C2 105.8(10) 1_555 1_555 n
P1 O2 Li1 160.3(21) 1_555 -1_665 n
P1 O3 Li1 120.2(18) 1_555 1_545 n
P1 O3 Li1 133.8(16) 1_555 -1_765 n
Li1 O3 Li1 90.4(23) 1_545 -1_765 n
P2 O6 Li1 156.8(19) 1_555 1_555 n
C1 N1 C2 114.0(17) 1_555 1_555 n
C1 N1 C3 111.0(18) 1_555 1_555 n
C2 N1 C3 117.7(19) 1_555 1_555 n
O2 Li1 O3 116.4(27) -1_665 1_565 n
O2 Li1 O3 115.2(23) -1_665 -1_765 n
O2 Li1 O6 109.4(27) -1_665 1_555 n
O2 Li1 Li1 127.4(30) -1_665 -1_775 n
O3 Li1 O3 89.6(23) 1_565 -1_765 n
O3 Li1 O6 125.1(25) 1_565 1_555 n
O3 Li1 Li1 52.1(17) 1_565 -1_775 n
O3 Li1 O6 97.1(20) -1_765 1_555 n
O3 Li1 Li1 37.5(11) -1_765 -1_775 n
O6 Li1 Li1 116.6(27) 1_555 -1_775 n
P1 C1 N1 110.3(15) 1_555 1_555 n
P2 C2 N1 111.3(13) 1_555 1_555 n
N1 C3 C4 121.3(20) 1_555 1_555 n
C3 C4 C5 102.2(17) 1_555 1_655 n
C4 C5 C5 93.5(22) 1_455 -1_556 n
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
P1 O1 1.514(16) 1_555 n
P1 O2 1.513(15) 1_555 n
P1 O3 1.540(15) 1_555 n
P1 Li1 2.90(5) 1_545 n
P1 C1 1.864(16) 1_555 n
P2 O4 1.519(16) 1_555 n
P2 O5 1.579(14) 1_655 n
P2 O6 1.540(16) 1_555 n
P2 C2 1.878(13) 1_555 n
O1 P1 1.514(16) 1_555 n
O2 P1 1.513(15) 1_555 n
O2 Li1 1.84(4) -1_665 n
O3 P1 1.540(15) 1_555 n
O3 Li1 1.80(5) 1_545 n
O3 Li1 2.33(5) -1_765 n
O4 P2 1.519(16) 1_555 n
O5 P2 1.579(14) 1_455 n
O6 P2 1.540(16) 1_555 n
O6 Li1 2.09(5) 1_555 n
N1 C1 1.534(19) 1_555 n
N1 C2 1.485(14) 1_555 n
N1 C3 1.478(21) 1_555 n
Li1 P1 2.90(5) 1_565 n
Li1 O2 1.84(4) -1_665 n
Li1 O3 1.80(5) 1_565 n
Li1 O3 2.33(5) -1_765 n
Li1 O6 2.09(5) 1_555 n
Li1 Li1 2.95(10) -1_775 n
C1 P1 1.864(16) 1_555 n
C1 N1 1.534(19) 1_555 n
C2 P2 1.878(13) 1_555 n
C2 N1 1.485(14) 1_555 n
C3 N1 1.478(21) 1_555 n
C3 C4 1.527(24) 1_555 n
C4 C3 1.527(24) 1_555 n
C4 C5 1.544(24) 1_655 n
C4 C5 2.212(32) -1_656 n
C5 C4 1.544(24) 1_455 n
C5 C4 2.212(32) -1_656 n
C5 C5 1.492(15) -1_556 n
