LMucko/crystallography-open-database huggingface dataset:
Supramolecular Gel Control of Cisplatin Crystallization: Identification of a New Solvate Form Using a Cisplatin-Mimetic Gelator
Dawn, Arnab; Andrew, Katherine S.; Yufit, Dmitry S.; Hong, Yuexian; Reddy, J. Prakasha; Jones, Christopher D.; Aguilar, Juan A.; Steed, Jonathan W.; Crystal Growth & Design 15 (2015) 4591–; doi:10.1021/acs.cgd.5b00840

data_4513538
_publ_section_title
;
 Supramolecular Gel Control of Cisplatin Crystallization: Identification
 of a New Solvate Form Using a Cisplatin-Mimetic Gelator
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4591
_journal_paper_doi               10.1021/acs.cgd.5b00840
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(Cl2 H6 N2 Pt), C4 H9 N O'
_chemical_formula_sum            'C4 H21 Cl4 N5 O Pt2'
_chemical_formula_weight         687.24
_chemical_name_systematic
;
 ? 
;
_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             2015-01-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                108.616(2)
_cell_angle_beta                 91.868(2)
_cell_angle_gamma                95.517(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2421(2)
_cell_length_b                   10.1937(3)
_cell_length_c                   12.9498(3)
_cell_measurement_reflns_used    5730
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.23
_cell_volume                     775.52(4)
_cod_data_source_file            cg5b00840_si_002.cif
_cod_data_source_block           15srv014
_cod_depositor_comments          'Adding full bibliography for 4513538.cif.'
_cod_database_code               4513538
_olex2_submission_special_instructions 'No special instructions were received'
Structural transformations and the critical and noncritical parameters during the phase transition in the (NH4)2KWO3F3 oxyfluoride
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 53 (2011) 1672–1679; doi:10.1134/S1063783411080208

data_1529431
_publ_section_title
;
 Structural transformations and the critical and noncritical parameters
 during the phase transition in the (NH4)2KWO3F3 oxyfluoride
;
_journal_issue                   8
_journal_name_full               'Physics of the Solid State'
_journal_page_first              1672
_journal_page_last               1679
_journal_paper_doi               10.1134/S1063783411080208
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F12 H32 K4.59 N7.41 O12 W4'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   8.96124(9)
_cell_length_b                   8.96124(9)
_cell_length_c                   8.96124(9)
_cell_volume                     719.622(13)
_cod_data_source_file            NH42KWO3F3_298K.cif
_cod_data_source_block           a
_cod_original_cell_volume        719.62(1)
_cod_original_sg_symbol_Hall     '-F 4 2 3        '
_cod_original_sg_symbol_H-M      'F M 3 M         '
_cod_original_formula_sum        'F12 H32 K4.59 N7.41 O12 W4 '
_cod_database_code               1529431
_cod_database_fobs_code          1529431
Structural transformations and the critical and noncritical parameters during the phase transition in the (NH4)2KWO3F3 oxyfluoride
M.S. Molokeev; S.V. Misyul; Physics of the Solid State 53 (2011) 1672–1679; doi:10.1134/S1063783411080208

data_1529432
_publ_section_title
;
 Structural transformations and the critical and noncritical parameters
 during the phase transition in the (NH4)2KWO3F3 oxyfluoride
;
_journal_issue                   8
_journal_name_full               'Physics of the Solid State'
_journal_page_first              1672
_journal_page_last               1679
_journal_paper_doi               10.1134/S1063783411080208
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 H6 K1.28 N1.72 O3 W'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   6.3036(3)
_cell_length_b                   8.9891(3)
_cell_length_c                   6.2976(4)
_cell_volume                     356.85(3)
_cod_data_source_file            NH42KWO3F3_133K.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2AB 2A       '
_cod_original_sg_symbol_H-M      'P M M N         '
_cod_database_code               1529432
_cod_database_fobs_code          1529432
Structure transformations during phase transitions in the K3WO3F3 oxyfluoride
M.S. Molokeev; S.V. Misyul; V.D. Fokina; A.G. Kocharova; K.S. Aleksandrov; Physics of the Solid State 53 (2011) 834–839; doi:10.1134/S1063783411040251

data_1529433
_publ_section_title
;
 Structure transformations during phase transitions in the K3WO3F3
 oxyfluoride
;
_journal_issue                   4
_journal_name_full               'Physics of the Solid State'
_journal_page_first              834
_journal_page_last               839
_journal_paper_doi               10.1134/S1063783411040251
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 K3 O3 W'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 135.167(3)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   8.7355(3)
_cell_length_b                   8.6901(4)
_cell_length_c                   6.1569(3)
_cell_volume                     329.53(3)
_cod_data_source_file            K3WO3F3_293K.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     'C -2Y           '
_cod_original_sg_symbol_H-M      'C M             '
_cod_original_formula_sum        'F3 K3 O3 W '
_cod_database_code               1529433
_cod_database_fobs_code          1529433
Structure transformations during phase transitions in the K3WO3F3 oxyfluoride
M.S. Molokeev; S.V. Misyul; V.D. Fokina; A.G. Kocharova; K.S. Aleksandrov; Physics of the Solid State 53 (2011) 834–839; doi:10.1134/S1063783411040251

data_1529434
_publ_section_title
;
 Structure transformations during phase transitions in the K3WO3F3
 oxyfluoride
;
_journal_issue                   4
_journal_name_full               'Physics of the Solid State'
_journal_page_first              834
_journal_page_last               839
_journal_paper_doi               10.1134/S1063783411040251
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 K3 O3 W'
_space_group_IT_number           107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   6.1676(1)
_cell_length_b                   6.1676(1)
_cell_length_c                   8.7999(2)
_cell_volume                     334.742(11)
_cod_data_source_file            K3WO3F3_433K.cif
_cod_data_source_block           a
_cod_original_cell_volume        334.742(13)
_cod_original_sg_symbol_Hall     'I 4 -2          '
_cod_original_sg_symbol_H-M      'I 4 M M         '
_cod_original_formula_sum        'F3 K3 O3 W '
_cod_database_code               1529434
_cod_database_fobs_code          1529434
Structure transformations during phase transitions in the K3WO3F3 oxyfluoride
M.S. Molokeev; S.V. Misyul; V.D. Fokina; A.G. Kocharova; K.S. Aleksandrov; Physics of the Solid State 53 (2011) 834–839; doi:10.1134/S1063783411040251

data_1529435
_publ_section_title
;
 Structure transformations during phase transitions in the K3WO3F3
 oxyfluoride
;
_journal_issue                   4
_journal_name_full               'Physics of the Solid State'
_journal_page_first              834
_journal_page_last               839
_journal_paper_doi               10.1134/S1063783411040251
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 K3 O3 W'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   8.7958(1)
_cell_length_b                   8.7958(1)
_cell_length_c                   8.7958(1)
_cell_volume                     680.497(13)
_cod_data_source_file            K3WO3F3_513K.cif
_cod_data_source_block           a
_cod_original_cell_volume        680.48(2)
_cod_original_sg_symbol_Hall     '-F 4 2 3        '
_cod_original_sg_symbol_H-M      'F M 3 M         '
_cod_original_formula_sum        'F3 K3 O3 W '
_cod_database_code               1529435
_cod_database_fobs_code          1529435
Synthesis, structural and vibrational properties of microcrystalline RbNd(MoO4)2
V.V. Atuchin; O.D. Chimitova; T.A. Gavrilova; M.S. Molokeev; Sung-Jin Kim; N.V. Surovtsev; B.G. Bazarov; Journal of Crystal Growth 318 (2011) 683–686; doi:10.1016/j.jcrysgro.2010.09.076

data_1529436
_publ_section_title
;
 Synthesis, structural and vibrational properties of microcrystalline
 RbNd(MoO4)2
;
_journal_issue                   1
_journal_name_full               'Journal of Crystal Growth'
_journal_page_first              683
_journal_page_last               686
_journal_paper_doi               10.1016/j.jcrysgro.2010.09.076
_journal_volume                  318
_journal_year                    2011
_chemical_formula_sum            'Mo2 Nd O8 Rb'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.1772(1)
_cell_length_b                   18.7293(4)
_cell_length_c                   8.2474(1)
_cell_volume                     799.71(2)
_cod_data_source_file            RbNdMo2O8.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2N 2AB       '
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1529436
_cod_database_fobs_code          1529436
Structure and lattice dynamics of the high-pressure phase in the ScF3 crystal
K.S. Aleksandrov; V.N. Voronov; A.N. Vtyurin; A.S. Krylov; M.S. Molokeev; A.S. Oreshonkov; S.V. Goryainov; A.Yu. Likhacheva; A.I. Ancharov; Physics of the Solid State 53 (2011) 564–569; doi:10.1134/S1063783411030036

data_1529437
_publ_section_title
;
 Structure and lattice dynamics of the high-pressure phase in the ScF3
 crystal
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1134/S1063783411030036
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 Sc'
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.308874(3)
_cell_length_b                   5.308874(3)
_cell_length_c                   14.0704470(4)
_cell_volume                     343.4341(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009996
_pd_meas_2theta_range_max        23.00579
_pd_meas_2theta_range_min        5.00300
_pd_meas_number_of_points        1802
_pd_proc_2theta_range_inc        0.009996
_pd_proc_2theta_range_max        23.0191
_pd_proc_2theta_range_min        5.0163
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.2277
_pd_proc_ls_prof_wR_expected     0.6926
_pd_proc_ls_prof_wR_factor       3.2812
_pd_proc_wavelength              0.367500
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     16
_refine_ls_number_reflns         68
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2038
_cod_data_source_file            ScF3_13p8kbar.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        343.434(19)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1529437
_cod_database_fobs_code          1529437
_pd_proc_ls_prof_cr_factor       16.8404
_pd_proc_ls_prof_cwr_factor      13.6576
_pd_proc_ls_prof_cwr_expected    2.8829
_pd_proc_ls_prof_chi2            22.4438
_pd_proc_ls_prof_echi2           22.4438
Structure and lattice dynamics of the high-pressure phase in the ScF3 crystal
K.S. Aleksandrov; V.N. Voronov; A.N. Vtyurin; A.S. Krylov; M.S. Molokeev; A.S. Oreshonkov; S.V. Goryainov; A.Yu. Likhacheva; A.I. Ancharov; Physics of the Solid State 53 (2011) 564–569; doi:10.1134/S1063783411030036

data_1529438
_publ_section_title
;
 Structure and lattice dynamics of the high-pressure phase in the ScF3
 crystal
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1134/S1063783411030036
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 Sc'
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.244449(6)
_cell_length_b                   5.244449(6)
_cell_length_c                   14.1092215(6)
_cell_volume                     336.0728(5)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009996
_pd_meas_2theta_range_max        23.00579
_pd_meas_2theta_range_min        5.00300
_pd_meas_number_of_points        1802
_pd_proc_2theta_range_inc        0.009996
_pd_proc_2theta_range_max        23.0209
_pd_proc_2theta_range_min        5.0181
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.4498
_pd_proc_ls_prof_wR_expected     0.3391
_pd_proc_ls_prof_wR_factor       0.6051
_pd_proc_wavelength              0.367500
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     8
_refine_ls_number_reflns         67
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            13.3441
_cod_data_source_file            ScF3_21kbar.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        336.07(4)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1529438
_cod_database_fobs_code          1529438
_pd_proc_ls_prof_cr_factor       27.9010
_pd_proc_ls_prof_cwr_factor      11.8578
_pd_proc_ls_prof_cwr_expected    6.6456
_pd_proc_ls_prof_chi2            3.1838
_pd_proc_ls_prof_echi2           3.1838
Structure and lattice dynamics of the high-pressure phase in the ScF3 crystal
K.S. Aleksandrov; V.N. Voronov; A.N. Vtyurin; A.S. Krylov; M.S. Molokeev; A.S. Oreshonkov; S.V. Goryainov; A.Yu. Likhacheva; A.I. Ancharov; Physics of the Solid State 53 (2011) 564–569; doi:10.1134/S1063783411030036

data_1529439
_publ_section_title
;
 Structure and lattice dynamics of the high-pressure phase in the ScF3
 crystal
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1134/S1063783411030036
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 Sc'
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.078505(9)
_cell_length_b                   5.078505(9)
_cell_length_c                   14.2773514(8)
_cell_volume                     318.8967(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009996
_pd_meas_2theta_range_max        23.00579
_pd_meas_2theta_range_min        5.00300
_pd_meas_number_of_points        1802
_pd_proc_2theta_range_inc        0.009996
_pd_proc_2theta_range_max        23.0120
_pd_proc_2theta_range_min        5.0092
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.3548
_pd_proc_ls_prof_wR_expected     0.6062
_pd_proc_ls_prof_wR_factor       3.2869
_pd_proc_wavelength              0.367500
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     13
_refine_ls_number_reflns         66
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            13.1121
_cod_data_source_file            26kbar.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        318.90(5)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1529439
_cod_database_fobs_code          1529439
_pd_proc_ls_prof_cr_factor       20.3829
_pd_proc_ls_prof_cwr_factor      17.2197
_pd_proc_ls_prof_cwr_expected    3.1759
_pd_proc_ls_prof_chi2            29.3972
_pd_proc_ls_prof_echi2           29.3972
Structure and lattice dynamics of the high-pressure phase in the ScF3 crystal
K.S. Aleksandrov; V.N. Voronov; A.N. Vtyurin; A.S. Krylov; M.S. Molokeev; A.S. Oreshonkov; S.V. Goryainov; A.Yu. Likhacheva; A.I. Ancharov; Physics of the Solid State 53 (2011) 564–569; doi:10.1134/S1063783411030036

data_1529440
_publ_section_title
;
 Structure and lattice dynamics of the high-pressure phase in the ScF3
 crystal
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1134/S1063783411030036
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 Sc'
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.044912(3)
_cell_length_b                   5.044912(3)
_cell_length_c                   14.2605343(3)
_cell_volume                     314.3212(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009996
_pd_meas_2theta_range_max        23.00579
_pd_meas_2theta_range_min        5.00300
_pd_meas_number_of_points        1802
_pd_proc_2theta_range_inc        0.009996
_pd_proc_2theta_range_max        23.0171
_pd_proc_2theta_range_min        5.0143
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        0.4956
_pd_proc_ls_prof_wR_expected     0.3575
_pd_proc_ls_prof_wR_factor       0.6921
_pd_proc_wavelength              0.367500
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     13
_refine_ls_number_reflns         63
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.7811
_cod_data_source_file            ScF3_32p5kbar.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        314.321(18)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1529440
_cod_database_fobs_code          1529440
_pd_proc_ls_prof_cr_factor       16.0442
_pd_proc_ls_prof_cwr_factor      8.2918
_pd_proc_ls_prof_cwr_expected    4.2831
_pd_proc_ls_prof_chi2            3.7479
_pd_proc_ls_prof_echi2           3.7479