LMucko/crystallography-open-database huggingface dataset:
Polymorphism in Halogen-Ethane Derivatives: CCl3‒CCl3and ClF2C‒CF2Cl
Negrier, Philippe; Tamarit, Josep Ll.; Barrio, María; Mondieig, Denise; Crystal Growth & Design 13 (2013) 782–; doi:10.1021/cg301498f

data_4507301
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl2 F4'
_chemical_formula_weight         170.92
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_date             2012-09-18
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.305(4)
_cell_length_b                   10.177(12)
_cell_length_c                   8.714(7)
_cell_measurement_temperature    120
_cell_volume                     559.1(9)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.398
_exptl_crystal_density_diffrn    2.030
_cod_data_source_file            cg301498f_si_006.cif
_cod_data_source_block           'global_RietveldNeutrons120K'
_cod_original_sg_symbol_H-M      CMCA
_cod_database_code               4507301
Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.
Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L.; Crystal growth & design 13 (2013) 19–23; doi:10.1021/cg301506x

data_4507311
_publ_section_title
;
 Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three
 Anhydrates, and over 20 Solvates.
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              19
_journal_page_last               23
_journal_paper_doi               10.1021/cg301506x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C7 H6 O5'
_chemical_formula_sum            'C7 H6 O5'
_chemical_formula_weight         170.12
_chemical_name_common            'gallic acid'
_chemical_name_systematic
; 
 3,4,5-trihydroxybenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.4719(12)
_cell_angle_beta                 90.2335(17)
_cell_angle_gamma                90.9844(17)
_cell_formula_units_Z            4
_cell_length_a                   7.31853(19)
_cell_length_b                   8.2536(2)
_cell_length_c                   11.7148(3)
_cell_measurement_temperature    298
_cell_volume                     695.72(3)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_pd_proc_ls_prof_R_factor        0.048
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.059
_refine_ls_goodness_of_fit_all   5.227
_cod_data_source_file            cg301506x_si_002.cif
_cod_data_source_block           gallic_acid_anhdyrate_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4507311
Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.
Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L.; Crystal growth & design 13 (2013) 19–23; doi:10.1021/cg301506x

data_4507313
_publ_section_title
;
 Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three
 Anhydrates, and over 20 Solvates.
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              19
_journal_page_last               23
_journal_paper_doi               10.1021/cg301506x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C7 H6 O5'
_chemical_formula_sum            'C7 H6 O5'
_chemical_formula_weight         170.12
_chemical_name_common            'gallic acid'
_chemical_name_systematic
; 
 3,4,5-trihydroxybenzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.1116(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2303(1)
_cell_length_b                   5.26495(12)
_cell_length_c                   24.7927(4)
_cell_measurement_temperature    298
_cell_volume                     667.53(2)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.031
_refine_ls_goodness_of_fit_all   2.065
_cod_data_source_file            cg301506x_si_002.cif
_cod_data_source_block           gallic_acid_anhdyrate_III
_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      'P 21/c'
_cod_database_code               4507313
Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.
Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L.; Crystal growth & design 13 (2013) 19–23; doi:10.1021/cg301506x

data_4507314
_publ_section_title
;
 Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three
 Anhydrates, and over 20 Solvates.
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              19
_journal_page_last               23
_journal_paper_doi               10.1021/cg301506x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C7 H6 O5, H2 O'
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_weight         188.13
_chemical_name_common            'gallic acid'
_chemical_name_systematic
; 
 3,4,5-trihydroxybenzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.4212(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.60719(9)
_cell_length_b                   3.64133(4)
_cell_length_c                   26.7915(4)
_cell_measurement_temperature    123
_cell_volume                     734.131(16)
_diffrn_ambient_temperature      123
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'Not Measured'
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.049
_refine_ls_goodness_of_fit_all   4.298
_cod_data_source_file            cg301506x_si_002.cif
_cod_data_source_block           gallic_acid_monodyrate_V
_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      'P 21/c'
_cod_database_code               4507314
Fusing High Symmetric Coordination Polyhedrons of Cu6(PIP)4, Cu12(PIP)8, and Cu12(PIP)24into an Unprecedented Porous MOF: Synthesis, Structure, and Its Remarkable CO2Selectivity
Yun, Ruirui; Duan, Jingui; Bai, Junfeng; Li, Yizhi; Crystal Growth & Design 13 (2013) 24–; doi:10.1021/cg301577a

data_4507363
_publ_section_title
;
 Fusing High Symmetric Coordination Polyhedrons of Cu6(PIP)4, Cu12(PIP)8,
 and Cu12(PIP)24into an Unprecedented Porous MOF: Synthesis, Structure,
 and Its Remarkable CO2Selectivity
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              24
_journal_paper_doi               10.1021/cg301577a
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C56 H44 Cu3 N6 O16'
_chemical_formula_weight         1247.590
_space_group_IT_number           86
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_date             2012-04-04
_audit_creation_method           SHELXL-97
_audit_update_record             2012-04-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   21.2737(14)
_cell_length_b                   21.2737(14)
_cell_length_c                   30.086(2)
_cell_volume                     13616.0(16)
_refine_ls_R_factor_all          0.136
_cod_data_source_file            cg301577a_si_002.cif
_cod_data_source_block           yrr
_cod_original_sg_symbol_Hall     -P_4bc
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4507363
Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations
Alex Rojas; Evangelina Martínez-Morales; Claudio M. Zicovich-Wilson; Miguel A. Camblor; Journal of the American Chemical Society 134 (2012) 2255–2263; doi:10.1021/ja209832y

data_4117376
_publ_contact_author_address
'Instituto de Ciencia de Materiales de Madrid'
_publ_contact_author_email       macamblor@icmm.csic.es
_publ_contact_author_fax         '+34 91 372 0623'
_publ_contact_author_name        'Miguel A. Camblor'
_publ_section_title
;
 Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by
 Small Methylimidazolium Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2255
_journal_page_last               2263
_journal_paper_doi               10.1021/ja209832y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C5 F N2 O24 Si12'
_chemical_formula_weight         828.08
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_author_name               'MA Camblor'
_audit_creation_date             2011-10-19T10:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-10-19T10:51  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.8066(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.42128(27)
_cell_length_b                   14.8998(4)
_cell_length_c                   17.5897(5)
_cell_volume                     2627.96(12)
_computing_structure_refinement  GSAS
_pd_block_id
2011-10-19T10:51|13DMIITWASMADE|MA_Camblor|Overall
_pd_phase_name
'from /media/Datos/AZ/TMIDMI-ITW/estructuras/AZ16402/Rietveld/AZ164'
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_restraints     72
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja209832y_si_002.cif
_cod_data_source_block           13DMIITWASMADE_phase_1
_cod_original_cell_volume        2627.97(18)
_cod_original_formula_sum        'C5.00 F N2.00 O24 Si12'
_cod_database_code               4117376
Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations
Alex Rojas; Evangelina Martínez-Morales; Claudio M. Zicovich-Wilson; Miguel A. Camblor; Journal of the American Chemical Society 134 (2012) 2255–2263; doi:10.1021/ja209832y

data_4117377
_publ_contact_author_address
'Instituto de Ciencia de Materiales de Madrid'
_publ_contact_author_email       macamblor@icmm.csic.es
_publ_contact_author_fax         '+34 91 372 0623'
_publ_contact_author_name        'Miguel A. Camblor'
_publ_section_title
;
 Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by
 Small Methylimidazolium Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2255
_journal_page_last               2263
_journal_paper_doi               10.1021/ja209832y
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_sum            'C6 F N2 O24 Si12'
_chemical_formula_weight         840.09
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_author_name               'Miguel Camblor'
_audit_creation_date             2011-10-19T10:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-10-19T10:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.0895(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.43748(9)
_cell_length_b                   14.80768(15)
_cell_length_c                   17.50255(18)
_cell_measurement_temperature    295
_cell_volume                     2599.15(4)
_computing_structure_refinement  GSAS
_pd_block_id
2011-10-19T10:39|123TMIITWASMADE|Miguel_Camblor|Overall
_pd_phase_name
'from /media/Datos/AZ/TMIDMI-ITW/estructuras/ITW_I2m_TO.cel'
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_restraints     76
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja209832y_si_003.cif
_cod_data_source_block           123TMIITWASMADE_phase_1
_cod_original_cell_volume        2599.15(5)
_cod_original_formula_sum        'C6.00 F N2.00 O24 Si12'
_cod_database_code               4117377
Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations
Alex Rojas; Evangelina Martínez-Morales; Claudio M. Zicovich-Wilson; Miguel A. Camblor; Journal of the American Chemical Society 134 (2012) 2255–2263; doi:10.1021/ja209832y

data_4117378
_publ_contact_author_address
'Instituto de Ciencia de Materiales de Madrid'
_publ_contact_author_email       macamblor@icmm.csic.es
_publ_contact_author_fax         '+34 91 372 0623'
_publ_contact_author_name        'Miguel A. Camblor'
_publ_section_title
;
 Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by
 Small Methylimidazolium Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2255
_journal_page_last               2263
_journal_paper_doi               10.1021/ja209832y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.08
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_author_name               MAC
_audit_creation_date             2011-10-19T10:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-10-19T10:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.3959(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   10.32658(10)
_cell_length_b                   14.99940(13)
_cell_length_c                   17.71021(19)
_cell_volume                     2644.74(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2011-10-19T10:45|123TMIITWCALCINED|MAC|Overall
_pd_phase_name
'from /media/Datos/AZ/TMIDMI-ITW/estructuras/ITW_I2m_TO.cel'
_refine_ls_goodness_of_fit_all   1.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_restraints     24
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ja209832y_si_004.cif
_cod_data_source_block           123TMIITWCALCINED_phase_1
_cod_database_code               4117378
Na1.5Ag1.5MO3F3(M = Mo, W): An Ordered Oxyfluoride Derivative of the LiNbO3Structure
Allyson M. Fry; Harry A. Seibel; Indunil N. Lokuhewa; Patrick M. Woodward; Journal of the American Chemical Society 134 (2012) 2621–2625; doi:10.1021/ja208587e

data_4117413
_publ_section_title
;
 Na1.5Ag1.5MO3F3(M = Mo, W): An Ordered Oxyfluoride Derivative of the
 LiNbO3Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2621
_journal_page_last               2625
_journal_paper_doi               10.1021/ja208587e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ag1.5 F3 Mo Na1.5 O3'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.754547(12)
_cell_length_b                   5.754547(12)
_cell_length_c                   28.503915(79)
_cell_volume                     817.443(3)
_cod_data_source_file            ja208587e_si_002.cif
_cod_data_source_block           A
_cod_original_cell_volume        817.4430(40)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Na1.5 Ag1.5 Mo O3 F3'
_cod_database_code               4117413
Na1.5Ag1.5MO3F3(M = Mo, W): An Ordered Oxyfluoride Derivative of the LiNbO3Structure
Allyson M. Fry; Harry A. Seibel; Indunil N. Lokuhewa; Patrick M. Woodward; Journal of the American Chemical Society 134 (2012) 2621–2625; doi:10.1021/ja208587e

data_4117414
_publ_section_title
;
 Na1.5Ag1.5MO3F3(M = Mo, W): An Ordered Oxyfluoride Derivative of the
 LiNbO3Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2621
_journal_page_last               2625
_journal_paper_doi               10.1021/ja208587e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ag1.5 F3 Na1.5 O3 W'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.741466(18)
_cell_length_b                   5.741466(18)
_cell_length_c                   28.63794(11)
_cell_volume                     817.557(5)
_cod_data_source_file            ja208587e_si_003.cif
_cod_data_source_block           B
_cod_original_cell_volume        817.5570(59)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Na1.5 Ag1.5 W O3 F3'
_cod_database_code               4117414
Structures of molecular adducts of inorganic salts. I. Pb (Re O4)2 * urea * H2 O and Ba (Re O4)2 * 3 urea
Macicek, J.; Angelova, O.; Petrova, R.; Zeitschrift fuer Kristallographie (149,1979-) 210 (1995) 24–30; doi:

data_8104334
_publ_section_title
;
 Structures of molecular adducts of inorganic salts. I. Pb (Re O4)2 * urea
 * H2 O and Ba (Re O4)2 * 3 urea
;
_journal_name_full               'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              24
_journal_page_last               30
_journal_volume                  210
_journal_year                    1995
_chemical_formula_sum            'C H6 N2 O10 Pb Re2'
_chemical_name_systematic        '(Pb (Re O4)2) ((N H2)2 C O) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.72
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.284
_cell_length_b                   7.389
_cell_length_c                   14.402
_cell_volume                     1078.676
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Macicek_ZEKRDZ_1995_1718.cif
_cod_data_source_block           C1H6N2O10Pb1Re2
_cod_original_formula_sum        'C1 H6 N2 O10 Pb1 Re2'
_cod_database_code               8104334