LMucko/crystallography-open-database huggingface dataset:
Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~
Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.; Acta Crystallographica Section B 61 (2005) 258–262; doi:10.1107/S0108768105012395

data_2100265
_publ_section_title
;
 Structures of the ordered double perovskites Sr~2~YTaO~6~ and
 Sr~2~YNbO~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              258
_journal_page_last               262
_journal_paper_doi               10.1107/S0108768105012395
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Nb O6 Sr2 Y'
_chemical_formula_weight         453.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1660(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.81174(5)
_cell_length_b                   5.86444(5)
_cell_length_c                   8.24541(7)
_cell_volume                     281.024(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       HRPD
_diffrn_measurement_method       time-of-flight
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         ISIS
_diffrn_radiation_type           neutron
_refine_ls_goodness_of_fit_all   1.84
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ws5023.cif
_cod_data_source_block           double_perovskite_Sr2YNbO6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (393 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        280.940(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100265
Structures of the ordered double perovskites Sr~2~YTaO~6~ and Sr~2~YNbO~6~
Howard, Christopher J.; Barnes, Paris W.; Kennedy, Brendan J.; Woodward, Patrick M.; Acta Crystallographica Section B 61 (2005) 258–262; doi:10.1107/S0108768105012395

data_2100266
_publ_section_title
;
 Structures of the ordered double perovskites Sr~2~YTaO~6~ and
 Sr~2~YNbO~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              258
_journal_page_last               262
_journal_paper_doi               10.1107/S0108768105012395
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'O6 Sr2 Ta Y'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'transcribed from Rietica output'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1479(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.81216(5)
_cell_length_b                   5.85937(6)
_cell_length_c                   8.24479(8)
_cell_volume                     280.780(5)
_computing_structure_refinement  Rietica
_diffrn_ambient_temperature      293
_diffrn_measurement_device       H1A
_diffrn_measurement_method       'constant wavelength'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         HFBR
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.886
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_cod_data_source_file            ws5023.cif
_cod_data_source_block           double_perovskite_Sr2YTaO6
_cod_original_cell_volume        280.780(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100266
Structure and intermolecular interactions of glipizide from laboratory X-ray powder diffraction
Burley, Jonathan C.; Acta Crystallographica Section B 61 (2005) 710–716; doi:10.1107/S0108768105025991

data_2100284
_publ_section_title
;
 Structure and intermolecular interactions of glipizide from laboratory
 X-ray powder diffraction
;
_journal_coeditor_code           AV5037
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              710
_journal_page_last               716
_journal_paper_doi               10.1107/S0108768105025991
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C21 H27 N5 O4 S1'
_chemical_formula_structural     'C21 H27 N5 O4 S1'
_chemical_formula_sum            'C21 H27 N5 O4 S'
_chemical_formula_weight         445.06
_chemical_name_common            glipizide/glucotrol
_chemical_name_systematic
1-Cyclohexyl-3-{{p=[2-[5-methylpyrazine-carboxamido)-ethyl]phenyl}sulphonyl}urea
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.118(3)
_cell_angle_beta                 101.154(2)
_cell_angle_gamma                83.479(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1487(3)
_cell_length_b                   24.2873(8)
_cell_length_c                   5.17940(10)
_cell_measurement_temperature    290
_cell_volume                     1121.18(6)
_computing_data_collection       'Stoe Winxpow        '
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'GSAS (Von Dreele 1990)  '
_computing_structure_solution    'PSSP (Stephens 2002) '
_diffrn_ambient_temperature      290
_diffrn_measurement_device_type  'Stoe Stadi p       '
_diffrn_radiation_monochromator  'Germanium 111        '
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.7902
_exptl_absorpt_coefficient_mu    0
_refine_ls_goodness_of_fit_all   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     130
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      2.028
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_cod_data_source_file            av5037.cif
_cod_data_source_block           I
_cod_original_cell_volume        1121.20(7)
_cod_original_formula_sum        'C21 H27 N5 O4 S1'
_cod_database_code               2100284
In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane
Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak; Acta Crystallographica, Section B 61 (2005) 595–600; doi:10.1107/S0108768105017374

data_2100285
_publ_section_title
;
In-situ high-pressure crystallization and compression
of halogen contacts in dichloromethane
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              595
_journal_page_last               600
_journal_paper_doi               10.1107/S0108768105017374
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C H2 Cl2'
_chemical_formula_sum            'C H2 Cl2'
_chemical_formula_weight         84.93
_chemical_melting_point          176
_chemical_name_common            dichloromethane
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9840(10)
_cell_length_b                   7.863(2)
_cell_length_c                   9.357(2)
_cell_measurement_pressure       1.33(5)E6
_cell_measurement_temperature    293(2)
_cell_volume                     293.12(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.920
_cod_duplicate_entry             2100014
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100285
In-situ high-pressure crystallization and compression of halogen contacts in dichloromethane
Marcin Podsiad{λ}o; Kamil F. Dziubek; Andrzej Katrusiak; Acta Crystallographica, Section B 61 (2005) 595–600; doi:10.1107/S0108768105017374

data_2100286
_publ_section_title
;
In-situ high-pressure crystallization and compression
of halogen contacts in dichloromethane
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              595
_journal_page_last               600
_journal_paper_doi               10.1107/S0108768105017374
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C H2 Cl2'
_chemical_formula_sum            'C H2 Cl2'
_chemical_formula_weight         84.93
_chemical_melting_point          176
_chemical_name_common            dichloromethane
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9240(10)
_cell_length_b                   7.793(2)
_cell_length_c                   9.335(2)
_cell_measurement_pressure       1.63(5)E6
_cell_measurement_temperature    293(2)
_cell_volume                     285.46(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.972
_cod_duplicate_entry             2100015
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100286
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100288
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C27 H30 N8 O4'
_chemical_formula_sum            'C27 H30 N8 O4'
_chemical_formula_weight         530.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.4160(10)
_cell_angle_beta                 89.9970(10)
_cell_angle_gamma                78.2200(9)
_cell_formula_units_Z            2
_cell_length_a                   8.7035(2)
_cell_length_b                   12.4960(3)
_cell_length_c                   13.7034(3)
_cell_measurement_temperature    295
_cell_volume                     1297.62(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.358
_cod_duplicate_entry             2100129
_cod_database_code               2100288
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100289
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C23 H27 N7 O3'
_chemical_formula_sum            'C23 H27 N7 O3'
_chemical_formula_weight         449.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.9318(5)
_cell_length_b                   5.02500(10)
_cell_length_c                   30.4072(6)
_cell_measurement_temperature    150
_cell_volume                     4363.47(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.369
_cod_duplicate_entry             2100130
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2100289
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100290
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C22 H25 Cl N8 O3, (H2 O), C3 H7 N O'
_chemical_formula_sum            'C25 H36 Cl N9 O6'
_chemical_formula_weight         594.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.5320(10)
_cell_angle_beta                 81.8420(11)
_cell_angle_gamma                63.0190(13)
_cell_formula_units_Z            2
_cell_length_a                   10.5330(2)
_cell_length_b                   11.1912(2)
_cell_length_c                   14.2829(4)
_cell_measurement_temperature    295
_cell_volume                     1485.02(6)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.329
_cod_duplicate_entry             2100131
_cod_database_code               2100290
; Acta Crystallographica, Section B 61 (2005) 569–576; doi:

data_2100291
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              569
_journal_page_last               576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C24 H29 N7 O3, 2(H2 O)'
_chemical_formula_sum            'C24 H33 N7 O5'
_chemical_formula_weight         499.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0850(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4021(3)
_cell_length_b                   15.3698(6)
_cell_length_c                   16.6432(7)
_cell_measurement_temperature    295
_cell_volume                     2627.50(17)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.263
_cod_duplicate_entry             2100132
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2100291
Structural characterization of Cd~3~(O~3~PC~2~H~4~CO~2~)~2~·2H~2~O from in-house X-ray powder data and NMR
Bestaoui, Naima; Ouyang, Xiang; Fredoueil, Florence; Bujoli, Bruno; Clearfield, Abraham; Acta Crystallographica Section B 61 (2005) 669–674; doi:10.1107/S0108768105028387

data_2100300
_publ_section_title
;
 Structural characterization of
 Cd~3~(O~3~PC~2~H~4~CO~2~)~2~&#x00B7;2H~2~O from in-house X-ray powder
 data and NMR
;
_journal_coeditor_code           BS5017
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               674
_journal_paper_doi               10.1107/S0108768105028387
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C6 Cd3 O12 P2'
_chemical_formula_weight         663.23
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.609(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.7743(3)
_cell_length_b                   9.4828(3)
_cell_length_c                   9.1670(3)
_cell_measurement_temperature    296
_cell_volume                     698.90(4)
_computing_structure_refinement  GSAS
_exptl_absorpt_correction_T_max  1.30065
_exptl_absorpt_correction_T_min  1.29436
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.98771E-01
Correction is refined.
;
_exptl_crystal_density_meas      3.151
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_restraints     54
_refine_ls_shift/su_max          5.46
_refine_ls_shift/su_mean         0.99
_cod_data_source_file            bs5017.cif
_cod_data_source_block           CD_PAPER_2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (99 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        698.89(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2100300
; Acta Crystallographica, Section B 61 (2005) 511–527; doi:

data_2100308
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         ' C3 H4 N2 O2 '
_chemical_formula_sum            'C3 H4 N2 O2'
_chemical_formula_weight         100.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.593(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3538(7)
_cell_length_b                   12.1757(11)
_cell_length_c                   7.2286(6)
_cell_measurement_temperature    190
_cell_volume                     796.70(11)
_diffrn_ambient_temperature      190
_exptl_crystal_density_diffrn    1.669
_cod_duplicate_entry             2100163
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C3 H4 N2 O2 '
_cod_database_code               2100308
; Acta Crystallographica, Section B 61 (2005) 511–527; doi:

data_2100309
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C22 H8 I2 O2'
_chemical_formula_weight         558.08
_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                90.00
_cell_angle_beta                 100.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2020(10)
_cell_length_b                   20.956(4)
_cell_length_c                   9.276(2)
_cell_measurement_temperature    293(2)
_cell_volume                     802.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.309
_cod_duplicate_entry             2100164
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2100309
; Acta Crystallographica, Section B 61 (2005) 511–527; doi:

data_2100310
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         ' C9 H9 N3 O5 '
_chemical_formula_sum            'C9 H9 N3 O5'
_chemical_formula_weight         239.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.1624(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5693(4)
_cell_length_b                   4.85310(10)
_cell_length_c                   17.2663(5)
_cell_measurement_temperature    150
_cell_volume                     1039.81(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.528
_cod_duplicate_entry             2100165
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C9 H9 N3 O5 '
_cod_database_code               2100310