LMucko/crystallography-open-database huggingface dataset:
The space groups of point group <i>C</i>~3~: some corrections, some comments
Marsh, Richard E.; Acta Crystallographica Section B 58 (2002) 893–899; doi:10.1107/S0108768102011758

data_2103403
_publ_section_title
;
 The space groups of point group <i>C</i>~3~: some corrections, some
 comments
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              893
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768102011758
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C68 H56 N4 P4 Ag, Cl O4'
_chemical_formula_sum            'C68 H56 Ag Cl N4 O4 P4'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   14.138
_cell_length_b                   14.138
_cell_length_c                   51.536
_cell_volume                     8921.077
_cod_data_source_file            bk0117.cif
_cod_data_source_block           POQRUI
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-14

 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C68 H56 N4 O4 P4 Cl Ag'
_cod_database_code               2103403
The space groups of point group <i>C</i>~3~: some corrections, some comments
Marsh, Richard E.; Acta Crystallographica Section B 58 (2002) 893–899; doi:10.1107/S0108768102011758

data_2103404
_publ_section_title
;
 The space groups of point group <i>C</i>~3~: some corrections, some
 comments
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              893
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768102011758
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C27 H33 N3 O13 Ru3'
_chemical_formula_sum            'C27 H33 N3 O13 Ru3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   17.436
_cell_length_b                   17.436
_cell_length_c                   10.907
_cell_volume                     2871.638
_cod_data_source_file            bk0117.cif
_cod_data_source_block           QANPOK
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'R 32'
_cod_database_code               2103404
The space groups of point group <i>C</i>~3~: some corrections, some comments
Marsh, Richard E.; Acta Crystallographica Section B 58 (2002) 893–899; doi:10.1107/S0108768102011758

data_2103405
_publ_section_title
;
 The space groups of point group <i>C</i>~3~: some corrections, some
 comments
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              893
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768102011758
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C58 H64 N6 O4, C4 H6 N2 O2'
_chemical_formula_sum            'C62 H70 N8 O6'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           'P 3* 2'
_space_group_name_H-M_alt        'R -3 :R'
_cell_angle_alpha                118.64
_cell_angle_beta                 118.64
_cell_angle_gamma                118.64
_cell_formula_units_Z            3
_cell_length_a                   28.042
_cell_length_b                   28.042
_cell_length_c                   28.042
_cell_volume                     6636.446
_cod_data_source_file            bk0117.cif
_cod_data_source_block           RACKAH
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03

 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C62 H70 N8 O6 '
_cod_database_code               2103405
The space groups of point group <i>C</i>~3~: some corrections, some comments
Marsh, Richard E.; Acta Crystallographica Section B 58 (2002) 893–899; doi:10.1107/S0108768102011758

data_2103406
_publ_section_title
;
 The space groups of point group <i>C</i>~3~: some corrections, some
 comments
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              893
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768102011758
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C24 H54 P2 F4 B Au, 2(C H Cl3)'
_chemical_formula_sum            'C26 H56 Au B Cl6 F4 P2'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   11.308
_cell_length_b                   11.308
_cell_length_c                   52.56
_cell_volume                     5820.464
_cod_data_source_file            bk0117.cif
_cod_data_source_block           ZAJZIT
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_formula_sum        'C26 H56 P2 F4 Cl6 B Au'
_cod_database_code               2103406
The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base
Nowell, Harriott; Attfield, J. Paul; Cole, Jason C.; Acta Crystallographica Section B 58 (2002) 835–840; doi:10.1107/S0108768102011370

data_2103407
_publ_section_title
;
 The use of restraints in Rietveld refinement of molecular compounds; a
 case study using the crystal structure determination of tryptamine
 free base
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              835
_journal_page_last               840
_journal_paper_doi               10.1107/S0108768102011370
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   12.28593(6)
_cell_length_b                   8.53351(4)
_cell_length_c                   8.49385(4)
_cell_volume                     890.513(7)
_cod_data_source_file            bm0051.cif
_cod_data_source_block           TRYPT_phase_1
_cod_database_code               2103407
Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique
Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher; Acta Crystallographica Section B 58 (2002) 823–834; doi:10.1107/S0108768102011928

data_2103408
_publ_section_title
;
 Structures of three substituted arenesulfonamides from X-ray powder
 diffraction data using the differential evolution technique
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              823
_journal_page_last               834
_journal_paper_doi               10.1107/S0108768102011928
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C7 H9 N O2 S'
_chemical_formula_sum            'C7 H9 N O2 S'
_chemical_formula_weight         171.22
_chemical_name_systematic        '  ortho-toluenesulfonamide'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7407(8)
_cell_length_b                   18.7407(8)
_cell_length_c                   9.1004(4)
_cell_measurement_temperature    273
_cell_volume                     3196.2(2)
_computing_data_collection       'Diffrac-AT (Siemens)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Seaton et al. 2002)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   3.417
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     46
_refine_ls_number_reflns         187
_refine_ls_number_restraints     39
_cod_data_source_file            bm0052.cif
_cod_data_source_block           otols
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3196.2(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2103408
Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique
Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher; Acta Crystallographica Section B 58 (2002) 823–834; doi:10.1107/S0108768102011928

data_2103409
_publ_section_title
;
 Structures of three substituted arenesulfonamides from X-ray powder
 diffraction data using the differential evolution technique
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              823
_journal_page_last               834
_journal_paper_doi               10.1107/S0108768102011928
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H6 N2 O4 S'
_chemical_formula_sum            'C6 H6 N2 O4 S'
_chemical_formula_weight         202.20
_chemical_name_systematic        4-nitrobenzenesulfonamide
_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                 100.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8424(3)
_cell_length_b                   13.4933(4)
_cell_length_c                   7.0732(2)
_cell_measurement_temperature    273
_cell_volume                     829.89(4)
_computing_data_collection       'Diffrac-AT (Siemens)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   5.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     58
_refine_ls_number_reflns         179
_refine_ls_number_restraints     46
_cod_data_source_file            bm0052.cif
_cod_data_source_block           4NBS
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        829.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2103409
Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique
Tremayne, Maryjane; Seaton, Colin C.; Glidewell, Christopher; Acta Crystallographica Section B 58 (2002) 823–834; doi:10.1107/S0108768102011928

data_2103410
_publ_section_title
;
 Structures of three substituted arenesulfonamides from X-ray powder
 diffraction data using the differential evolution technique
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              823
_journal_page_last               834
_journal_paper_doi               10.1107/S0108768102011928
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H6 N2 O4 S'
_chemical_formula_sum            'C6 H6 N2 O4 S'
_chemical_formula_weight         202.20
_chemical_name_systematic        3-nitrobenzenesulfonamide
_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'
_cell_angle_alpha                90
_cell_angle_beta                 110.2740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7169(2)
_cell_length_b                   8.0514(2)
_cell_length_c                   7.0334(2)
_cell_measurement_temperature    273
_cell_volume                     409.924(19)
_computing_data_collection       'Diffrac-AT (Siemens)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Tremayne, Seaton 2002)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  None
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_correction_type   none
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     59
_refine_ls_number_reflns         168
_refine_ls_number_restraints     46
_cod_data_source_file            bm0052.cif
_cod_data_source_block           3NBS
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        409.93(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2103410
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103411
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C12 H16 Mo2 N2 O8)n'
_chemical_formula_sum            'C12 H16 Mo2 N2 O8'
_chemical_formula_weight         508.15
_chemical_name_systematic
;
catena-((2-pyrazine-1,4-diyl)-tetrakis(2-acetato-O,O')-dimolybdenum (II))
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.31
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.178
_cell_length_b                   14.347
_cell_length_c                   7.628
_cell_volume                     880.541
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_1
_cod_original_cell_volume        880.54
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        '(C12 H16 Mo2 N2 O8)n'
_cod_database_code               2103411
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103412
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C14 H24 Mo2 N2 O8)n'
_chemical_formula_sum            'C14 H24 Mo2 N2 O8'
_chemical_formula_weight         540.23
_chemical_name_systematic
;catena-((2-(1,4-diazobicyclo[2.2.2]-octane-1,4-diyl)-tetrakis(2-acetato-O,O')-
dimolybdenum
 (II))
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.091
_cell_length_b                   15.818
_cell_length_c                   7.864
_cell_volume                     980.468
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_2
_cod_original_cell_volume        980.47
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        '(C14 H24 Mo2 N2 O8)n '
_cod_database_code               2103412
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103413
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C22 H28 Mo2 N2 O9)n'
_chemical_formula_sum            'C22 H28 Mo2 N2 O9'
_chemical_formula_weight         656.35
_chemical_name_systematic
;
catena-((2-(4,4-bipyridine)-1,4-diyl)-tetrakis(2-acetato-O,O')-
dimolybdenum (II))
;
_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                 118.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.20
_cell_length_b                   8.472
_cell_length_c                   14.801
_cell_volume                     2558.781
_diffrn_ambient_temperature      298
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_3
_cod_original_cell_volume        2558.78
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        '(C22 H28 Mo2 N2 O9)n    '
_cod_database_code               2103413
Some errors from the crystallographic literature, some amplifications and a questionable result
Herbstein, Frank H.; Hu, Shengzhi; Kapon, Moshe; Acta Crystallographica Section B 58 (2002) 884–892; doi:10.1107/S0108768102010261

data_2103414
_publ_section_title
;
 Some errors from the crystallographic literature, some amplifications
 and a questionable result
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              884
_journal_page_last               892
_journal_paper_doi               10.1107/S0108768102010261
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C36 H40 Br4 N6 O3 V2'
_chemical_formula_weight         1054.29
_chemical_name_systematic
;[(tris-(2-pyridylmethyl)amine)BrV(_-O)VBr(tris-(2-pyridylmethyl)amine)]Br.
 H2O
;
_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                 110.21
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.804
_cell_length_b                   16.730
_cell_length_c                   16.348
_cell_volume                     4056.306
_diffrn_ambient_temperature      300
_cod_data_source_file            bm0053.cif
_cod_data_source_block           number_4
_cod_original_cell_volume        4056.3
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C36 H40 N6 Br4 O3 V2'
_cod_database_code               2103414