LMucko/crystallography-open-database huggingface dataset:
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103164
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C20 H10 S10'
_chemical_name_systematic
1,7,13,19,25-Pentathio[1-0.5](2,5)-thiophenophane
_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                 94.033
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.044
_cell_length_b                   22.726
_cell_length_c                   17.025
_cell_volume                     2332.694
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_3S
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-04

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C20H10S10
_cod_database_code               2103164
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103165
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C45 H28 N5 Tl'
_chemical_name_systematic
'Meso-tetraphenylporphrinatothallium(III) cyanide'
_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                89.98
_cell_angle_beta                 90.57
_cell_angle_gamma                90.31
_cell_formula_units_Z            4
_cell_length_a                   10.003
_cell_length_b                   16.231
_cell_length_c                   21.277
_cell_volume                     3454.284
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_4S
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        ' C45H28N5Tl '
_cod_database_code               2103165
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103166
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C25 H36 Br Cr N O2 P2'
_chemical_name_systematic        ' ? '
_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                89.89
_cell_angle_beta                 89.87
_cell_angle_gamma                89.98
_cell_formula_units_Z            4
_cell_length_a                   10.084
_cell_length_b                   16.340
_cell_length_c                   17.351
_cell_volume                     2858.956
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_5S
_cod_original_sg_symbol_H-M      'P21/n '
_cod_original_formula_sum        ' C25H36BrCrNO2P2 '
_cod_database_code               2103166
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103167
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C38 H46 Cl2 N8 Ni2 O10'
_chemical_name_systematic        {[(tpa)Ni(II)(?-OH)2Ni(II)(tpa)](ClO4)2].2MeOH}
_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                90.02
_cell_angle_beta                 116.33
_cell_angle_gamma                89.94
_cell_formula_units_Z            4
_cell_length_a                   22.946
_cell_length_b                   14.728
_cell_length_c                   14.679
_cell_volume                     4446.090
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_6S
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_original_formula_sum        'C38 H46 Ni2 Cl2 O10 N8'
_cod_database_code               2103167
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103168
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C22 H10 Cl12 Cu2 N2 O8'
_chemical_formula_sum            'C22 H10 Cl12 Cu2 N2 O8'
_chemical_name_systematic
;
 bis(benzonitrile-N)-tetrakis(\m^2^-trichloroacetato-O,O')di-copper(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                 126.34
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.468
_cell_length_b                   10.130
_cell_length_c                   18.911
_cell_volume                     3621.375
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_7S
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               2103168
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103169
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C28 H28 Cd2 N8 S4'
_chemical_name_systematic
;
Catena(bis((?2-thiocyanato-N,S)-2-methylpyridyl)
cadmium(II)-catena(bis-((?2thiocyanato-N,S)-?-picolyl)cadmium(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                90.01
_cell_angle_beta                 116.92
_cell_angle_gamma                90.02
_cell_formula_units_Z            4
_cell_length_a                   20.103
_cell_length_b                   9.299
_cell_length_c                   20.023
_cell_volume                     3337.456
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_8S
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' (C28H28Cd2N8S4)n '
_cod_database_code               2103169
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103170
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C30 H52 S8'
_chemical_formula_sum            'C30 H52 S8'
_chemical_name_systematic        Tetrakis(hexylthio)tetrathiafulvalene
_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                89.98
_cell_angle_beta                 93.31
_cell_angle_gamma                90.01
_cell_formula_units_Z            4
_cell_length_a                   36.620
_cell_length_b                   5.498
_cell_length_c                   18.470
_cell_volume                     3712.486
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_9S
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      ' C2/c  '
_cod_database_code               2103170
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103171
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C16 H7 N O10 Os3 S'
_chemical_name_systematic
?2-2-Aminophenylthiolato)-(?2-hydrido)-decacarbonyl-tri-osmium
_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                90.02
_cell_angle_beta                 99.50
_cell_angle_gamma                90.08
_cell_formula_units_Z            8
_cell_length_a                   25.815
_cell_length_b                   8.670
_cell_length_c                   19.420
_cell_volume                     4286.893
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_10S
_cod_original_sg_symbol_H-M      ' C2/c  '
_cod_original_formula_sum        ' C16H7NO10Os3S '
_cod_database_code               2103171
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103172
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C13 H23 Nd O2'
_chemical_name_systematic        '[Nd(?3-C3H5)3.(?-C4H8O2)] '
_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                90.26
_cell_angle_beta                 111.26
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.223
_cell_length_b                   7.813
_cell_length_c                   13.813
_cell_volume                     1430.481
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_11S
_cod_original_sg_symbol_H-M      ' C2/c  '
_cod_original_formula_sum        'C13 H23 O2 Nd'
_cod_database_code               2103172
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103173
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C36 H36 Cl2 Mn N2 O6'
_chemical_name_systematic
;
Bis(5-chloro-o-(salicylideneaminomethyl)phenolato-O,O',N)manganese(IV)
tetrahydrofuran solvate
;
_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                90.02
_cell_angle_beta                 114.36
_cell_angle_gamma                89.99
_cell_formula_units_Z            4
_cell_length_a                   23.000
_cell_length_b                   8.568
_cell_length_c                   18.991
_cell_volume                     3409.259
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_12S
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        ' C28H20Cl2MnN2O4.2(C4H8O1 '
_cod_database_code               2103173
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103174
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Rh (C6 H5) Cl2 (P (C6 H5)3)2'
_chemical_formula_sum            'C42 H35 Cl2 P2 Rh'
_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                90.3
_cell_angle_beta                 94.0
_cell_angle_gamma                90.1
_cell_formula_units_Z            4
_cell_length_a                   12.99
_cell_length_b                   13.93
_cell_length_c                   20.11
_cell_volume                     3629.996
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_13S
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        ' Rh(C6H5)Cl2(PPh3)2  '
_cod_database_code               2103174
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103175
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     '[Ni4 2(C3H4N2) 2(CH3OH)]'
_chemical_formula_sum            'C8 H16 N4 Ni4 O2'
_chemical_name_systematic
;
2,6-bis(salicylideneaminomethyl)-4-methylphenol
and Hpz is pyrazole
;
_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                89.98
_cell_angle_beta                 119.12
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.177
_cell_length_b                   13.638
_cell_length_c                   18.663
_cell_volume                     4931.156
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_14S
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        '[Ni4(L)2(pz)2(CH3OH)]'
_cod_database_code               2103175
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103176
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C27 H28 Ir N3 O4'
_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                90.00
_cell_angle_beta                 90.24
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.322
_cell_length_b                   17.864
_cell_length_c                   13.005
_cell_volume                     2398.000
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_15S
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P212121   '
_cod_original_formula_sum        ' C27H24N3O2Ir.2H2O '
_cod_database_code               2103176
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103177
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '(C54 H96 O30) (C8 H8 O3)  3(H2 O)'
_chemical_formula_sum            'C62 H110 O36'
_chemical_name_systematic        hexakis(2,3,6-tri-O-methyl)-alpha-cyclodextrin
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                89.95
_cell_formula_units_Z            4
_cell_length_a                   15.571
_cell_length_b                   21.116
_cell_length_c                   23.187
_cell_volume                     7623.819
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_16S
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_sg_symbol_H-M      'C2221 '
_cod_original_formula_sum        (C54H96O30.C8H8O3.3H2O)
_cod_database_code               2103177
Some 60 new space-group corrections
Marsh, Richard E.; Kapon, Moshe; Hu, Shengzhi; Herbstein, Frank H.; Acta Crystallographica Section B 58 (2002) 62–77; doi:10.1107/S0108768101017128

data_2103178
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C11 H6 Cl5 N O'
_chemical_name_systematic        ' O-Methyl-neopyrrolomycin '
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.06
_cell_formula_units_Z            8
_cell_length_a                   7.246
_cell_length_b                   15.512
_cell_length_c                   23.838
_cell_volume                     2679.389
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_17S
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2221   '
_cod_original_formula_sum        'C11 H6 Cl5 N1 O1'
_cod_database_code               2103178