LMucko/crystallography-open-database huggingface dataset:
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100115
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C24 H29 N O5 S'
_chemical_formula_sum            'C24 H29 N O5 S'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                62.14
_cell_angle_beta                 66.18
_cell_angle_gamma                89.93
_cell_formula_units_Z            2
_cell_length_a                   10.3108
_cell_length_b                   12.1191
_cell_length_c                   12.3070
_cell_volume                     1209.903
_cod_data_source_file            bk0148.cif
_cod_data_source_block           VAJZIQ
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100115
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100116
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C29 H30 O3 S'
_chemical_formula_sum            'C29 H30 O3 S'
_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 100.40
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9350
_cell_length_b                   6.6180
_cell_length_c                   25.3020
_cell_volume                     2459.760
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AKOXIH
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'not given'
_cod_database_code               2100116
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100117
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C38 H34 N6 O8 Ni2, 2(C5 H5 N)'
_chemical_formula_sum            'C48 H44 N8 Ni2 O8'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                90.24
_cell_angle_beta                 90.02
_cell_angle_gamma                90.38
_cell_formula_units_Z            1
_cell_length_a                   9.1818
_cell_length_b                   9.7958
_cell_length_c                   12.8848
_cell_volume                     1158.863
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AMAQAG
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100117
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100118
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C11 H16 N4 Cl2 Hg'
_chemical_formula_sum            'C11 H16 Cl2 Hg N4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                67.21
_cell_angle_beta                 70.85
_cell_angle_gamma                79.36
_cell_formula_units_Z            2
_cell_length_a                   7.8650
_cell_length_b                   9.2820
_cell_length_c                   11.6000
_cell_volume                     735.906
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AMEJUX
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100118
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100119
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C42 H36 N12 O4 Cu2, 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C42 H42 Cl2 Cu2 N12 O15'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                73.22
_cell_angle_beta                 77.84
_cell_angle_gamma                76.88
_cell_formula_units_Z            1
_cell_length_a                   9.5990
_cell_length_b                   11.2060
_cell_length_c                   12.4800
_cell_volume                     1236.468
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BAZCAH
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100119
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100120
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C42 H36 N12 O4 Cu2, 2(B F4), 3(H2 O)'
_chemical_formula_sum            'C42 H42 B2 Cu2 F8 N12 O7'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                73.81
_cell_angle_beta                 78.15
_cell_angle_gamma                76.59
_cell_formula_units_Z            1
_cell_length_a                   9.6285
_cell_length_b                   11.1703
_cell_length_c                   12.3806
_cell_volume                     1229.714
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BAZCEL
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100120
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100121
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C2 H8 O Si'
_chemical_formula_sum            'C2 H8 O Si'
_space_group_crystal_system      orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2070
_cell_length_b                   4.5240
_cell_length_c                   7.3390
_cell_volume                     969.720
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BAZHAM
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        'not given'
_cod_database_code               2100121
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100122
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C36 H37 O2 F12 Co'
_chemical_formula_sum            'C36 H37 Co F12 O2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                100.77
_cell_angle_beta                 99.56
_cell_angle_gamma                114.06
_cell_formula_units_Z            1
_cell_length_a                   8.9790
_cell_length_b                   10.6510
_cell_length_c                   10.7360
_cell_volume                     886.797
_cod_data_source_file            bk0148.cif
_cod_data_source_block           UKOROB
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100122
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100123
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C40 H38 N4 O4 Ni, 0.5(C3 H6 O)'
_chemical_formula_sum            'C41.5 H41 N4 Ni O4.5'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                91.53
_cell_angle_beta                 104.32
_cell_angle_gamma                105.60
_cell_formula_units_Z            2
_cell_length_a                   11.3760
_cell_length_b                   12.0900
_cell_length_c                   14.1550
_cell_volume                     1807.758
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ARAQUF
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100123
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100124
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C34 H34 N8 Cl2 S2 Cu2'
_chemical_formula_sum            'C34 H34 Cl2 Cu2 N8 S2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                65.92
_cell_angle_beta                 72.26
_cell_angle_gamma                76.24
_cell_formula_units_Z            1
_cell_length_a                   7.5440
_cell_length_b                   11.0990
_cell_length_c                   12.2580
_cell_volume                     884.857
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ARARAM
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100124
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100125
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C40 H36 N10 O2 O2 S2 Co'
_chemical_formula_sum            'C40 H36 Co N10 O4 S2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                65.20
_cell_angle_beta                 71.95
_cell_angle_gamma                74.36
_cell_formula_units_Z            1
_cell_length_a                   9.9613
_cell_length_b                   10.5477
_cell_length_c                   11.0869
_cell_volume                     992.174
_cod_data_source_file            bk0148.cif
_cod_data_source_block           EQOXIR
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100125
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100126
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C18 H22 N4 O7 Cl Fe, C2 H3 N'
_chemical_formula_sum            'C20 H25 Cl Fe N5 O7'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                99.89
_cell_angle_beta                 104.14
_cell_angle_gamma                90.07
_cell_formula_units_Z            2
_cell_length_a                   8.8643
_cell_length_b                   11.1566
_cell_length_c                   12.3585
_cell_volume                     1166.363
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ESAHOV
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100126
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100127
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C24 H30 N4, 2(C12 H4 N4)'
_chemical_formula_sum            'C48 H38 N12'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                72.90
_cell_angle_beta                 82.82
_cell_angle_gamma                68.48
_cell_formula_units_Z            2
_cell_length_a                   10.3070
_cell_length_b                   12.6710
_cell_length_c                   17.4740
_cell_volume                     2028.789
_cod_data_source_file            bk0148.cif
_cod_data_source_block           IQACIM01
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100127
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100128
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C11 H10 N3 O2 Cl Cu'
_chemical_formula_sum            'C11 H10 Cl Cu N3 O2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                74.54
_cell_angle_beta                 84.60
_cell_angle_gamma                72.68
_cell_formula_units_Z            2
_cell_length_a                   7.2685
_cell_length_b                   9.0937
_cell_length_c                   9.7803
_cell_volume                     594.735
_cod_data_source_file            bk0148.cif
_cod_data_source_block           IQOYIW
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

  Added moiety chemical formula and Z value from Marsh (2005) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'not given'
_cod_database_code               2100128