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_2100017
_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         'C16 H18 N6 O8 Cl2 Pd'
_chemical_formula_sum            'C16 H18 Cl2 N6 O8 Pd'
_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                81.51
_cell_angle_beta                 84.22
_cell_angle_gamma                82.93
_cell_formula_units_Z            1
_cell_length_a                   14.8900
_cell_length_b                   7.9680
_cell_length_c                   4.8440
_cell_volume                     562.091
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ACANUN
_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               2100017
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100018
_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         'C47 H67 N10 O11 I, C H3 N O2'
_chemical_formula_sum            'C48 H70 I N11 O13'
_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 98.48
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.2540
_cell_length_b                   12.5300
_cell_length_c                   11.1340
_cell_volume                     5554.401
_cod_data_source_file            bk0148.cif
_cod_data_source_block           ADOVOE
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25

  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      'C 2'
_cod_original_formula_sum        'not given'
_cod_database_code               2100018
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100019
_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         'C20 H44 O4 Sn2'
_chemical_formula_sum            'C20 H44 O4 Sn2'
_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                74.89
_cell_angle_beta                 81.36
_cell_angle_gamma                85.96
_cell_formula_units_Z            1
_cell_length_a                   6.1757
_cell_length_b                   9.5349
_cell_length_c                   11.1180
_cell_volume                     624.537
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AGEBIX
_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               2100019
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100020
_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         'C30 H23 N2 O Cl3 P S Re'
_chemical_formula_sum            'C30 H23 Cl3 N2 O P Re 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                91.08
_cell_angle_beta                 89.92
_cell_angle_gamma                106.98
_cell_formula_units_Z            2
_cell_length_a                   10.3690
_cell_length_b                   11.4590
_cell_length_c                   13.7870
_cell_volume                     1566.444
_cod_data_source_file            bk0148.cif
_cod_data_source_block           AGECIY
_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               2100020
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100021
_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         'C32 H42 O6 Ti2'
_chemical_formula_sum            'C32 H42 O6 Ti2'
_space_group_crystal_system      monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 132.93
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2475
_cell_length_b                   7.9835
_cell_length_c                   23.0970
_cell_volume                     3138.678
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BAPDOL
_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      'C 2'
_cod_original_formula_sum        'not given'
_cod_database_code               2100021
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100022
_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         'C22 H40 N6 O2 Ni'
_chemical_formula_sum            'C22 H40 N6 Ni 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                68.31
_cell_angle_beta                 70.64
_cell_angle_gamma                76.00
_cell_formula_units_Z            1
_cell_length_a                   8.2780
_cell_length_b                   8.8263
_cell_length_c                   9.1436
_cell_volume                     580.208
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BAQDEC
_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               2100022
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100023
_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
'2(C9 H27 N3 O3 Cu), C6 H16 N2 O2 Cu, 4(C F3 O3 S)'
_chemical_formula_sum            'C28 H70 Cu3 F12 N8 O20 S4'
_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                80.40
_cell_angle_beta                 71.41
_cell_angle_gamma                85.14
_cell_formula_units_Z            1
_cell_length_a                   10.3450
_cell_length_b                   10.7200
_cell_length_c                   13.6190
_cell_volume                     1410.671
_cod_data_source_file            bk0148.cif
_cod_data_source_block           BOYPIO
_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               2100023
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100024
_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         'C5 H12 N, C16 H13 N4 O S3, 0.5(C3 H6 O)'
_chemical_formula_sum            'C22.5 H28 N5 O1.5 S3'
_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                75.76
_cell_angle_beta                 69.47
_cell_angle_gamma                73.75
_cell_formula_units_Z            2
_cell_length_a                   10.1701
_cell_length_b                   12.2024
_cell_length_c                   12.3950
_cell_volume                     1364.144
_cod_data_source_file            bk0148.cif
_cod_data_source_block           CIBNIK
_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               2100024
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100025
_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         'C32 H22 N2 O4 Cl2 Pd, 4(C3 H7 N O)'
_chemical_formula_sum            'C44 H50 Cl2 N6 O8 Pd'
_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                77.99
_cell_angle_beta                 77.34
_cell_angle_gamma                82.23
_cell_formula_units_Z            1
_cell_length_a                   7.9009
_cell_length_b                   9.3964
_cell_length_c                   15.9253
_cell_volume                     1123.318
_cod_data_source_file            bk0148.cif
_cod_data_source_block           CIJFAC01
_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               2100025
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100026
_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         'C32 H64 O2 B2 Ga2'
_chemical_formula_sum            'C32 H64 B2 Ga2 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                69.55
_cell_angle_beta                 67.75
_cell_angle_gamma                77.23
_cell_formula_units_Z            1
_cell_length_a                   9.2090
_cell_length_b                   10.1840
_cell_length_c                   10.5030
_cell_volume                     849.734
_cod_data_source_file            bk0148.cif
_cod_data_source_block           COTKEB
_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               2100026
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100027
_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 H58 N2 P4 Ni, 2(C24 H20 B)'
_chemical_formula_sum            'C90 H98 B2 N2 Ni P4'
_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                118.45
_cell_angle_beta                 116.09
_cell_angle_gamma                80.22
_cell_formula_units_Z            1
_cell_length_a                   13.5810
_cell_length_b                   13.1100
_cell_length_c                   13.4830
_cell_volume                     1893.232
_cod_data_source_file            bk0148.cif
_cod_data_source_block           DAGSEJ
_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               2100027
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100028
_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         'C12 H28 N2 O4, 2(C14 H7 O4), 2(H2 O)'
_chemical_formula_sum            'C40 H46 N2 O14'
_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                100.40
_cell_angle_beta                 91.38
_cell_angle_gamma                98.01
_cell_formula_units_Z            1
_cell_length_a                   7.7050
_cell_length_b                   10.8710
_cell_length_c                   11.5400
_cell_volume                     940.243
_cod_data_source_file            bk0148.cif
_cod_data_source_block           DAVLER
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

  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               2100028
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100029
_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         'C10 H28 O16 Nd2, Cl2, 4(H2 O)'
_chemical_formula_sum            'C10 H36 Cl2 Nd2 O20'
_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                110.69
_cell_angle_beta                 95.24
_cell_angle_gamma                103.48
_cell_formula_units_Z            1
_cell_length_a                   7.8770
_cell_length_b                   8.7810
_cell_length_c                   10.4440
_cell_volume                     645.094
_cod_data_source_file            bk0148.cif
_cod_data_source_block           DIQZAE
_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               2100029
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100030
_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         'C32 H49 Si Sm, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H56 Si Sm'
_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                75.47
_cell_angle_beta                 79.54
_cell_angle_gamma                67.68
_cell_formula_units_Z            2
_cell_length_a                   9.6021
_cell_length_b                   10.0660
_cell_length_c                   18.8579
_cell_volume                     1624.623
_cod_data_source_file            bk0148.cif
_cod_data_source_block           DOLZEJ
_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               2100030