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_2100059
_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         'C54 H72 N4 O4 Zn2'
_chemical_formula_sum            'C54 H72 N4 O4 Zn2'
_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                107.61
_cell_angle_beta                 96.48
_cell_angle_gamma                103.36
_cell_formula_units_Z            1
_cell_length_a                   8.8620
_cell_length_b                   12.6561
_cell_length_c                   12.8004
_cell_volume                     1305.249
_cod_data_source_file            bk0148.cif
_cod_data_source_block           NEQROQ
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

  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               2100059
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100060
_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         'C50 H64 N4 O4 Zn2'
_chemical_formula_sum            'C50 H64 N4 O4 Zn2'
_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                109.10
_cell_angle_beta                 94.37
_cell_angle_gamma                107.80
_cell_formula_units_Z            1
_cell_length_a                   10.9851
_cell_length_b                   11.0493
_cell_length_c                   11.0703
_cell_volume                     1185.517
_cod_data_source_file            bk0148.cif
_cod_data_source_block           NEQSAD
_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               2100060
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100061
_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 H32 S4 Sn2'
_chemical_formula_sum            'C42 H32 S4 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'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                87.20
_cell_angle_beta                 87.21
_cell_angle_gamma                71.13
_cell_formula_units_Z            1
_cell_length_a                   6.5260
_cell_length_b                   9.8150
_cell_length_c                   16.8210
_cell_volume                     1017.690
_cod_data_source_file            bk0148.cif
_cod_data_source_block           NIBLEP
_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               2100061
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100062
_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 H21 N2 O Pd, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H45 B Cl4 N2 O 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'
_audit_creation_method           CRYM
_cell_angle_alpha                91.02
_cell_angle_beta                 91.61
_cell_angle_gamma                117.97
_cell_formula_units_Z            2
_cell_length_a                   12.8680
_cell_length_b                   13.6820
_cell_length_c                   13.8310
_cell_volume                     2148.478
_cod_data_source_file            bk0148.cif
_cod_data_source_block           NINPOP
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2017-10-20

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

  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               2100062
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100063
_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         'C64 H68 O8 Ti2, C7 H8'
_chemical_formula_sum            'C71 H76 O8 Ti2'
_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                73.70
_cell_angle_beta                 70.09
_cell_angle_gamma                78.34
_cell_formula_units_Z            1
_cell_length_a                   11.0370
_cell_length_b                   12.2150
_cell_length_c                   12.6590
_cell_volume                     1529.374
_cod_data_source_file            bk0148.cif
_cod_data_source_block           NUCFAS
_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               2100063
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100064
_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 N4 O2 P2'
_chemical_formula_sum            'C12 H28 N4 O2 P2'
_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                98.15
_cell_angle_beta                 85.60
_cell_angle_gamma                105.51
_cell_formula_units_Z            1
_cell_length_a                   8.7240
_cell_length_b                   8.3410
_cell_length_c                   6.3350
_cell_volume                     439.341
_cod_data_source_file            bk0148.cif
_cod_data_source_block           OMAPBD
_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               2100064
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100065
_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         '5(C6 S10 Ni), C10 H26 N2, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H32 N4 Ni5 S50'
_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                102.07
_cell_angle_beta                 103.17
_cell_angle_gamma                74.04
_cell_formula_units_Z            1
_cell_length_a                   12.9390
_cell_length_b                   20.3790
_cell_length_c                   8.8070
_cell_volume                     2147.255
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PAHGAG
_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               2100065
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100066
_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 H20 O4 F6 Cu, C12 H24 O6'
_chemical_formula_sum            'C28 H44 Cu F6 O10'
_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                107.14
_cell_angle_beta                 111.35
_cell_angle_gamma                94.39
_cell_formula_units_Z            1
_cell_length_a                   9.7620
_cell_length_b                   9.8610
_cell_length_c                   10.4090
_cell_volume                     872.560
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PAPDEP
_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               2100066
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100067
_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         'C8 H20 O4 Cl2 S4 Ru, H2 O'
_chemical_formula_sum            'C8 H22 Cl2 O5 Ru 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                103.39
_cell_angle_beta                 113.31
_cell_angle_gamma                77.23
_cell_formula_units_Z            2
_cell_length_a                   8.8630
_cell_length_b                   14.4620
_cell_length_c                   7.5430
_cell_volume                     854.676
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PAQYUB
_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               2100067
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100068
_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         'C52 H44 N4 O4 Cd'
_chemical_formula_sum            'C52 H44 Cd N4 O4'
_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                102.59
_cell_angle_beta                 114.16
_cell_angle_gamma                65.50
_cell_formula_units_Z            1
_cell_length_a                   11.3270
_cell_length_b                   11.6140
_cell_length_c                   9.8450
_cell_volume                     1073.468
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PHPNCD
_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               2100068
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100069
_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 H42 N6 O6 Fe, S6 W2'
_chemical_formula_sum            'C18 H42 Fe N6 O6 S6 W2'
_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                71.51
_cell_angle_beta                 74.78
_cell_angle_gamma                74.78
_cell_formula_units_Z            1
_cell_length_a                   8.7780
_cell_length_b                   9.4670
_cell_length_c                   11.3620
_cell_volume                     847.307
_cod_data_source_file            bk0148.cif
_cod_data_source_block           PIDBEJ
_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               2100069
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100070
_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         'C60 H64 O10 Cs, C24 H20 B, C H Cl3'
_chemical_formula_sum            'C85 H85 B Cl3 Cs O10'
_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                91.16
_cell_angle_beta                 93.15
_cell_angle_gamma                100.34
_cell_formula_units_Z            2
_cell_length_a                   13.7451
_cell_length_b                   16.3140
_cell_length_c                   17.1382
_cell_volume                     3773.132
_cod_data_source_file            bk0148.cif
_cod_data_source_block           QEKSAA
_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               2100070
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100071
_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 H15 N3 O2'
_chemical_formula_sum            'C16 H15 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                76.00
_cell_angle_beta                 62.89
_cell_angle_gamma                89.87
_cell_formula_units_Z            2
_cell_length_a                   9.2694
_cell_length_b                   9.4267
_cell_length_c                   9.6076
_cell_volume                     719.391
_cod_data_source_file            bk0148.cif
_cod_data_source_block           QETTEO
_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               2100071
Space group <i>P</i>1: an update
Richard E. Marsh; Acta Crystallographica Section B 61 (2005) 359–359; doi:10.1107/S0108768105009651

data_2100072
_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 H32 N11 O11 Pr'
_chemical_formula_sum            'C18 H32 N11 O11 Pr'
_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                82.49
_cell_angle_beta                 69.36
_cell_angle_gamma                83.35
_cell_formula_units_Z            2
_cell_length_a                   10.1900
_cell_length_b                   10.6310
_cell_length_c                   14.0620
_cell_volume                     1409.332
_cod_data_source_file            bk0148.cif
_cod_data_source_block           QIMRIN
_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               2100072