LMucko/crystallography-open-database huggingface dataset:
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104595
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C15 H15 N5 O3 Zn'
_chemical_formula_weight         378.7
_chemical_name_systematic
;
N-Salicylideneglycinato-N,O,O')-bis(imidazole-N)-di-zinc(ii)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.964(6)
_cell_angle_beta                 66.644(6)
_cell_angle_gamma                85.468(5)
_cell_formula_units_Z            2
_cell_length_a                   8.608(4)
_cell_length_b                   9.683(4)
_cell_length_c                   10.836(5)
_cell_measurement_temperature    273(2)
_cell_volume                     826.5(6)
_exptl_absorpt_coefficient_mu    1.509
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DOCFUX
_cod_original_cell_volume        826.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104595
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104596
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C62 H40 Cl6 N4 O12 Tb2'
_chemical_formula_sum            'C62 H40 Cl6 N4 O12 Tb2'
_chemical_formula_weight         1563.54
_chemical_name_systematic
;
bis(mu(2)-2-Chlorobenzoato-O,O,O')-bis(mu(2)-2-chlorobenzoato-O,O')-
bis(2-chlorobenzoato-O,O')-bis(2,2'-bipyridine-N,N')-di-terbium(ii).
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.915(3)
_cell_angle_beta                 68.774(3)
_cell_angle_gamma                80.844(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3322(6)
_cell_length_b                   12.3125(7)
_cell_length_c                   12.8349(7)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.67
_cell_volume                     1499.30(15)
_diffrn_ambient_temperature      273(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DOCXID
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               2104596
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104597
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C22 H20 N8 O4 '
_chemical_formula_sum            'C22 H20 N8 O4'
_chemical_formula_weight         460.454
_chemical_name_systematic
;
5,6-bis(Ethoxycarbonyl)-3,8-diphenyl-1,2,3,4,5a,7,8,8b-octaaza-acenaphthalene
;
_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                90.0
_cell_angle_beta                 126.373(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.7692(6)
_cell_length_b                   10.0002(3)
_cell_length_c                   13.6106(4)
_cell_measurement_temperature    298
_cell_volume                     2166.5(8)
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_cod_data_source_file            bk5088.cif
_cod_data_source_block           KIYRAM
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2166.26(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22 H20 N8 O4 '
_cod_database_code               2104597
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104598
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C12 H8 Cu N2 O4', '2(H2 O)'
_chemical_formula_sum            'C12 H12 Cu N2 O6'
_chemical_formula_weight         343.8
_chemical_name_systematic
;
catena-(bis(mu(2)-oxalato-O,O',O'',O''')-bis(2,2'-bipyridine)-di-copper(ii))
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.318(3)
_cell_angle_beta                 97.529(3)
_cell_angle_gamma                105.768(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9220(4)
_cell_length_b                   9.0950(5)
_cell_length_c                   9.6560(4)
_cell_measurement_temperature    293(2)
_cell_volume                     684.73(6)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             350
_cod_data_source_file            bk5088.cif
_cod_data_source_block           KOMYAN
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

2017-08-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H24 Cu2 N4 O12'
_cod_original_formula_weight         687.6
_cod_original_formula_moiety         'C24 H16 Cu2 N4 O8', '4(H2 O)'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104598
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104599
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H48 N6 Zn1'
_chemical_formula_sum            'C36 H48 N6 Zn'
_chemical_formula_weight         630.17
_chemical_name_systematic
;
bis(bis(6-t-butyl-2-pyridinyl)amido)-zinc(ii)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 89.977(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.1083(2)
_cell_length_b                   20.4550(4)
_cell_length_c                   13.1130(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.00
_cell_measurement_wavelength     0.71073
_cell_volume                     3515.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_cod_data_source_file            bk5088.cif
_cod_data_source_block           NOMXUJ
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               2104599
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104600
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C6 H10 N2, Cl2 O8'
_chemical_formula_sum            'C6 H10 Cl2 N2 O8'
_chemical_formula_weight         309.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.625(9)
_cell_angle_beta                 103.274(9)
_cell_angle_gamma                108.086(9)
_cell_formula_units_Z            1
_cell_length_a                   5.0970(8)
_cell_length_b                   7.1061(13)
_cell_length_c                   8.7475(12)
_cell_measurement_temperature    273(2)
_cell_volume                     276.54(8)
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             158
_cod_data_source_file            bk5088.cif
_cod_data_source_block           PIXMOZ
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104600
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104601
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C76 H48 F12 N4 O8 Pb2'
_chemical_formula_weight         1787.56
_chemical_name_systematic
;
(2,2'-Bipyridyl)-bis(4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedionato)-
lead(ii)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.62(2)
_cell_angle_beta                 82.57(2)
_cell_angle_gamma                73.40(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5360(18)
_cell_length_b                   12.129(2)
_cell_length_c                   12.492(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1650.0(5)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Marresearch image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.23
_cod_data_source_file            bk5088.cif
_cod_data_source_block           POCMUQ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1650.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104601
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104602
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         '(C21 H25 Mn N5 O), 2(C24 H20 B)'
_chemical_formula_sum            'C69 H67 B2 Mn N5 O'
_chemical_formula_weight         1058.9
_chemical_name_systematic
;
[N-methyl-N,N',N'-tris(2-pyridylmethylethane-1,2-diamine Mn H2O] ](BPh4)2
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.144
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.058
_cell_length_b                   17.557
_cell_length_c                   20.922
_cell_measurement_reflns_used    15031
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     5889.668
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       ' prism '
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_cod_data_source_file            bk5088.cif
_cod_data_source_block           POKLEH
_cod_depositor_comments
;
 Fixed a typo in atom with label 'H49' _atom_site_fract_x value.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_cell_volume        5890
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2104602
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104603
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         '(C26 H46 F2 N2 O2 Sn2), 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H46 F8 N2 O8 S2 Sn2'
_chemical_formula_weight         992.2
_chemical_name_systematic
;
bis(mu-2-Fluoro)di-n-butyl-diaquo-bis(2-(dimethylaminomethylphenyl)-
ditin(IV) trifluoromethylsulfonate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.455(7)
_cell_angle_beta                 95.985(7)
_cell_angle_gamma                117.955(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0890(11)
_cell_length_b                   10.7420(8)
_cell_length_c                   11.4180(12)
_cell_measurement_reflns_used    18700
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     988.6(2)
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.455
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.096
_cod_data_source_file            bk5088.cif
_cod_data_source_block           QOFTAH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        988.57(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104603