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_2104576
_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         'C35 H32 O5'
_chemical_formula_sum            'C35 H32 O5'
_chemical_formula_weight         532.63
_chemical_name_systematic
;
2,2'-bis(Methoxymethoxy)-3-(2,2-dimethylindanon-5-yl)-(R)-1,1'-binaphthyl
;
_space_group_IT_number           4
_symmetry_cell_setting           triclinic
_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                 105.508
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.0167(8)
_cell_length_b                   8.9139(8)
_cell_length_c                   14.870(1)
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     1407.10(19)
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       prism
_cod_data_source_file            bk5088.cif
_cod_data_source_block           LEZLEI
_cod_original_cell_volume        1407.1(2)
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               2104576
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_2104577
_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         'C18 H28 Cl2 N2 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C19 H30 Cl4 N2 P2 Pd'
_chemical_formula_weight         596.64
_chemical_name_common            PdCl2(t-Bu-QuinoxP*)
_chemical_name_systematic
;
((R,R)-2,3-bis((t-butyl)methylphosphino)quinoxaline)-dichloro-palladium
dichloromethane solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.03
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.9747(3)
_cell_length_b                   15.2901(6)
_cell_length_c                   10.4868(4)
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.38
_cell_volume                     1262.85(8)
_diffrn_ambient_temperature      173
_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_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_cod_data_source_file            bk5088.cif
_cod_data_source_block           MILDUH
_cod_original_cell_volume        1262.86(8)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               2104577
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_2104578
_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            'C12 H19 B5 N2 O10'
_chemical_formula_weight         405.34
_chemical_name_systematic
'4-Methylpyridinium 4-methylpyridine pentaborate'
_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                91.965(12)
_cell_angle_beta                 100.722(13)
_cell_angle_gamma                110.640(15)
_cell_formula_units_Z            4
_cell_length_a                   9.2049(13)
_cell_length_b                   10.0699(15)
_cell_length_c                   22.266(3)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1886.5(5)
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_cod_data_source_file            bk5088.cif
_cod_data_source_block           ODUWEQ
_cod_original_cell_volume        1886.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104578
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_2104579
_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            'C12 H24 Br3 Fe N4 O2'
_chemical_formula_weight         551.93
_chemical_name_systematic
;
Tribromo-bis(N,N'-dimethylpropyleneurea-O)-iron(iii)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.269
_cell_length_b                   27.300
_cell_length_c                   8.154
_cell_measurement_reflns_used    5257
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      1.49
_cell_volume                     3844.152
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_cod_data_source_file            bk5088.cif
_cod_data_source_block           RIFSEF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3844(1)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               2104579
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_2104580
_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 Br6 N4 O12 Tb2, 2(C7 H5 Br O2), 2(H2 O)'
_chemical_formula_sum            'C76 H52 Br8 N4 O18 Tb2'
_chemical_formula_weight         2266.27
_chemical_name_systematic
;
bis(bis(mu(2)-3-Bromobenzoato-O,O')-2,2'-bipyridyl)-(3-bromobenzoato-O,O')-
terbium(iii) bis(3-bromo-benzoic acid) dihydrate
;
_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                104.507(2)
_cell_angle_beta                 94.677(2)
_cell_angle_gamma                98.883(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8240(4)
_cell_length_b                   12.2822(4)
_cell_length_c                   14.4063(5)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1985.28(12)
_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_absorpt_coefficient_mu    5.862
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TIDXAG
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

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               2104580
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_2104581
_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            'C52 H38 Br4 N4 O12 Tb2'
_chemical_formula_weight         1548.36
_chemical_name_systematic
bis(bis(mu(2)-2-Bromobenzoato-O,O')-(acetato-O,O')-2,2'-bipridyl)-terbium(iii)
_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                69.2240(10)
_cell_angle_beta                 80.3290(10)
_cell_angle_gamma                74.4350(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2618(2)
_cell_length_b                   11.3104(2)
_cell_length_c                   11.8008(2)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.52
_cell_volume                     1229.60(4)
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TIDXEK
_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               2104581
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_2104582
_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         'C56 H34 Eu2 N4 O20'
_chemical_formula_sum            'C56 H34 Eu2 N4 O20'
_chemical_formula_weight         1386.79
_chemical_name_systematic
;
bis(mu(2)-phthalato)-bis(hydrogenphthalato)-bis(1,10-phenanthroline)-
tetra-aquo-di-europium(iii)
;
_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                90.188(3)
_cell_angle_beta                 99.526(2)
_cell_angle_gamma                100.981(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1048(6)
_cell_length_b                   10.6755(7)
_cell_length_c                   11.9266(8)
_cell_measurement_temperature    273(2)
_cell_volume                     1244.79(14)
_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    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TILDUO
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104582
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_2104583
_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 Dy2 N4 O12'
_chemical_formula_sum            'C62 H40 Cl6 Dy2 N4 O12'
_chemical_formula_weight         1570.68
_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'-bipyridyl)di-dysprosium(iii)
;
_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                63.873(3)
_cell_angle_beta                 68.769(3)
_cell_angle_gamma                80.727(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3325(6)
_cell_length_b                   12.3150(7)
_cell_length_c                   12.8010(7)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.32
_cell_volume                     1495.09(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_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TILROW
_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        1495.09(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104583
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_2104584
_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         'C16 H21 Cl Cu N3 O, Cl O4'
_chemical_formula_sum            'C16 H21 Cl2 Cu N3 O5'
_chemical_formula_weight         469.81
_chemical_name_systematic
;
(N-(3-Methylpropyl)-N,N-bis(2-pyridylmethyl)amine-N,N',N",O)-chloro-
copper(ii) perchlorate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.394(5)
_cell_angle_beta                 85.806(5)
_cell_angle_gamma                75.797(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9803(2)
_cell_length_b                   9.1160(2)
_cell_length_c                   11.8392(5)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.7
_cell_volume                     937.04(5)
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             482.00
_cod_data_source_file            bk5088.cif
_cod_data_source_block           VICVUZ
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H21 Cl2 Cu N3 O5 '
_cod_database_code               2104584