LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100458
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C86 H114 Ni S2'
_chemical_formula_weight         1270.60
_chemical_name_common            '(Ar*S)2Ni.2PhMe '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.887(9)
_cell_length_b                   29.093(18)
_cell_length_c                   22.814(10)
_cell_measurement_temperature    91(2)
_cell_volume                     7488(7)
_diffrn_ambient_temperature      91(2)
_exptl_crystal_density_diffrn    1.127
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100458
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0429622

data_4100459
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0429622
_journal_year                    2005
_chemical_formula_moiety         'C40 H22 Al F15 Zr'
_chemical_formula_sum            'C40 H22 Al F15 Zr'
_chemical_formula_weight         905.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6403(13)
_cell_length_b                   19.650(3)
_cell_length_c                   17.091(2)
_cell_measurement_temperature    153(2)
_cell_volume                     3560.9(8)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.690
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100459
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0455291

data_4100460
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C30 H27 N3 O4'
_chemical_formula_sum            'C30 H27 N3 O4'
_chemical_formula_weight         493.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.921(3)
_cell_length_b                   18.683(3)
_cell_length_c                   14.218(3)
_cell_measurement_temperature    296.2
_cell_volume                     2583.3(10)
_exptl_crystal_density_diffrn    1.269
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100460
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0455291

data_4100461
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C38 H34 N4 O5, 2(C Cl4)'
_chemical_formula_sum            'C40 H34 Cl8 N4 O5'
_chemical_formula_weight         934.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.883(6)
_cell_length_b                   13.509(4)
_cell_length_c                   20.809(9)
_cell_measurement_temperature    93.2
_cell_volume                     4180(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100461
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0455291

data_4100462
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C46 H41 N5 O6, C4 H8 O2'
_chemical_formula_sum            'C50 H49 N5 O8'
_chemical_formula_weight         847.97
_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                106.26(1)
_cell_angle_beta                 106.353(10)
_cell_angle_gamma                100.402(5)
_cell_formula_units_Z            2
_cell_length_a                   11.819(2)
_cell_length_b                   13.490(2)
_cell_length_c                   15.6589(9)
_cell_measurement_temperature    113.2
_cell_volume                     2206.7(5)
_exptl_crystal_density_diffrn    1.276
_cod_original_formula_sum        'C50 H49 N5 O8 '
_cod_database_code               4100462
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0455291

data_4100463
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C40 H36 N4 O7, H2 O'
_chemical_formula_sum            'C40 H38 N4 O8'
_chemical_formula_weight         702.76
_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                87.72(2)
_cell_angle_beta                 87.36(2)
_cell_angle_gamma                85.13(2)
_cell_formula_units_Z            2
_cell_length_a                   10.704(3)
_cell_length_b                   11.993(3)
_cell_length_c                   13.714(3)
_cell_measurement_temperature    93.2
_cell_volume                     1751.2(8)
_exptl_crystal_density_diffrn    1.333
_cod_original_formula_sum        'C40 H38 N4 O8 '
_cod_database_code               4100463
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050305j

data_4100464
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050305j
_journal_year                    2005
_chemical_formula_moiety         'C70 F30'
_chemical_formula_sum            'C70 F30'
_chemical_formula_weight         1410.70
_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                82.2470(10)
_cell_angle_beta                 86.6060(10)
_cell_angle_gamma                81.9760(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1433(7)
_cell_length_b                   12.3153(7)
_cell_length_c                   15.6682(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2297.1(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.040
_cod_database_code               4100464
Matsuo, Yutaka; Nakamura, Eiichi; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050318x

data_4100465
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050318x
_journal_year                    2005
_chemical_formula_moiety         'C156 H117 K1 O9'
_chemical_formula_sum            'C156 H117 K O9'
_chemical_formula_weight         2174.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.404(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.650(3)
_cell_length_b                   27.2790(16)
_cell_length_c                   19.546(3)
_cell_measurement_temperature    153(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     11007(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.312
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100465
Matsuo, Y.; Nakamura, E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050318x

data_4100466
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050318x
_journal_year                    2005
_chemical_formula_moiety         'C159 H124 K2 O9'
_chemical_formula_structural     'C159 H124 K2 O9'
_chemical_formula_sum            'C159 H124 K2 O9'
_chemical_formula_weight         2256.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                81.860(5)
_cell_angle_beta                 72.851(5)
_cell_angle_gamma                77.342(5)
_cell_formula_units_Z            2
_cell_length_a                   15.777(5)
_cell_length_b                   17.554(5)
_cell_length_c                   21.761(5)
_cell_measurement_temperature    153(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     5600(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.338
_cod_database_code               4100466
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0508323

data_4100467
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0508323
_journal_year                    2005
_chemical_formula_moiety         'C20 H18 N2 O2 '
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3455(6)
_cell_length_b                   11.4513(8)
_cell_length_c                   14.9049(8)
_cell_measurement_temperature    263.1
_cell_volume                     1575.1(2)
_exptl_crystal_density_diffrn    1.342
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 N2 O2 '
_cod_database_code               4100467
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0508323

data_4100468
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0508323
_journal_year                    2005
_chemical_formula_moiety         'C20 H18 N2 O2 '
_chemical_formula_sum            'C20 H18 N2 O2'
_chemical_formula_weight         318.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.9041(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6118(6)
_cell_length_b                   8.2267(5)
_cell_length_c                   22.130(1)
_cell_measurement_temperature    296.1
_cell_volume                     1553.0(2)
_exptl_crystal_density_diffrn    1.362
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H18 N2 O2 '
_cod_database_code               4100468
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051073r

data_4100469
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051073r
_journal_year                    2005
_chemical_formula_moiety         'C72 H98 B4 N4 O8'
_chemical_formula_sum            'C72 H98 B4 N4 O8'
_chemical_formula_weight         1190.78
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.417(2)
_cell_length_b                   33.417(2)
_cell_length_c                   12.6691(18)
_cell_measurement_temperature    90(2)
_cell_volume                     14148(2)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.118
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4100469
; Journal of the American Chemical Society  (2005) –; doi:

data_4100470
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C6 H13 Cl2 Fe2 N O11'
_chemical_formula_weight         457.77
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2090(5)
_cell_length_b                   14.7120(8)
_cell_length_c                   12.5178(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1603.42(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.896
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4100470
; Journal of the American Chemical Society  (2005) –; doi:

data_4100471
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C6 H13 Cl2 Fe2 N O11'
_chemical_formula_weight         457.77
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.754(3)
_cell_length_b                   23.596(4)
_cell_length_c                   9.2730(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3228.2(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.884
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4100471
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512172

data_4100472
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512172
_journal_year                    2005
_chemical_formula_sum            'C42 H36 N2 O4'
_chemical_formula_weight         632.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.146(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1633(18)
_cell_length_b                   10.7657(18)
_cell_length_c                   13.605(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1635.0(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.285
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100472
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512531

data_4100473
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C112 H108 Fe2 N4 O12'
_chemical_formula_weight         1813.72
_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                89.578(2)
_cell_angle_beta                 89.332(2)
_cell_angle_gamma                88.507(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1429(17)
_cell_length_b                   16.8733(18)
_cell_length_c                   17.3090(19)
_cell_measurement_temperature    173(2)
_cell_volume                     4712.7(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.278
_cod_database_code               4100473
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512531

data_4100474
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C92.5 H66 Cl9 F8 Fe2 N4 O8'
_chemical_formula_weight         1944.24
_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                101.087(4)
_cell_angle_beta                 108.835(4)
_cell_angle_gamma                96.944(4)
_cell_formula_units_Z            2
_cell_length_a                   14.624(3)
_cell_length_b                   16.815(3)
_cell_length_c                   19.000(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4254.2(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.518
_cod_original_formula_sum        'C92.50 H66 Cl9 F8 Fe2 N4 O8'
_cod_database_code               4100474
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512531

data_4100475
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C156 H136 Cl14 Fe6 N8 O20'
_chemical_formula_weight         3274.13
_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                63.993(18)
_cell_angle_beta                 88.56(2)
_cell_angle_gamma                72.31(2)
_cell_formula_units_Z            1
_cell_length_a                   15.623(17)
_cell_length_b                   16.588(18)
_cell_length_c                   16.961(18)
_cell_measurement_temperature    173(2)
_cell_volume                     3733(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.456
_cod_database_code               4100475
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512531

data_4100476
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C88 H56 F8 Fe2 N4 O10'
_chemical_formula_weight         1593.07
_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                110.408(3)
_cell_angle_beta                 99.903(3)
_cell_angle_gamma                96.652(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4297(19)
_cell_length_b                   13.260(2)
_cell_length_c                   14.204(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1780.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.486
_cod_database_code               4100476
Lambert, C.; Schelter, J.; Amthor, S.; Coropceanu, V.; Brédas, J.-L.; Gruhn, N. E.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0512531

data_4100477
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C96 H80 Fe2 N4 O10'
_chemical_formula_weight         1561.34
_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                112.975(4)
_cell_angle_beta                 100.074(4)
_cell_angle_gamma                94.916(4)
_cell_formula_units_Z            1
_cell_length_a                   10.501(3)
_cell_length_b                   13.256(4)
_cell_length_c                   15.364(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1910.4(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.357
_cod_database_code               4100477