LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100494
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C32 H23 O P'
_chemical_formula_weight         454.47
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8683(10)
_cell_length_b                   11.002(2)
_cell_length_c                   26.673(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4656.5(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_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 
;
_cod_database_code               4100494
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100495
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C33 H24 O2'
_chemical_formula_weight         452.52
_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                 104.847(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6680(6)
_cell_length_b                   18.5565(14)
_cell_length_c                   13.8635(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2404.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.250
_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               4100495
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100496
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C25 H22 O2'
_chemical_formula_weight         354.43
_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                 109.002(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.085(2)
_cell_length_b                   11.329(2)
_cell_length_c                   13.562(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1900.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.239
_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               4100496
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100497
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C40 H32 N2 O'
_chemical_formula_weight         556.68
_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                97.780(6)
_cell_angle_beta                 103.258(11)
_cell_angle_gamma                99.454(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7697(9)
_cell_length_b                   9.8373(7)
_cell_length_c                   18.649(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1519.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.217
_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 
;
_cod_database_code               4100497
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100498
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C34 H28 N2 O'
_chemical_formula_weight         480.58
_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                 101.205(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2408(5)
_cell_length_b                   14.2305(8)
_cell_length_c                   17.7423(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2536.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.259
_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               4100498
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100499
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C40 H44 Cl2 Cr N O3'
_chemical_formula_weight         709.66
_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                 99.327(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3635(12)
_cell_length_b                   11.9949(17)
_cell_length_c                   28.844(3)
_cell_measurement_temperature    183(2)
_cell_volume                     3538.2(8)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.332
_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               4100499
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100500
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C38 H43 Cl2 Cr N O3'
_chemical_formula_weight         684.63
_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                68.125(6)
_cell_angle_beta                 71.097(8)
_cell_angle_gamma                88.279(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0877(14)
_cell_length_b                   12.7206(13)
_cell_length_c                   15.0052(16)
_cell_measurement_temperature    183(2)
_cell_volume                     1681.4(3)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.352
_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 
;
_cod_database_code               4100500
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100501
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C38 H42 Cl Cr N4 O2'
_chemical_formula_weight         674.21
_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                 96.357(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1266(11)
_cell_length_b                   11.6335(4)
_cell_length_c                   23.496(2)
_cell_measurement_temperature    183(2)
_cell_volume                     3566.0(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.256
_refine_ls_R_factor_obs          0.0491
_refine_ls_wR_factor_obs         0.1136
_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_original_formula_sum        'C38 H42 N4 O2 Cl Cr'
_cod_database_code               4100501
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100502
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C37 H29 Cl2 Cr N4 O'
_chemical_formula_weight         668.54
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.824(3)
_cell_length_b                   9.707(2)
_cell_length_c                   31.106(4)
_cell_measurement_temperature    183(2)
_cell_volume                     6287.8(19)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.412
_refine_ls_R_factor_obs          0.0671
_refine_ls_wR_factor_obs         0.1491
_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 
;
_cod_original_formula_sum        'C37 H29 N4 O Cl2 Cr'
_cod_database_code               4100502
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518171

data_4100503
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C56 H43 Cl2 Cr N6 O'
_chemical_formula_weight         938.86
_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                80.378(9)
_cell_angle_beta                 82.022(18)
_cell_angle_gamma                69.553(19)
_cell_formula_units_Z            2
_cell_length_a                   10.996(2)
_cell_length_b                   11.8362(18)
_cell_length_c                   19.526(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2338.8(7)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.333
_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 
;
_cod_database_code               4100503
; Journal of the American Chemical Society  (2005) –; doi:

data_4100504
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 Co N12 O12 S'
_chemical_formula_weight         1135.00
_chemical_name_common            CoL4
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.000(3)
_cell_length_b                   18.000(3)
_cell_length_c                   8.0441(16)
_cell_measurement_temperature    4(2)
_cell_volume                     2606.1(7)
_diffrn_ambient_temperature      4(2)
_exptl_crystal_density_diffrn    1.446
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               4100504
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052081a

data_4100505
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 Co N12 O12 S'
_chemical_formula_weight         1135.00
_chemical_name_common            CoL4
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.070(3)
_cell_length_b                   18.070(3)
_cell_length_c                   8.0756(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2636.9(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.429
_cod_database_code               4100505
; Journal of the American Chemical Society  (2005) –; doi:

data_4100506
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 Co N12 O12 S'
_chemical_formula_weight         1135.00
_chemical_name_common            CoL4
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.188(3)
_cell_length_b                   18.188(3)
_cell_length_c                   8.1281(16)
_cell_measurement_temperature    288(2)
_cell_volume                     2688.7(8)
_diffrn_ambient_temperature      288(2)
_exptl_crystal_density_diffrn    1.402
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100506
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052081a

data_4100507
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 Ni O12 S'
_chemical_formula_weight         1134.00
_chemical_name_common            NiL4
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.958(3)
_cell_length_b                   17.958(3)
_cell_length_c                   8.0826(16)
_cell_measurement_temperature    4(2)
_cell_volume                     2606.6(7)
_diffrn_ambient_temperature      4(2)
_exptl_crystal_density_diffrn    1.445
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100507
; Journal of the American Chemical Society  (2005) –; doi:

data_4100508
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 Ni O12 S'
_chemical_formula_weight         1134.00
_chemical_name_common            NiL4
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.028(3)
_cell_length_b                   18.028(3)
_cell_length_c                   8.1143(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2637.2(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.428
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100508
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052081a

data_4100509
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 O12 S Zn'
_chemical_formula_weight         1136.00
_chemical_name_common            Zn_4K_p4n
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0055(5)
_cell_length_b                   18.0055(5)
_cell_length_c                   8.0891(3)
_cell_measurement_temperature    4(2)
_cell_volume                     2622.47(14)
_diffrn_ambient_temperature      4(2)
_exptl_crystal_density_diffrn    1.439
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100509
; Journal of the American Chemical Society  (2005) –; doi:

data_4100510
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 O12 S Zn'
_chemical_formula_weight         1136.00
_chemical_name_common            Zn_120K_P4n
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0760(5)
_cell_length_b                   18.0760(5)
_cell_length_c                   8.1208(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2653.41(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.422
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100510
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052081a

data_4100511
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 O12 S Zn'
_chemical_formula_weight         1140.00
_chemical_name_common            'ZnL4 D19'
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1240(6)
_cell_length_b                   18.1240(6)
_cell_length_c                   8.1865(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2689.10(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.408
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100511
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052081a

data_4100512
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 Co N12 O12 S'
_chemical_formula_weight         1136.11
_chemical_name_common            CoTUP
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.084(3)
_cell_length_b                   18.084(3)
_cell_length_c                   8.054(2)
_cell_measurement_temperature    30(2)
_cell_volume                     2633.9(9)
_diffrn_ambient_temperature      30(2)
_exptl_crystal_density_diffrn    1.433
_cod_database_code               4100512