LMucko/crystallography-open-database huggingface dataset:
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100956
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C8 H4 F3 N O4 S'
_chemical_formula_sum            'C8 H4 F3 N O4 S'
_chemical_formula_weight         267.18
_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                 110.067(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.298(2)
_cell_length_b                   14.819(4)
_cell_length_c                   8.293(2)
_cell_measurement_temperature    118
_cell_volume                     957.8(4)
_diffrn_ambient_temperature      118
_exptl_crystal_density_diffrn    1.853
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100956
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100957
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C20 H22 Cl N O2'
_chemical_formula_weight         343.84
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.4597(16)
_cell_length_b                   11.4597(16)
_cell_length_c                   12.611(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1434.3(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               4100957
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100958
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C23 H25 Cl N O'
_chemical_formula_weight         366.89
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.552(4)
_cell_length_b                   8.9917(18)
_cell_length_c                   15.525(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2108.7(7)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.156
_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 2'
_cod_database_code               4100958
Li, Lei; Narducci Sarjeant, Amy A.; Vance, Michael A.; Zakharov, Lev. N.; Rheingold, Arnold L.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2005) –; doi:

data_4100959
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C63 H64 Cl2 Ir N O2 P2'
_chemical_formula_weight         1192.19
_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                90.00
_cell_angle_beta                 113.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.491(3)
_cell_length_b                   13.557(3)
_cell_length_c                   15.658(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2623.6(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.509
_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'
_cod_database_code               4100959
; Journal of the American Chemical Society  (2005) –; doi:

data_4100960
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C31 H28 O4'
_chemical_formula_sum            'C31 H28 O4'
_chemical_formula_weight         464.56
_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                 95.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.654(9)
_cell_length_b                   8.269(5)
_cell_length_c                   15.48(1)
_cell_measurement_temperature    97.1
_cell_volume                     1230(1)
_exptl_crystal_density_diffrn    1.254
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100960
; Journal of the American Chemical Society  (2005) –; doi:

data_4100961
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C51 H36 F9 N2 O5 P2 Re S'
_chemical_formula_weight         1208.02
_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                116.249(3)
_cell_angle_beta                 79.374(6)
_cell_angle_gamma                95.966(4)
_cell_formula_units_Z            2
_cell_length_a                   15.5782(16)
_cell_length_b                   13.5247(11)
_cell_length_c                   13.0531(9)
_cell_measurement_temperature    253(2)
_cell_volume                     2423.5(4)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.655
_cod_database_code               4100961
; Journal of the American Chemical Society  (2005) –; doi:

data_4100962
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C37 H66 Cl2 P2 Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H70 Cl6 P2 Ru S'
_chemical_formula_weight         946.72
_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                95.28(2)
_cell_angle_beta                 112.434(10)
_cell_angle_gamma                104.879(16)
_cell_formula_units_Z            2
_cell_length_a                   11.752(2)
_cell_length_b                   14.508(3)
_cell_length_c                   15.376(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2288.4(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.374
_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               4100962
; Journal of the American Chemical Society  (2005) –; doi:

data_4100963
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C39 H53 Br Ir N P2'
_chemical_formula_weight         869.87
_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                 100.084(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6084(1)
_cell_length_b                   14.6474(1)
_cell_length_c                   16.0669(1)
_cell_measurement_temperature    90.0(2)
_cell_volume                     3616.51(4)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.598
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100963
; Journal of the American Chemical Society  (2005) –; doi:

data_4100964
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H45 Cl Ir N P2'
_chemical_formula_weight         733.28
_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                 112.826(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5018(10)
_cell_length_b                   7.1970(3)
_cell_length_c                   22.9054(11)
_cell_measurement_temperature    90.0(2)
_cell_volume                     3115.0(2)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.564
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100964
; Journal of the American Chemical Society  (2005) –; doi:

data_4100965
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C47 H56 N4 O4'
_chemical_formula_sum            'C47 H56 N4 O4'
_chemical_formula_weight         740.96
_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                 118.090(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1133(10)
_cell_length_b                   24.338(2)
_cell_length_c                   13.7730(6)
_cell_measurement_temperature    150(1)
_cell_volume                     4173.6(5)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.179
_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               4100965
; Journal of the American Chemical Society  (2005) –; doi:

data_4100966
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C36.50 H28 Cl Co N6 O7, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H28 Cl Co N6 O7'
_chemical_formula_weight         757.03
_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                90.00
_cell_angle_beta                 91.349(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.5931(12)
_cell_length_b                   10.2487(5)
_cell_length_c                   27.0553(13)
_cell_measurement_temperature    150(1)
_cell_volume                     7094.5(6)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.418
_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 2/c'
_cod_original_formula_sum        'C36.50 H28 Cl Co N6 O7'
_cod_database_code               4100966
; Journal of the American Chemical Society  (2005) –; doi:

data_4100967
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C22 H52 N3 P2 Ru Si2, C F3 S O3'
_chemical_formula_sum            'C23 H52 F3 N3 O3 P2 Ru S Si2'
_chemical_formula_weight         726.93
_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                 104.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7158(7)
_cell_length_b                   20.4866(11)
_cell_length_c                   13.5670(7)
_cell_measurement_temperature    130(2)
_cell_volume                     3421.7(3)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.411
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100967
; Journal of the American Chemical Society  (2005) –; doi:

data_4100968
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C44 H66 N3 O2.5 Si Y'
_chemical_formula_weight         794.00
_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                90.00
_cell_angle_beta                 99.994(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.83(2)
_cell_length_b                   9.935(5)
_cell_length_c                   20.393(12)
_cell_measurement_temperature    173(1)
_cell_volume                     8546(8)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.234
_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 2/c'
_cod_original_formula_sum        'C44 H66 N3 O2.50 Si Y'
_cod_database_code               4100968
; Journal of the American Chemical Society  (2005) –; doi:

data_4100969
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C17 H23 Cl N2'
_chemical_formula_weight         290.82
_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                 100.444(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8524(13)
_cell_length_b                   11.2198(17)
_cell_length_c                   17.538(3)
_cell_measurement_temperature    173(1)
_cell_volume                     1713.0(4)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.128
_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               4100969
; Journal of the American Chemical Society  (2005) –; doi:

data_4100970
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C15 H19 Cl N2'
_chemical_formula_weight         262.77
_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                   17.097(2)
_cell_length_b                   9.3950(13)
_cell_length_c                   18.607(3)
_cell_measurement_temperature    173(1)
_cell_volume                     2988.9(7)
_diffrn_ambient_temperature      173(1)
_exptl_crystal_density_diffrn    1.168
_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               4100970
In situ crystallization of low-melting ionic liquids.
Choudhury, Angshuman R.; Winterton, Neil; Steiner, Alexander; Cooper, Andrew I.; Johnson, Kathleen A.; Journal of the American Chemical Society 127 (2005) 16792–16793; doi:10.1021/ja055956u

data_4100971
_publ_section_title
;
 In situ crystallization of low-melting ionic liquids.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16792
_journal_page_last               16793
_journal_paper_doi               10.1021/ja055956u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C9 H15 F3 N2 O3 S'
_chemical_formula_weight         288.29
_chemical_name_common            '[bmim]OTf'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.281(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.222(3)
_cell_length_b                   12.534(4)
_cell_length_c                   22.541(7)
_cell_measurement_temperature    200(2)
_cell_volume                     2883.2(15)
_diffrn_ambient_temperature      200.0(2)
_exptl_crystal_density_diffrn    1.328
_cod_data_source_file            4100971.cif
_cod_data_source_block           4100971
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-19669/cifs/4100971.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100971
In situ crystallization of low-melting ionic liquids.
Choudhury, Angshuman R.; Winterton, Neil; Steiner, Alexander; Cooper, Andrew I.; Johnson, Kathleen A.; Journal of the American Chemical Society 127 (2005) 16792–16793; doi:10.1021/ja055956u

data_4100972
_publ_section_title
;
 In situ crystallization of low-melting ionic liquids.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16792
_journal_page_last               16793
_journal_paper_doi               10.1021/ja055956u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C8 H15 F6 N2 P'
_chemical_formula_weight         284.19
_chemical_name_common            '[bmim]PF6'
_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                95.949(16)
_cell_angle_beta                 114.930(13)
_cell_angle_gamma                103.01(3)
_cell_formula_units_Z            2
_cell_length_a                   8.774(5)
_cell_length_b                   8.944(10)
_cell_length_c                   9.032(6)
_cell_measurement_temperature    183(2)
_cell_volume                     610.2(8)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.547
_cod_data_source_file            4100972.cif
_cod_data_source_block           4100972
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-19669/cifs/4100972.cif.
;
_cod_database_code               4100972