LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0538132

data_4100217
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0538132
_journal_year                    2005
_chemical_formula_sum            'C22 H24 B Cl3 Mo N6 O5'
_chemical_formula_weight         665.57
_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                89.165(4)
_cell_angle_beta                 79.929(4)
_cell_angle_gamma                67.509(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7750(17)
_cell_length_b                   10.558(2)
_cell_length_c                   15.442(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1299.3(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.701
_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               4100217
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051104i

data_4100218
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051104i
_journal_year                    2005
_chemical_formula_sum            'C20 H30 N2 O3 S'
_chemical_formula_weight         378.52
_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                95.661(1)
_cell_angle_beta                 96.933(1)
_cell_angle_gamma                103.407(1)
_cell_formula_units_Z            4
_cell_length_a                   11.2030(2)
_cell_length_b                   13.3349(2)
_cell_length_c                   14.7243(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2105.74(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.194
_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               4100218
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050994z

data_4100219
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050994z
_journal_year                    2005
_chemical_formula_sum            'C36 H45 Mn4 N10 O22.5'
_chemical_formula_weight         1197.58
_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                83.31(3)
_cell_angle_beta                 83.62(3)
_cell_angle_gamma                88.11(3)
_cell_formula_units_Z            2
_cell_length_a                   10.102(2)
_cell_length_b                   14.204(3)
_cell_length_c                   17.338(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2455.1(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.620
_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_original_formula_sum        'C36 H45 Mn4 N10 O22.50'
_cod_database_code               4100219
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051532o

data_4100220
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051532o
_journal_year                    2005
_chemical_formula_sum            'C21 H24 Ir N O4'
_chemical_formula_weight         546.61
_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                 94.113(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1041(9)
_cell_length_b                   9.6690(10)
_cell_length_c                   13.2092(14)
_cell_measurement_temperature    298(2)
_cell_volume                     1032.39(19)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      0
_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               4100220
Periana, R. A.; Bhalla, G; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051532o

data_4100221
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051532o
_journal_year                    2005
_chemical_formula_sum            'C23 H28 Ir N O4'
_chemical_formula_weight         574.66
_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                 96.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3752(12)
_cell_length_b                   19.188(3)
_cell_length_c                   14.088(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2251.0(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      0
_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               4100221
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051874u

data_4100222
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051874u
_journal_year                    2005
_chemical_formula_moiety         'C48 H57 Co Cr N4 O6'
_chemical_formula_sum            'C96 H119 Co2 Cr2 N8 O12'
_chemical_formula_weight         1798.85
_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                75.083(7)
_cell_angle_beta                 86.603(7)
_cell_angle_gamma                80.683(6)
_cell_formula_units_Z            2
_cell_length_a                   9.828(3)
_cell_length_b                   18.793(5)
_cell_length_c                   25.558(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4501(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.327
_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               4100222
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0522938

data_4100223
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0522938
_journal_year                    2005
_chemical_formula_moiety
'C45 H47 N7 O6 2+, O4 S 2-, 3(C H2 Cl2), H2 O'
_chemical_formula_sum            'C48 H55 Cl6 N7 O7 S'
_chemical_formula_weight         1086.75
_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                 96.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4908(14)
_cell_length_b                   19.0632(17)
_cell_length_c                   20.867(2)
_cell_measurement_temperature    120(2)
_cell_volume                     5330.9(9)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.354
_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               4100223
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0522938

data_4100224
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0522938
_journal_year                    2005
_chemical_formula_sum            'C51 H52 N10 O2'
_chemical_formula_weight         837.03
_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                 114.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5831(5)
_cell_length_b                   15.3110(5)
_cell_length_c                   18.6423(7)
_cell_measurement_temperature    153(2)
_cell_volume                     4559.5(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.219
_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               4100224
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518880

data_4100225
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518880
_journal_year                    2005
_chemical_formula_sum            'C26 H24 N2 O4 S'
_chemical_formula_weight         460.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.37(8)
_cell_angle_beta                 95.24(8)
_cell_angle_gamma                113.10(8)
_cell_formula_units_Z            2
_cell_length_a                   9.750(10)
_cell_length_b                   10.807(12)
_cell_length_c                   12.172(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1123.7(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.361
_refine_ls_R_factor_obs          0.0355
_refine_ls_wR_factor_obs         0.1044
_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               4100225
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0518880

data_4100226
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518880
_journal_year                    2005
_chemical_formula_sum            'C26 H24 N2 O4 S'
_chemical_formula_weight         460.53
_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                113.53(7)
_cell_angle_beta                 101.53(7)
_cell_angle_gamma                90.01(7)
_cell_formula_units_Z            4
_cell_length_a                   10.155(8)
_cell_length_b                   14.690(14)
_cell_length_c                   17.696(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2362.1(36)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.295
_refine_ls_R_factor_obs          0.0386
_refine_ls_wR_factor_obs         0.0879
_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               4100226
Structure of CHAR91
Charette, André B.; Poulard, Cyril; Bélanger-Gariépy, Francine; Journal of the American Chemical Society  (2005) –; doi:

data_4100227
_publ_section_title
;
Structure of CHAR91
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 I2 O10 P2 Zn2'
_chemical_formula_sum            'C34 H40 I2 O10 P2 Zn2'
_chemical_formula_weight         1055.14
_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                 100.932(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8027(3)
_cell_length_b                   9.5376(3)
_cell_length_c                   21.8327(7)
_cell_measurement_temperature    220(2)
_cell_volume                     2004.19(11)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.748
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

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               4100227
; Journal of the American Chemical Society  (2005) –; doi:

data_4100228
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C46 H34 B2, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C78 H98 B2 Li2 O8'
_chemical_formula_weight         1199.06
_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                 97.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2202(8)
_cell_length_b                   10.8186(8)
_cell_length_c                   31.611(2)
_cell_measurement_temperature    150(1)
_cell_volume                     3468.4(5)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.148
_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               4100228
Current-Induced Low-Resistance State and Its Crystal Structure of a TTF-Based Dimeric Donor Salt
Michio M. Matsushita; Tadashi Sugawara; Journal of the American Chemical Society  (2005) –; doi:

data_4100229
_publ_section_title
;
Current-Induced Low-Resistance State and Its Crystal Structure
of a TTF-Based Dimeric Donor Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Br Cl6 S16'
_chemical_formula_weight         1172.09
_chemical_name_common            gammma-TBC3_Br_TCE2
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3265(6)
_cell_length_b                   12.3265(6)
_cell_length_c                   29.6626(19)
_cell_measurement_temperature    133(2)
_cell_volume                     4507.0(4)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.727
_cod_database_code               4100229
Current-Induced Low-Resistance State and Its Crystal Structure of a TTF-Based Dimeric Donor Salt
Michio M. Matsushita; Tadashi Sugawara; Journal of the American Chemical Society  (2005) –; doi:

data_4100230
_publ_section_title
;
Current-Induced Low-Resistance State and Its Crystal Structure
of a TTF-Based Dimeric Donor Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Br Cl6 S16'
_chemical_formula_weight         1172.09
_chemical_name_common            gammma-TBC3_Br_TCE2
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4007(3)
_cell_length_b                   12.4007(3)
_cell_length_c                   29.8325(10)
_cell_measurement_temperature    270(2)
_cell_volume                     4587.6(2)
_diffrn_ambient_temperature      270(2)
_exptl_crystal_density_diffrn    1.697
_cod_database_code               4100230
Current-Induced Low-Resistance State and Its Crystal Structure of a TTF-Based Dimeric Donor Salt
Michio M. Matsushita; Tadashi Sugawara; Journal of the American Chemical Society  (2005) –; doi:

data_4100231
_publ_section_title
;
Current-Induced Low-Resistance State and Its Crystal Structure
of a TTF-Based Dimeric Donor Salt
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H30 Br Cl6 S16'
_chemical_formula_weight         1172.09
_chemical_name_common            gammma-TBC3_Br_TCE2
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3954(14)
_cell_length_b                   12.3954(14)
_cell_length_c                   29.811(5)
_cell_measurement_temperature    170(2)
_cell_volume                     4580.3(11)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.700
_cod_original_sg_symbol_H-M      'P 41 '
_cod_database_code               4100231
; Journal of the American Chemical Society  (2005) –; doi:

data_4100232
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C23 H35 N O4'
_chemical_formula_weight         389.52
_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                 106.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0074(15)
_cell_length_b                   5.5271(6)
_cell_length_c                   17.063(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1175.2(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.101
_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               4100232
; Journal of the American Chemical Society  (2005) –; doi:

data_4100233
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C50 H30 Cl2 N4 O5 P Re'
_chemical_formula_weight         1054.90
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0876(7)
_cell_length_b                   15.550(1)
_cell_length_c                   30.996(2)
_cell_measurement_temperature    158.2
_cell_volume                     4862.2(6)
_exptl_crystal_density_diffrn    1.441
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C50 H30 Cl2 N4 O5 P Re '
_cod_database_code               4100233