LMucko/crystallography-open-database huggingface dataset:
Role of the Cocatalyst in the Copolymerization of CO2 and Cyclohexene Oxide Utilizing Chromium Salen Complexes
Donald J. Darensbourg; Ryan M. Mackiewicz; Journal of the American Chemical Society 127 (2005) 14026–14038; doi:10.1021/ja053544f

data_4100297
_publ_section_title
;
Role of the Cocatalyst in the Copolymerization of CO2 and Cyclohexene Oxide
Utilizing Chromium Salen Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14026
_journal_page_last               14038
_journal_paper_doi               10.1021/ja053544f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C58 H59 Cl0.5 Cr0.5 N5 O3 P2'
_chemical_formula_weight         979.77
_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                 90.546(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.264(4)
_cell_length_b                   21.610(3)
_cell_length_c                   17.695(3)
_cell_measurement_temperature    293(2)
_cell_volume                     10425(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.249
_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        'C58 H59 Cl0.50 Cr0.50 N5 O3 P2'
_cod_database_code               4100297
Role of the Cocatalyst in the Copolymerization of CO2 and Cyclohexene Oxide Utilizing Chromium Salen Complexes
Donald J. Darensbourg; Ryan M. Mackiewicz; Journal of the American Chemical Society 127 (2005) 14026–14038; doi:10.1021/ja053544f

data_4100298
_publ_section_title
;
Role of the Cocatalyst in the Copolymerization of CO2 and Cyclohexene Oxide
Utilizing Chromium Salen Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14026
_journal_page_last               14038
_journal_paper_doi               10.1021/ja053544f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H40 Cr N7 O2'
_chemical_formula_weight         702.79
_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                 103.542(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.410(4)
_cell_length_b                   11.391(3)
_cell_length_c                   17.611(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2810.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.831
_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               4100298
; Journal of the American Chemical Society  (2005) –; doi:

data_4100299
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C8 H9 N O S'
_chemical_formula_weight         167.22
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2374(10)
_cell_length_b                   18.966(2)
_cell_length_c                   4.6027(5)
_cell_measurement_temperature    243(2)
_cell_volume                     806.37(15)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.377
_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_sg_symbol_H-M      Ama2
_cod_database_code               4100299
; Journal of the American Chemical Society  (2005) –; doi:

data_4100300
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C35 H30 B N7 O S4 Zn'
_chemical_formula_weight         769.08
_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                105.875(3)
_cell_angle_beta                 92.654(3)
_cell_angle_gamma                96.521(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9894(14)
_cell_length_b                   10.6153(15)
_cell_length_c                   17.306(2)
_cell_measurement_temperature    243(2)
_cell_volume                     1748.0(4)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.461
_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               4100300
; Journal of the American Chemical Society  (2005) –; doi:

data_4100301
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C38 H39 B N7 O2.5 S4 Zn'
_chemical_formula_weight         838.18
_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                 110.3510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6400(10)
_cell_length_b                   9.8639(6)
_cell_length_c                   25.2516(16)
_cell_measurement_temperature    233(2)
_cell_volume                     4119.5(4)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.351
_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_original_formula_sum        'C38 H39 B N7 O2.50 S4 Zn'
_cod_database_code               4100301
; Journal of the American Chemical Society  (2005) –; doi:

data_4100302
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C46 H56 N2 Zr2'
_chemical_formula_weight         819.37
_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                 110.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2735(19)
_cell_length_b                   10.1637(7)
_cell_length_c                   24.2411(15)
_cell_measurement_temperature    173(2)
_cell_volume                     7897.3(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.378
_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_database_code               4100302
; Journal of the American Chemical Society  (2005) –; doi:

data_4100303
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C36 H52 N2 Zr2'
_chemical_formula_weight         695.24
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2372(5)
_cell_length_b                   22.2372(5)
_cell_length_c                   12.7232(7)
_cell_measurement_temperature    173(2)
_cell_volume                     6291.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.468
_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      'P 42/n'
_cod_database_code               4100303
; Journal of the American Chemical Society  (2005) –; doi:

data_4100304
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C46 H55 N2 Zr2'
_chemical_formula_sum            'C51 H67 N2 Zr2'
_chemical_formula_weight         890.51
_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                98.848(4)
_cell_angle_beta                 106.712(3)
_cell_angle_gamma                96.448(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6843(7)
_cell_length_b                   12.2044(8)
_cell_length_c                   16.2169(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2158.3(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.370
_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               4100304
Ilia A. Guzei; Journal of the American Chemical Society  (2005) –; doi:

data_4100305
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C46 H38 N2 O3 Ru'
_chemical_formula_sum            'C46 H38 N2 O3 Ru'
_chemical_formula_weight         767.85
_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                 97.939(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.719(3)
_cell_length_b                   9.905(2)
_cell_length_c                   17.403(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2000.9(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.274
_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               4100305
La~4~Cu~3-x~Zn~x~MoO~12~: Zinc-Doped Cuprates with Kagomé Lattices
Li, Guobao; You, Liping; Wei, Wutao; Lu, Yue; Ju, Jing; Wannberg, Anders; Rundlöf, Håkan; Zou, Xiaodong; Yang, Tao; Tian, Shujian; Liao, Fuhui; Toyota, Naoki; Lin, Jianhua; Journal of the American Chemical Society 127 (2005) 14094–14099; doi:10.1021/ja053489a

data_4100306
_publ_section_title
;
 La~4~Cu~3-x~Zn~x~MoO~12~: Zinc-Doped Cuprates with Kagom\'e Lattices
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14094
_journal_page_last               14099
_journal_paper_doi               10.1021/ja053489a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Cu2 La4 Mo O12 Zn'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.255(8)
_cell_angle_beta                 99.759(8)
_cell_angle_gamma                39.5969(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7114(6)
_cell_length_b                   11.7098(6)
_cell_length_c                   7.9329(4)
_cell_volume                     600.46(7)
_pd_phase_name                   cb1
_pd_proc_ls_prof_R_factor        0.0566
_pd_proc_ls_prof_wR_factor       0.0762
_cod_data_source_file            ja053489asi20050528_091440.cif
_cod_data_source_block           CB1-4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (79 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'La4 Mo Cu2 Zn O12'
_cod_database_code               4100306
_cod_database_fobs_code          4100306
; Journal of the American Chemical Society  (2005) –; doi:

data_4100307
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C26 H44 B Cl3 N7 Rh'
_chemical_formula_weight         674.75
_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                 104.236(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.922(2)
_cell_length_b                   14.3100(18)
_cell_length_c                   14.6580(18)
_cell_measurement_temperature    193(2)
_cell_volume                     3237.1(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.384
_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               4100307
; Journal of the American Chemical Society  (2005) –; doi:

data_4100308
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C14 H10 Co O4'
_chemical_formula_weight         301.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.50310(10)
_cell_length_b                   18.9228(3)
_cell_length_c                   25.0747(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4983.55(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.606
_cod_database_code               4100308
; Journal of the American Chemical Society  (2005) –; doi:

data_4100309
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H40 Co3 N2 O12'
_chemical_formula_weight         1061.65
_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                85.3200(10)
_cell_angle_beta                 86.2880(10)
_cell_angle_gamma                88.8970(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4764(2)
_cell_length_b                   10.5116(2)
_cell_length_c                   10.9597(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1200.26(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.469
_cod_database_code               4100309
; Journal of the American Chemical Society  (2005) –; doi:

data_4100310
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C119 H99 Co6 O30'
_chemical_formula_weight         2362.56
_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                90.00
_cell_angle_beta                 101.2670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5935(3)
_cell_length_b                   20.5552(5)
_cell_length_c                   20.2288(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5543.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.415
_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               4100310
; Journal of the American Chemical Society  (2005) –; doi:

data_4100311
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C66 H56 Mn N6 Ni2 O12'
_chemical_formula_weight         1297.53
_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                98.7320(10)
_cell_angle_beta                 90.8110(10)
_cell_angle_gamma                106.5250(10)
_cell_formula_units_Z            2
_cell_length_a                   11.35340(10)
_cell_length_b                   11.9927(2)
_cell_length_c                   23.2928(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2999.75(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.437
_cod_database_code               4100311
; Journal of the American Chemical Society  (2005) –; doi:

data_4100312
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C98 H76 Co2 Ni4 O30'
_chemical_formula_weight         2086.29
_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                 106.2290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7936(3)
_cell_length_b                   20.8663(4)
_cell_length_c                   25.3089(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9529.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.454
_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               4100312
; Journal of the American Chemical Society  (2005) –; doi:

data_4100313
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H20 Co Mn O8'
_chemical_formula_weight         598.31
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6761(2)
_cell_length_b                   19.1023(5)
_cell_length_c                   24.9963(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5097.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.559
_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               4100313