LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0561082

data_4101129
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0561082
_journal_year                    2006
_chemical_formula_moiety         'C13 H16 O4 '
_chemical_formula_sum            'C13 H16 O4'
_chemical_formula_weight         236.27
_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                107.4914(11)
_cell_angle_beta                 90.231(5)
_cell_angle_gamma                94.366(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1779(4)
_cell_length_b                   8.03410(10)
_cell_length_c                   11.3321(4)
_cell_measurement_temperature    173.1
_cell_volume                     621.23(4)
_exptl_crystal_density_diffrn    1.263
_cod_original_formula_sum        'C13 H16 O4 '
_cod_database_code               4101129
An Unprecedented Type of Linear Metallocene with an f-Element
Maynadié, J.; Berthet, J. C.; Thuéry, P.; Ephritikhine, M.; Journal of the American Chemical Society 128 (2006) 1082–1083; doi:10.1021/ja057226s

data_4101130
_publ_section_title
;
An Unprecedented Type of Linear Metallocene with an f-Element
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1082
_journal_page_last               1083
_journal_paper_doi               10.1021/ja057226s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C78 H85 B2 N5 U'
_chemical_formula_weight         1352.16
_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                 97.6780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.00550(10)
_cell_length_b                   27.7679(6)
_cell_length_c                   24.2432(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6675.1(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.345
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101130
An Unprecedented Type of Linear Metallocene with an f-Element
Maynadié, J.; Berthet, J. C.; Thuéry, P.; Ephritikhine, M.; Journal of the American Chemical Society 128 (2006) 1082–1083; doi:10.1021/ja057226s

data_4101131
_publ_section_title
;
An Unprecedented Type of Linear Metallocene with an f-Element
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1082
_journal_page_last               1083
_journal_paper_doi               10.1021/ja057226s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C35 H52.5 I2 N7.5 U'
_chemical_formula_weight         1070.18
_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                 116.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0005(5)
_cell_length_b                   19.4352(5)
_cell_length_c                   22.9247(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8402.4(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.692
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35 H52.50 I2 N7.50 U'
_cod_database_code               4101131
Yoshikatsu Umezono; Wataru Fujita; Kunio Awaga; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057207i

data_4101132
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057207i
_journal_year                    2006
_chemical_formula_moiety         'C18 H8 N5 S2 '
_chemical_formula_sum            'C18 H8 N5 S2'
_chemical_formula_weight         358.43
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.730(3)
_cell_length_b                   12.589(8)
_cell_length_c                   16.70(1)
_cell_measurement_temperature    293.1
_cell_volume                     781.6(10)
_exptl_crystal_density_diffrn    1.523
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C18 H8 N5 S2 '
_cod_database_code               4101132
Yoshikatsu Umezono; Wataru Fujita; Kunio Awaga; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057207i

data_4101133
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057207i
_journal_year                    2006
_chemical_formula_structural     '(C6 H4 N S2)2 (C8 Co N4 S4)'
_chemical_formula_sum            'C20 H8 Co N6 S8'
_chemical_formula_weight         647.73
_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                115.484(7)
_cell_angle_beta                 101.650(7)
_cell_angle_gamma                90.923(6)
_cell_formula_units_Z            2
_cell_length_a                   7.212(4)
_cell_length_b                   13.392(8)
_cell_length_c                   14.121(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1197.5(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.802
_cod_database_code               4101133
Yoshikatsu Umezono; Wataru Fujita; Kunio Awaga; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057207i

data_4101134
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057207i
_journal_year                    2006
_chemical_formula_structural     '(C6 H4 N S2)2 (C8 Co N4 S4)'
_chemical_formula_sum            'C20 H8 Co N6 S8'
_chemical_formula_weight         647.73
_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                78.989(9)
_cell_angle_beta                 79.253(9)
_cell_angle_gamma                70.956(8)
_cell_formula_units_Z            1
_cell_length_a                   7.0174(17)
_cell_length_b                   7.2752(18)
_cell_length_c                   12.901(4)
_cell_measurement_temperature    253(2)
_cell_volume                     605.6(3)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.778
_cod_database_code               4101134
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054144v

data_4101135
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054144v
_journal_year                    2006
_chemical_formula_sum            'C26 H22 O3'
_chemical_formula_weight         382.44
_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                 93.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5720(4)
_cell_length_b                   15.1926(10)
_cell_length_c                   23.0749(15)
_cell_measurement_temperature    173
_cell_volume                     1949.4(2)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.303
_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               4101135
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101136
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C36 H46 Al Br N2 O2'
_chemical_formula_weight         645.64
_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                92.427(2)
_cell_angle_beta                 95.630(2)
_cell_angle_gamma                110.941(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7690(3)
_cell_length_b                   12.4573(5)
_cell_length_c                   13.6139(5)
_cell_measurement_temperature    90.0(2)
_cell_volume                     1691.58(10)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.268
_cod_database_code               4101136
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101137
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C75.5 H79 Al Br N2 O10 P2'
_chemical_formula_weight         1343.24
_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                 103.8434(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3380(4)
_cell_length_b                   15.3855(3)
_cell_length_c                   23.7586(6)
_cell_measurement_temperature    90.0(2)
_cell_volume                     6863.4(3)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.300
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C75.50 H79 Al Br N2 O10 P2'
_cod_database_code               4101137
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101138
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C32.25 H46 Al Br Cl0.5 N2 O2'
_chemical_formula_weight         618.33
_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                   18.9792(4)
_cell_length_b                   9.7445(2)
_cell_length_c                   35.3217(7)
_cell_measurement_temperature    90.0(2)
_cell_volume                     6532.5(2)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.257
_cod_original_formula_sum        'C32.25 H46 Al Br Cl.50 N2 O2'
_cod_database_code               4101138
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101139
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C33.5 H49 Al Br Cl N2 O2'
_chemical_formula_weight         654.09
_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                76.0377(6)
_cell_angle_beta                 69.8258(6)
_cell_angle_gamma                85.9439(6)
_cell_formula_units_Z            4
_cell_length_a                   14.4180(2)
_cell_length_b                   14.8094(2)
_cell_length_c                   17.2404(3)
_cell_measurement_temperature    90(2)
_cell_volume                     3352.95(9)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.296
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '90.0(2) K' was changed to
'90(2)' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C33.50 H49 Al Br Cl N2 O2'
_cod_database_code               4101139
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101140
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C76 H86 Al Br N2 O4 P2'
_chemical_formula_weight         1260.30
_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                   22.3928(2)
_cell_length_b                   22.5503(2)
_cell_length_c                   25.8204(3)
_cell_measurement_temperature    90.0(2)
_cell_volume                     13038.4(2)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.284
_cod_original_sg_symbol_H-M      'P b c a'
_cod_database_code               4101140
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja054684s

data_4101141
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C76.99 H81.7 Al Br N2 O4 P2'
_chemical_formula_weight         1267.84
_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                   22.6120(3)
_cell_length_b                   22.8580(3)
_cell_length_c                   26.7850(4)
_cell_measurement_temperature    90.0(2)
_cell_volume                     13844.2(3)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.217
_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        'C76.99 H81.70 Al Br N2 O4 P2'
_cod_database_code               4101141
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0547228

data_4101142
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0547228
_journal_year                    2006
_chemical_formula_moiety         'C59 H45 N13 O6,  C H Cl3'
_chemical_formula_sum            'C60 H46 Cl3 N13 O6'
_chemical_formula_weight         1151.45
_chemical_name_common            'Parquette 1316'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.734(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.117(2)
_cell_length_b                   13.657(2)
_cell_length_c                   25.154(3)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     5472.2(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.398
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101142
; Journal of the American Chemical Society  (2006) –; doi:

data_4101145
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C11 H16 B N O4 S'
_chemical_formula_weight         269.12
_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                 99.350(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1148(2)
_cell_length_b                   8.9482(2)
_cell_length_c                   14.6993(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1312.75(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.362
_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               4101145
; Journal of the American Chemical Society  (2006) –; doi:

data_4101146
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C17 H18 B N O2'
_chemical_formula_weight         279.13
_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                 117.1711(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2580(4)
_cell_length_b                   9.5500(3)
_cell_length_c                   18.4260(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2858.28(15)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.297
_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               4101146
; Journal of the American Chemical Society  (2006) –; doi:

data_4101147
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C17 H18 B N O2'
_chemical_formula_weight         279.13
_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                 117.1711(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2580(4)
_cell_length_b                   9.5500(3)
_cell_length_c                   18.4260(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2858.28(15)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.297
_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               4101147
; Journal of the American Chemical Society  (2006) –; doi:

data_4101148
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C54 H66 B3 N3 O9'
_chemical_formula_weight         933.53
_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                 100.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5572(2)
_cell_length_b                   51.067(2)
_cell_length_c                   10.1724(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4876.4(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.272
_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               4101148
; Journal of the American Chemical Society  (2006) –; doi:

data_4101149
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C16 H20 B N O2'
_chemical_formula_weight         269.14
_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                 95.744(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0661(2)
_cell_length_b                   16.1843(3)
_cell_length_c                   9.0642(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1469.26(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.217
_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               4101149