LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058652g

data_4101220
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058652g
_journal_year                    2006
_chemical_formula_moiety
'3(C18 H36 K N2 O6), 0.735(C2 N2 H8 Ge9 Ni2), 0.265(C2 N2 H8 Ge9 Ni), C2 H8 N2'
_chemical_formula_sum            'C58 H124 Ge9 K3 N10 Ni1.74 O18'
_chemical_formula_weight         2122.14
_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                 96.909(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.254(3)
_cell_length_b                   23.182(4)
_cell_length_c                   21.302(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8458(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.666
_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               4101220
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057165y

data_4101221
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057165y
_journal_year                    2006
_chemical_formula_sum            'C45 H60 Fe N4'
_chemical_formula_weight         712.82
_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                 103.199(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3869(6)
_cell_length_b                   12.6293(4)
_cell_length_c                   17.7726(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4018.0(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.178
_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               4101221
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja057165y

data_4101222
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057165y
_journal_year                    2006
_chemical_formula_moiety         'C42 H54 Fe N4'
_chemical_formula_sum            'C42 H54 Fe N4'
_chemical_formula_weight         670.74
_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                96.056(4)
_cell_angle_beta                 93.086(4)
_cell_angle_gamma                103.537(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5181(8)
_cell_length_b                   12.1422(11)
_cell_length_c                   15.0667(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1854.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.201
_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               4101222
; Journal of the American Chemical Society  (2006) –; doi:

data_4101223
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C25 H25 N O7'
_chemical_formula_sum            'C25 H25 N O7'
_chemical_formula_weight         451.46
_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
_cell_angle_beta                 106.336(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8953(15)
_cell_length_b                   17.475(2)
_cell_length_c                   13.3535(10)
_cell_measurement_temperature    110
_cell_volume                     2215.9(5)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.353
_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               4101223
; Journal of the American Chemical Society  (2006) –; doi:

data_4101224
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C22 H20 Br N O7'
_chemical_formula_sum            'C22 H20 Br N O7'
_chemical_formula_weight         490.30
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8791(15)
_cell_length_b                   16.3859(16)
_cell_length_c                   19.941(2)
_cell_measurement_temperature    110
_cell_volume                     4208.3(8)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.548
_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               4101224
; Journal of the American Chemical Society  (2006) –; doi:

data_4101225
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C25 H24 Br N O7, C D Cl3'
_chemical_formula_sum            'C26 H24 Br Cl3 D N O7'
_chemical_formula_weight         650.72
_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                 98.747(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9649(11)
_cell_length_b                   16.527(3)
_cell_length_c                   20.980(4)
_cell_measurement_temperature    110
_cell_volume                     2729.6(8)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.584
_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        'C26 H24 Br Cl3 D1 N O7'
_cod_database_code               4101225
Photo-induced magnetization with a high magnetic ordering temperature and a large coercive field in a cyano-bridged cobalt-tungstate bimetal assembly
Ohkoshi Shin-ichi; Satoru Ikeda; Toshiya Hozumi; Toshinori Kashiwagi; Kazuhito Hashimoto; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060510e

data_4101226
_publ_section_title
;
Photo-induced magnetization with a high magnetic ordering temperature and
 a large coercive field in a cyano-bridged cobalt-tungstate bimetal assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060510e
_journal_year                    2006
_chemical_formula_moiety         'C32 H28 Co3 N24 O6 W2 '
_chemical_formula_sum            'C32 H28 Co3 N24 O6 W2'
_chemical_formula_weight         1389.23
_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                90.0000
_cell_angle_beta                 91.121(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.179(2)
_cell_length_b                   14.634(5)
_cell_length_c                   22.134(7)
_cell_measurement_temperature    296.1
_cell_volume                     2324.9(13)
_exptl_crystal_density_diffrn    1.984
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H28 Co3 N24 O6 W2 '
_cod_database_code               4101226
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060502y

data_4101227
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060502y
_journal_year                    2006
_chemical_formula_sum            'C104 H116 B K N4 O6'
_chemical_formula_weight         1567.92
_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                 100.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3846(16)
_cell_length_b                   20.739(2)
_cell_length_c                   30.895(4)
_cell_measurement_temperature    100(2)
_cell_volume                     9057.0(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101227
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060846o

data_4101228
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060846o
_journal_year                    2006
_chemical_formula_moiety         'C19 H24 N3 O6'
_chemical_formula_sum            'C19 H24 N3 O6'
_chemical_formula_weight         390.41
_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                 107.796(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8108(15)
_cell_length_b                   14.658(3)
_cell_length_c                   9.791(2)
_cell_measurement_temperature    130(2)
_cell_volume                     930.6(3)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.393
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4101228
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060886s

data_4101229
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060886s
_journal_year                    2006
_chemical_formula_sum            'H1262 K43 Mo214 Na11 O1404 S12 V34'
_chemical_formula_weight         48318.13
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.549(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   46.324(5)
_cell_length_b                   42.268(4)
_cell_length_c                   41.896(4)
_cell_measurement_temperature    173(2)
_cell_volume                     75763(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.118
_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/m'
_cod_database_code               4101229
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060877j

data_4101230
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060877j
_journal_year                    2006
_chemical_formula_moiety         'C18 H26 O4'
_chemical_formula_sum            'C18 H26 O4'
_chemical_formula_weight         306.39
_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                92.7100(18)
_cell_angle_beta                 108.6580(18)
_cell_angle_gamma                114.1780(13)
_cell_formula_units_Z            2
_cell_length_a                   9.1533(3)
_cell_length_b                   10.3494(3)
_cell_length_c                   10.6030(3)
_cell_measurement_temperature    150(1)
_cell_volume                     849.49(4)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.198
_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               4101230
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja060877j

data_4101231
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060877j
_journal_year                    2006
_chemical_formula_moiety         'C19 H21 N O4'
_chemical_formula_sum            'C19 H21 N O4'
_chemical_formula_weight         327.37
_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                94.542(8)
_cell_angle_beta                 93.456(7)
_cell_angle_gamma                90.805(6)
_cell_formula_units_Z            2
_cell_length_a                   6.3238(9)
_cell_length_b                   7.4780(10)
_cell_length_c                   17.941(2)
_cell_measurement_temperature    150(1)
_cell_volume                     844.1(2)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.288
_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               4101231
; Journal of the American Chemical Society  (2006) –; doi:

data_4101232
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C46 H82 O2 Ni2 P2'
_chemical_formula_sum            'C46 H82 Ni2 O2 P2'
_chemical_formula_weight         846.50
_space_group_IT_number           2
_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                72.591(8)
_cell_angle_beta                 89.716(8)
_cell_angle_gamma                81.637(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0475(2)
_cell_length_b                   12.3317(7)
_cell_length_c                   20.1691(5)
_cell_measurement_temperature    273.2
_cell_volume                     2357.2(2)
_exptl_crystal_density_diffrn    1.193
_cod_original_formula_sum        'C46 H82 O2 Ni2 P2'
_cod_database_code               4101232
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058107f

data_4101233
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058107f
_journal_year                    2006
_chemical_formula_sum            'C23 H37 Mo P3'
_chemical_formula_weight         502.38
_chemical_name_common            (anthracene)Mo(PMe3)3
_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                 94.1160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5584(7)
_cell_length_b                   16.3202(13)
_cell_length_c                   16.2667(13)
_cell_measurement_temperature    243(2)
_cell_volume                     2531.0(3)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.318
_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               4101233
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058107f

data_4101234
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058107f
_journal_year                    2006
_chemical_formula_sum            'C19 H35 Mo P3'
_chemical_formula_weight         452.32
_chemical_name_common            (NpH)Mo(PMe3)3
_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                   16.0464(19)
_cell_length_b                   9.5126(12)
_cell_length_c                   29.522(4)
_cell_measurement_temperature    243(2)
_cell_volume                     4506.3(10)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.333
_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               4101234
Overgaard, Jacob; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja058490o

data_4101235
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058490o
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H15 Cl1 O4'
_chemical_formula_sum            'C15 H15 Cl O4'
_chemical_formula_weight         294.72
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   7.0168(2)
_cell_length_b                   8.4454(2)
_cell_length_c                   24.1473(6)
_cell_measurement_temperature    150(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1430.96(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.368
_cod_database_code               4101235
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja0603204

data_4101236
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0603204
_journal_year                    2006
_chemical_formula_sum            'C20 H14 O4'
_chemical_formula_weight         318.31
_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                 117.055(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.038(2)
_cell_length_b                   4.3526(10)
_cell_length_c                   14.864(2)
_cell_measurement_temperature    295(2)
_cell_volume                     808.8(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.307
_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               4101236