LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054503m

data_4100439
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054503m
_journal_year                    2005
_chemical_formula_sum            'C18 H15 Br O5'
_chemical_formula_weight         391.21
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0429(7)
_cell_length_b                   9.7890(13)
_cell_length_c                   33.327(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1645.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.579
_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               4100439
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054503m

data_4100440
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054503m
_journal_year                    2005
_chemical_formula_sum            'C15.5 H19 Cl O5'
_chemical_formula_weight         320.76
_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                 94.742(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.743(2)
_cell_length_b                   8.1468(15)
_cell_length_c                   16.040(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1529.3(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.393
_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_original_formula_sum        'C15.50 H19 Cl O5'
_cod_database_code               4100440
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja054503m

data_4100441
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054503m
_journal_year                    2005
_chemical_formula_sum            'C11 H12 O4'
_chemical_formula_weight         208.21
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.069(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4579(15)
_cell_length_b                   18.473(6)
_cell_length_c                   9.635(3)
_cell_measurement_temperature    193(2)
_cell_volume                     942.3(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.468
_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 c'
_cod_database_code               4100441
; Journal of the American Chemical Society  (2005) –; doi:

data_4100442
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H30 N2 O3'
_chemical_formula_weight         466.56
_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                 102.645(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6660(16)
_cell_length_b                   14.2237(15)
_cell_length_c                   11.4188(12)
_cell_measurement_temperature    223(2)
_cell_volume                     2482.7(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.248
_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               4100442
; Journal of the American Chemical Society  (2005) –; doi:

data_4100443
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H28 N4 O6 Pd2'
_chemical_formula_weight         753.36
_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                 110.888(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7191(7)
_cell_length_b                   15.8526(7)
_cell_length_c                   12.4020(6)
_cell_measurement_temperature    218(2)
_cell_volume                     2887.3(2)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.733
_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               4100443
; Journal of the American Chemical Society  (2005) –; doi:

data_4100444
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C147.5 H185.5 Cl34.5 F18 N3 O30 P3'
_chemical_formula_weight         4138.42
_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                104.281(2)
_cell_angle_beta                 94.969(2)
_cell_angle_gamma                101.353(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9833(15)
_cell_length_b                   27.405(3)
_cell_length_c                   27.411(3)
_cell_measurement_temperature    294(2)
_cell_volume                     9878.8(18)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.391
_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        'C147.50 H185.50 Cl34.50 F18 N3 O30 P3'
_cod_database_code               4100444
; Journal of the American Chemical Society  (2005) –; doi:

data_4100445
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C25 H22'
_chemical_formula_weight         322.43
_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                 101.985(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3817(15)
_cell_length_b                   20.576(3)
_cell_length_c                   8.7912(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1837.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.166
_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               4100445
; Journal of the American Chemical Society  (2005) –; doi:

data_4100446
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H24'
_chemical_formula_weight         384.49
_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                 99.602(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4641(13)
_cell_length_b                   11.2411(11)
_cell_length_c                   14.4956(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2163.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.181
_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               4100446
; Journal of the American Chemical Society  (2005) –; doi:

data_4100447
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C56 H45 O2 P3 Ru'
_chemical_formula_sum            'C56 H45 O2 P3 Ru'
_chemical_formula_weight         943.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 108.256(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7703(15)
_cell_length_b                   11.8068(9)
_cell_length_c                   21.5849(15)
_cell_measurement_temperature    180(2)
_cell_volume                     4542.8(6)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.380
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100447
Instant base-promoted" generation of Roper's type Ru(0) complexes...
Guy Lavigne et al.; Journal of the American Chemical Society  (2005) –; doi:

data_4100448
_publ_section_title
;
Instant base-promoted" generation of Roper's type Ru(0) complexes...
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C41 H39 O2 P3 Ru, C2 H3 N'
_chemical_formula_sum            'C43 H42 N O2 P3 Ru'
_chemical_formula_weight         798.76
_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                83.334(13)
_cell_angle_beta                 65.932(12)
_cell_angle_gamma                66.290(11)
_cell_formula_units_Z            2
_cell_length_a                   12.3290(13)
_cell_length_b                   12.7310(14)
_cell_length_c                   14.5591(16)
_cell_measurement_temperature    180
_cell_measurement_wavelength     0.71073
_cell_volume                     1907.3(4)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.391
_cod_database_code               4100448
Lavigne, G.; Journal of the American Chemical Society  (2005) –; doi:

data_4100449
_journal_name_full  'Journal of the American Chemical Society'
_journal_year       2005
_chemical_formula_moiety                'C48 H45 N2 O2 P3 Ru'
_chemical_formula_sum                   'C48 H45 N2 O2 P3 Ru'
_chemical_formula_weight                875.84
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 21/n'
_space_group_name_Hall                  '-P 2yn'
_space_group_IT_number                  14
_cell_length_a                          13.6063(15)
_cell_length_b                          15.7331(10)
_cell_length_c                          19.9643(18)
_cell_angle_alpha                       90
_cell_angle_beta                        102.340(12)
_cell_angle_gamma                       90
_cell_volume                            4175.0(7)
_cell_formula_units_Z                   4
_cell_measurement_temperature           180(2)
_exptl_crystal_density_diffrn           1.393
_diffrn_ambient_temperature             180(2)
_cod_database_code 4100449
Lavigne, G.; Journal of the American Chemical Society  (2005) –; doi:

data_4100450
_journal_name_full  'Journal of the American Chemical Society'
_journal_year       2005
_chemical_formula_moiety      'C43 H40 O2 P2 Ru Si, C4 H8 O'
_chemical_formula_sum         'C47 H48 O3 P2 Ru Si'
_chemical_formula_weight                851.95
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'C 2/c'
_space_group_name_Hall                  '-C 2yc '
_space_group_IT_number                  15
_cell_length_a                          38.406(2)
_cell_length_b                          10.1745(6)
_cell_length_c                          23.4954(11)
_cell_angle_alpha                       90
_cell_angle_beta                        107.838(5)
_cell_angle_gamma                       90
_cell_volume                            8739.8(8)
_cell_formula_units_Z                   8
_cell_measurement_temperature           180(2)
_exptl_crystal_density_diffrn           1.295
_diffrn_ambient_temperature             180(2)
_cod_database_code 4100450
Palladium-Catalyzed Intramolecular Diamination of Unfunctionalized Alkenes
Streuff, Jan; Hövelmann, Claas H.; Nieger, Martin; Muniz, Kilian; Journal of the American Chemical Society  (2005) –; doi:

data_4100451
_publ_section_title
;
Palladium-Catalyzed Intramolecular Diamination of Unfunctionalized Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C17 H16 N2 O3 S - 0.5 CH2Cl2'
_chemical_formula_sum            'C17.5 H17 Cl N2 O3 S'
_chemical_formula_weight         370.84
_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                96.432(3)
_cell_angle_beta                 95.564(4)
_cell_angle_gamma                103.692(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9460(3)
_cell_length_b                   11.5541(7)
_cell_length_c                   12.6351(9)
_cell_measurement_temperature    123(2)
_cell_volume                     831.18(9)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.482
_cod_original_formula_sum        'C17.50 H17 Cl N2 O3 S'
_cod_database_code               4100451
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja052862b

data_4100452
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052862b
_journal_year                    2005
_chemical_formula_sum            'C22.5 H42 Cl N2 O P Ru'
_chemical_formula_weight         524.07
_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                 116.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.672(6)
_cell_length_b                   10.770(2)
_cell_length_c                   15.855(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5006.2(16)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.391
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22.50 H42 Cl N2 O P Ru'
_cod_database_code               4100452
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100453
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Fe S2'
_chemical_formula_weight         1083.49
_chemical_name_common            Ar*2Fe
_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                70.113(2)
_cell_angle_beta                 75.377(2)
_cell_angle_gamma                80.004(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3337(5)
_cell_length_b                   11.6537(6)
_cell_length_c                   14.5004(7)
_cell_measurement_temperature    90(2)
_cell_volume                     1581.50(14)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.138
_cod_database_code               4100453
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100454
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Mn S2'
_chemical_formula_weight         1082.56
_chemical_name_common            (Bert*S)2Mn
_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                69.444(11)
_cell_angle_beta                 75.886(11)
_cell_angle_gamma                80.284(12)
_cell_formula_units_Z            1
_cell_length_a                   10.3845(15)
_cell_length_b                   11.6674(17)
_cell_length_c                   14.568(2)
_cell_measurement_temperature    130(2)
_cell_volume                     1596.0(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.126
_cod_database_code               4100454
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100455
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Cr S2'
_chemical_formula_weight         1079.62
_chemical_name_common            (Ar*S)2Cr
_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                72.834(5)
_cell_angle_beta                 83.944(4)
_cell_angle_gamma                78.820(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3800(15)
_cell_length_b                   11.5353(17)
_cell_length_c                   14.359(2)
_cell_measurement_temperature    90(2)
_cell_volume                     1609.4(4)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.114
_cod_database_code               4100455
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100456
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 S2 Zn'
_chemical_formula_weight         1092.99
_chemical_name_common            (Ar*S)~2~Zn
_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                70.942(7)
_cell_angle_beta                 83.534(8)
_cell_angle_gamma                80.246(8)
_cell_formula_units_Z            1
_cell_length_a                   10.212(4)
_cell_length_b                   11.828(5)
_cell_length_c                   14.540(6)
_cell_measurement_temperature    90(2)
_cell_volume                     1632.8(12)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.112
_cod_database_code               4100456
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042958q

data_4100457
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Co S2'
_chemical_formula_weight         1086.55
_chemical_name_common            (Bert*S2)Co
_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                103.453(6)
_cell_angle_beta                 106.382(11)
_cell_angle_gamma                99.023(6)
_cell_formula_units_Z            2
_cell_length_a                   11.665(3)
_cell_length_b                   16.711(3)
_cell_length_c                   18.263(4)
_cell_measurement_temperature    91(2)
_cell_volume                     3226.0(12)
_diffrn_ambient_temperature      91(2)
_exptl_crystal_density_diffrn    1.119
_cod_database_code               4100457