LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0435182

data_4100148
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0435182
_journal_year                    2005
_chemical_formula_sum            'C10 H8 Cl2 I2 N2 Pd'
_chemical_formula_weight         587.28
_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                90.787(2)
_cell_angle_beta                 96.369(2)
_cell_angle_gamma                101.532(2)
_cell_formula_units_Z            1
_cell_length_a                   4.1501(6)
_cell_length_b                   8.4147(11)
_cell_length_c                   10.1870(13)
_cell_measurement_temperature    150(2)
_cell_volume                     346.18(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.817
_cod_database_code               4100148
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042657g

data_4100149
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C74 H106 Mg2 N6 O2'
_chemical_formula_sum            'C74 H106 Mg2 N6 O2'
_chemical_formula_weight         1160.27
_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
_cell_angle_beta                 90.642(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4817(6)
_cell_length_b                   13.1962(3)
_cell_length_c                   18.0120(2)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     6769.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.138
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100149
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042657g

data_4100150
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_sum            'C29 H37 N3 Zn'
_chemical_formula_weight         492.99
_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                87.773(7)
_cell_angle_beta                 71.894(6)
_cell_angle_gamma                67.208(6)
_cell_formula_units_Z            4
_cell_length_a                   12.1589(9)
_cell_length_b                   14.8318(9)
_cell_length_c                   16.6799(13)
_cell_measurement_temperature    203(2)
_cell_volume                     2624.4(3)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.248
_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               4100150
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042657g

data_4100151
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C29 H37 Mg1 N3'
_chemical_formula_sum            'C29 H37 Mg N3'
_chemical_formula_weight         451.93
_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                 104.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9588(8)
_cell_length_b                   15.0135(6)
_cell_length_c                   18.2663(6)
_cell_measurement_temperature    173(2)
_cell_volume                     5310.1(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.131
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H37 Mg1 N3'
_cod_database_code               4100151
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042657g

data_4100152
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C31 H41 Mg1 N3'
_chemical_formula_sum            'C31 H41 Mg N3'
_chemical_formula_weight         479.98
_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                 98.530(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2515(2)
_cell_length_b                   13.4228(2)
_cell_length_c                   20.9001(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2844.12(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.121
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H41 Mg1 N3'
_cod_database_code               4100152
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042657g

data_4100153
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C35 H49 Mg1 N3'
_chemical_formula_sum            'C35 H49 Mg N3'
_chemical_formula_weight         536.08
_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                 114.499(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2470(2)
_cell_length_b                   17.1969(4)
_cell_length_c                   15.0233(3)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3114.29(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.143
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C35 H49 Mg1 N3'
_cod_database_code               4100153
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042655w

data_4100154
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042655w
_journal_year                    2005
_chemical_formula_structural     '[C24 H45 B Mn2 N6 O4]2+, 2 (PF6)-, C7 H8'
_chemical_formula_sum            'C31 H53 B F12 Mn2 N6 O4 P2'
_chemical_formula_weight         984.42
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.75(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0188(11)
_cell_length_b                   10.7399(4)
_cell_length_c                   17.5903(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4057.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.612
_refine_ls_R_factor_obs          0.0526
_refine_ls_wR_factor_obs         0.1090
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinic'' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4100154
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042655w

data_4100155
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042655w
_journal_year                    2005
_chemical_formula_moiety         '[C31 H56 B Mn2 N8 O6]2+ , 2 (ClO4)-, H2O'
_chemical_formula_sum            'C31 H58 B Cl2 Mn2 N8 O15'
_chemical_formula_weight         974.44
_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                101.11(2)
_cell_angle_beta                 108.28(2)
_cell_angle_gamma                103.46(2)
_cell_formula_units_Z            2
_cell_length_a                   11.311(2)
_cell_length_b                   12.638(2)
_cell_length_c                   16.855(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2130.9(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.519
_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               4100155
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042655w

data_4100156
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042655w
_journal_year                    2005
_chemical_formula_sum            'C28 H57 Cl2 Mn2 N7 O13'
_chemical_formula_weight         880.59
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0472(6)
_cell_length_b                   12.1525(4)
_cell_length_c                   18.6112(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3855.6(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.517
_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               4100156
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042655w

data_4100157
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042655w
_journal_year                    2005
_chemical_formula_moiety         '[C27 H55 Mn2 N7 O5]2+, 2 (C24 H20 B)-, MeCN'
_chemical_formula_sum            'C77 H98 B2 Mn2 N8 O5'
_chemical_formula_weight         1347.13
_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                73.87(1)
_cell_angle_beta                 84.33(1)
_cell_angle_gamma                65.24(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6006(4)
_cell_length_b                   13.6769(6)
_cell_length_c                   23.4457(8)
_cell_measurement_temperature    100(2)
_cell_volume                     3524.0(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.270
_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               4100157
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051259q

data_4100158
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051259q
_journal_year                    2005
_chemical_formula_sum            'C27 H33 In N4 O8'
_chemical_formula_weight         656.39
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   15.7870(19)
_cell_length_b                   15.7870(19)
_cell_length_c                   51.509(13)
_cell_measurement_temperature    100(2)
_cell_volume                     11118(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.765
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3 c'
_cod_database_code               4100158
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051259q

data_4100159
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051259q
_journal_year                    2005
_chemical_formula_sum            'C121 H139 In6 N21 O60'
_chemical_formula_weight         3536.45
_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                114.216(2)
_cell_angle_beta                 95.441(2)
_cell_angle_gamma                91.595(2)
_cell_formula_units_Z            1
_cell_length_a                   14.4111(13)
_cell_length_b                   16.0466(14)
_cell_length_c                   16.7388(15)
_cell_measurement_temperature    100(2)
_cell_volume                     3504.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.676
_cod_database_code               4100159
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050441o

data_4100160
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050441o
_journal_year                    2005
_chemical_formula_moiety         'C20 H30 O2 Si W'
_chemical_formula_sum            'C20 H30 O2 Si W'
_chemical_formula_weight         514.39
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.1741(5)
_cell_length_b                   17.1741(5)
_cell_length_c                   28.797(1)
_cell_measurement_temperature    173.2
_cell_volume                     8493.8(5)
_exptl_crystal_density_diffrn    1.609
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4100160
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050441o

data_4100161
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050441o
_journal_year                    2005
_chemical_formula_moiety         'C31 H36 O2 Si W '
_chemical_formula_sum            'C31 H36 O2 Si W'
_chemical_formula_weight         652.56
_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                90.000
_cell_angle_beta                 93.601(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.664(3)
_cell_length_b                   18.513(5)
_cell_length_c                   15.988(4)
_cell_measurement_temperature    173.2
_cell_volume                     2854.8(14)
_exptl_crystal_density_diffrn    1.518
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H36 O2 Si W '
_cod_database_code               4100161
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050441o

data_4100162
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050441o
_journal_year                    2005
_chemical_formula_moiety         'C33 H40 O3 Si W '
_chemical_formula_sum            'C33 H40 O3 Si W'
_chemical_formula_weight         696.61
_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                90.000
_cell_angle_beta                 90.762(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.370(3)
_cell_length_b                   10.309(2)
_cell_length_c                   21.300(4)
_cell_measurement_temperature    173.2
_cell_volume                     2935.6(10)
_exptl_crystal_density_diffrn    1.576
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H40 O3 Si W '
_cod_database_code               4100162
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044093m

data_4100163
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044093m
_journal_year                    2005
_chemical_formula_sum            'C31 H44 Cl2 Cu F6 N6 O3 P'
_chemical_formula_weight         828.13
_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                68.477(7)
_cell_angle_beta                 84.072(7)
_cell_angle_gamma                86.267(7)
_cell_formula_units_Z            2
_cell_length_a                   8.396(7)
_cell_length_b                   14.281(11)
_cell_length_c                   16.138(13)
_cell_measurement_temperature    120(2)
_cell_volume                     1790(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.537
_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               4100163
Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex Bearing N-Heterocyclic Carbene Ligands
Yamashita, Makoto; Goto, Kei; Kawashima, Takayuki; Journal of the American Chemical Society 127 (2005) 7294–7295; doi:10.1021/ja051054h

data_4100164
_publ_section_title
;
 Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex
 Bearing N-Heterocyclic Carbene Ligands
;
_journal_coden_ASTM              JACSAT
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7294
_journal_page_last               7295
_journal_paper_doi               10.1021/ja051054h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C107 H110 N4 Pd'
_chemical_formula_weight         1558.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000(17)
_cell_angle_beta                 94.6626(18)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   15.310(5)
_cell_length_b                   19.927(6)
_cell_length_c                   28.867(9)
_cell_measurement_temperature    120(2)
_cell_volume                     8778(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.179
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4100164
Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex Bearing N-Heterocyclic Carbene Ligands
Yamashita, Makoto; Goto, Kei; Kawashima, Takayuki; Journal of the American Chemical Society 127 (2005) 7294–7295; doi:10.1021/ja051054h

data_4100165
_publ_section_title
;
 Fixation of Both O2 and CO2 from Air by a Crystalline Palladium Complex
 Bearing N-Heterocyclic Carbene Ligands
;
_journal_coden_ASTM              JACSAT
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7294
_journal_page_last               7295
_journal_paper_doi               10.1021/ja051054h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C102 H102 Cl2 N4 O4 Pd'
_chemical_formula_weight         1625.18
_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                90.0000(11)
_cell_angle_beta                 125.4099(17)
_cell_angle_gamma                90.0000(11)
_cell_formula_units_Z            4
_cell_length_a                   32.121(15)
_cell_length_b                   13.230(5)
_cell_length_c                   25.781(12)
_cell_measurement_temperature    120(2)
_cell_volume                     8929(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.209
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100165