LMucko/crystallography-open-database huggingface dataset:
Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction, and Evidence for the Generation of Ethene Polymerization Catalysts by Li^+^ Cation Activation
Kleigrewe, Nina; Steffen, Winfried; Blömker, Tobias; Kehr, Gerald; Fröhlich, Roland; Wibbeling, Birgit; Erker, Gerhard; Wasilke, Julia-Christina; Wu, Guang; Bazan, Guillermo C.; Journal of the American Chemical Society 127 (2005) 13955–13968; doi:10.1021/ja052129k

data_4100284
_publ_section_title
;
 Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction,
 and Evidence for the Generation of Ethene Polymerization Catalysts by
 Li^+^ Cation Activation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13955
_journal_page_last               13968
_journal_paper_doi               10.1021/ja052129k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C39 H55 Cl2 Co N3 O3.5'
_chemical_formula_weight         751.69
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.520(3)
_cell_length_b                   11.5844(10)
_cell_length_c                   18.7071(16)
_cell_measurement_temperature    117(1)
_cell_volume                     7697.6(11)
_diffrn_ambient_temperature      117(1)
_exptl_crystal_density_diffrn    1.297
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_formula_sum        'C39 H55 Cl2 Co N3 O3.50'
_cod_database_code               4100284
Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction, and Evidence for the Generation of Ethene Polymerization Catalysts by Li^+^ Cation Activation
Kleigrewe, Nina; Steffen, Winfried; Blömker, Tobias; Kehr, Gerald; Fröhlich, Roland; Wibbeling, Birgit; Erker, Gerhard; Wasilke, Julia-Christina; Wu, Guang; Bazan, Guillermo C.; Journal of the American Chemical Society 127 (2005) 13955–13968; doi:10.1021/ja052129k

data_4100285
_publ_section_title
;
 Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction,
 and Evidence for the Generation of Ethene Polymerization Catalysts by
 Li^+^ Cation Activation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13955
_journal_page_last               13968
_journal_paper_doi               10.1021/ja052129k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C34 H46 Co N3 O2'
_chemical_formula_weight         587.67
_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                 105.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7149(9)
_cell_length_b                   13.5659(10)
_cell_length_c                   20.8201(16)
_cell_measurement_temperature    117(1)
_cell_volume                     3192.6(4)
_diffrn_ambient_temperature      117(1)
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100285
Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction, and Evidence for the Generation of Ethene Polymerization Catalysts by Li^+^ Cation Activation
Kleigrewe, Nina; Steffen, Winfried; Blömker, Tobias; Kehr, Gerald; Fröhlich, Roland; Wibbeling, Birgit; Erker, Gerhard; Wasilke, Julia-Christina; Wu, Guang; Bazan, Guillermo C.; Journal of the American Chemical Society 127 (2005) 13955–13968; doi:10.1021/ja052129k

data_4100286
_publ_section_title
;
 Chelate Bis(imino)pyridine Cobalt Complexes: Synthesis, Reduction,
 and Evidence for the Generation of Ethene Polymerization Catalysts by
 Li^+^ Cation Activation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13955
_journal_page_last               13968
_journal_paper_doi               10.1021/ja052129k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C52 H46 B Co F15 N3 O2'
_chemical_formula_weight         1099.66
_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                 96.3120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2816(7)
_cell_length_b                   13.9935(5)
_cell_length_c                   18.7573(7)
_cell_measurement_temperature    117(1)
_cell_volume                     4769.5(3)
_diffrn_ambient_temperature      117(1)
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100286
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = –CH~3~, –C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100287
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C24 H60 O19 V6'
_chemical_formula_weight         958.36
_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                 106.408(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.338(4)
_cell_length_b                   17.760(8)
_cell_length_c                   11.002(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1937.7(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.643
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100287
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = ‒CH~3~, ‒C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100288
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C24 H60 O19 V6'
_chemical_formula_weight         958.36
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.5332(15)
_cell_length_b                   17.5332(15)
_cell_length_c                   11.224(2)
_cell_measurement_temperature    295(2)
_cell_volume                     2988.2(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.598
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_H-M      'R -3m'
_cod_database_code               4100288
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = ‒CH~3~, ‒C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100289
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C24 H60 Cl6 O19 Sb V6'
_chemical_formula_weight         1292.81
_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                88.751(4)
_cell_angle_beta                 86.169(4)
_cell_angle_gamma                88.269(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4567(17)
_cell_length_b                   10.5469(17)
_cell_length_c                   10.6194(17)
_cell_measurement_temperature    173(2)
_cell_volume                     1167.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.838
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4100289
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = ‒CH~3~, ‒C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100290
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C26 H64 Cl16 O19 Sb2 V6'
_chemical_formula_weight         1797.11
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.445(3)
_cell_angle_beta                 102.351(4)
_cell_angle_gamma                93.771(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1503(19)
_cell_length_b                   11.584(2)
_cell_length_c                   12.829(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1509.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.977
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4100290
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = ‒CH~3~, ‒C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100291
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C12 H36 O19 V6'
_chemical_formula_weight         790.05
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8343(12)
_cell_length_b                   10.0830(6)
_cell_length_c                   13.5064(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2837.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.850
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4100291
Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters [V~6~O~7~(OR)~12~]^n+^(R = ‒CH~3~, ‒C~2~H~5~): Structural, Cyclovoltammetric and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
Daniel, Charles; Hartl, Hans; Journal of the American Chemical Society 127 (2005) 13978–13987; doi:10.1021/ja052902b

data_4100292
_publ_section_title
;
 Neutral and Cationic V^IV^/V^V^ Mixed-Valence Alkoxo-polyoxovanadium Clusters
 [V~6~O~7~(OR)~12~]^n+^(R = --CH~3~, --C~2~H~5~): Structural, Cyclovoltammetric
 and IR-Spectroscopic Investigations on Mixed Valency in a Hexanuclear Core
;
_journal_coden_ASTM              JACSAT
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13978
_journal_page_last               13987
_journal_paper_doi               10.1021/ja052902b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C12 H36 Cl6 O19 Sb V6'
_chemical_formula_weight         1124.53
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   13.943(4)
_cell_length_b                   13.943(4)
_cell_length_c                   16.773(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2823.8(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.984
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C12 H36 Cl6 O19 Sb1 V6'
_cod_database_code               4100292
; Journal of the American Chemical Society  (2005) –; doi:

data_4100293
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C60 H58 P4 Ru'
_chemical_formula_sum            'C60 H58 P4 Ru'
_chemical_formula_weight         1004.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   15.867(3)
_cell_length_c                   16.467(3)
_cell_measurement_temperature    253(2)
_cell_volume                     2683.0(9)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100293
; Journal of the American Chemical Society  (2005) –; doi:

data_4100294
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C32 H52 N2 P4 Ru'
_chemical_formula_sum            'C32 H52 N2 P4 Ru'
_chemical_formula_weight         689.71
_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                 99.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.235(2)
_cell_length_b                   11.677(2)
_cell_length_c                   14.976(3)
_cell_measurement_temperature    253(2)
_cell_volume                     1762.8(6)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.299
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100294
; Journal of the American Chemical Society  (2005) –; doi:

data_4100295
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C40 H50 P4 Ru'
_chemical_formula_sum            'C40 H50 P4 Ru'
_chemical_formula_weight         755.75
_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                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.283(3)
_cell_length_b                   12.833(3)
_cell_length_c                   22.746(5)
_cell_measurement_temperature    301(2)
_cell_volume                     3877.3(15)
_diffrn_ambient_temperature      301(2)
_exptl_crystal_density_diffrn    1.295
_cod_database_code               4100295
Heterometallic Chalcogenido Clusters Containing Lanthanides and Main Group Metals: Emissive Precursors to Ternary Solid-State Compounds
Anna Kornienko; Santanu Banerjee; G. Ajith Kumar; Richard E. Riman; Thomas J. Emge; John G. Brennan; Journal of the American Chemical Society 127 (2005) 14008–14014; doi:10.1021/ja0534708

data_4100296
_publ_section_title
;
Heterometallic Chalcogenido Clusters Containing Lanthanides and Main Group
Metals: Emissive Precursors to Ternary Solid-State Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14008
_journal_page_last               14014
_journal_paper_doi               10.1021/ja0534708
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C64 H60 Er4 Hg2 N8 Se10'
_chemical_formula_weight         2801.02
_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                 111.879(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9478(6)
_cell_length_b                   17.5133(9)
_cell_length_c                   16.9599(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3568.8(3)
_exptl_crystal_density_diffrn    2.607
_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               4100296