LMucko/crystallography-open-database huggingface dataset:
Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
Masaaki Okazaki; Takeo Ohtani; Hiroshi Ogino; Journal of the American Chemical Society 126 (2004) 4104–4105; doi:10.1021/ja049720m

data_4062739
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Tohoku University,
Sendai 980-8578, Japan
;
_publ_contact_author_email       mokazaki@mail.tains.tohoku.ac.jp
_publ_contact_author_fax         '81-22-217-6543 '
_publ_contact_author_name        'Dr. Masaaki Okazaki'
_publ_contact_author_phone       81-22-217-6541
_publ_section_title
;
Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond
on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4104
_journal_page_last               4105
_journal_paper_doi               10.1021/ja049720m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C28 H30 F12 Fe4 O2 P2'
_chemical_formula_weight         911.86
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.903(8)
_cell_length_b                   10.168(2)
_cell_length_c                   20.654(10)
_cell_measurement_temperature    293.2
_cell_volume                     3129(4)
_exptl_crystal_density_diffrn    1.935
_cod_original_formula_sum        'C28 H30 F12 Fe4 O2 P2 '
_cod_database_code               4062739
Masaaki Okazaki; Organometallics  (2004) –; doi:10.1021/om049606c

data_4062740
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049606c
_journal_year                    2004
_chemical_formula_sum            'C28 H31 F6 Fe4 O P'
_chemical_formula_weight         751.90
_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                 91.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.908(5)
_cell_length_b                   18.272(6)
_cell_length_c                   13.996(4)
_cell_measurement_temperature    293.2
_cell_volume                     2789(1)
_exptl_crystal_density_diffrn    1.791
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062740
Masaaki Okazaki; Organometallics  (2004) –; doi:10.1021/om049606c

data_4062741
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049606c
_journal_year                    2004
_chemical_formula_sum            'C60 H44 B F24 Fe4'
_chemical_formula_weight         1455.17
_space_group_IT_number           19
_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                   19.4022(7)
_cell_length_b                   19.4494(9)
_cell_length_c                   15.0123(7)
_cell_measurement_temperature    150.2
_cell_volume                     5665.0(4)
_exptl_crystal_density_diffrn    1.706
_cod_database_code               4062741
Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
Masaaki Okazaki; Takeo Ohtani; Hiroshi Ogino; Journal of the American Chemical Society 126 (2004) 4104–4105; doi:10.1021/ja049720m

data_4062742
_publ_contact_author_address
;
Department of Chemistry, Graduate School of Science, Tohoku University,
Sendai 980-8578, Japan.
;
_publ_contact_author_email       mokazaki@mail.tains.tohoku.ac.jp
_publ_contact_author_fax         '81-22-217-6543 '
_publ_contact_author_name        'Dr. Masaaki Okazaki'
_publ_contact_author_phone       '81-22-217-6541 '
_publ_section_title
;
Reversible Cleavage and Recombination of an Acetylenic Carbon-Carbon Bond
on a Tetrairon Cluster Coupled with a Two-Electron Redox Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4104
_journal_page_last               4105
_journal_paper_doi               10.1021/ja049720m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C56 H60 Fe8 O4'
_chemical_formula_weight         1243.86
_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                 98.174(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.353(1)
_cell_length_b                   15.634(1)
_cell_length_c                   32.792(4)
_cell_measurement_temperature    150.2
_cell_volume                     4746.0(8)
_exptl_crystal_density_diffrn    1.741
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062742
; Organometallics  (2004) –; doi:10.1021/om049610o

data_4062743
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049610o
_journal_year                    2004
_chemical_formula_sum            'C14 H16 Cl2 Zr'
_chemical_formula_weight         346.39
_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                   11.2620(10)
_cell_length_b                   13.8760(10)
_cell_length_c                   9.0540(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1414.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.626
_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               4062743
; Organometallics  (2004) –; doi:10.1021/om049610o

data_4062744
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049610o
_journal_year                    2004
_chemical_formula_sum            'C16 H20 Cl2 Zr'
_chemical_formula_weight         374.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.407(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5740(6)
_cell_length_b                   8.8569(3)
_cell_length_c                   20.5210(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3193.15(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.558
_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               4062744
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062745
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C13 H21 I N2 O2 Pd'
_chemical_formula_weight         470.62
_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                   16.668(3)
_cell_length_b                   11.628(2)
_cell_length_c                   8.163(2)
_cell_measurement_temperature    133(2)
_cell_volume                     1582.2(6)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.976
_cod_database_code               4062745
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062746
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C33 H41 I N2 O6 Pd'
_chemical_formula_weight         794.98
_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                90.00
_cell_angle_beta                 100.165(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6384(8)
_cell_length_b                   11.5749(8)
_cell_length_c                   28.797(2)
_cell_measurement_temperature    133(2)
_cell_volume                     3490.3(4)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.513
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062746
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062747
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C24 H21 I N2 O6 Pd'
_chemical_formula_weight         666.73
_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                 106.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8237(10)
_cell_length_b                   16.5736(16)
_cell_length_c                   13.7012(12)
_cell_measurement_temperature    143(2)
_cell_volume                     2355.2(4)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.880
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062747
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062748
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C25 H25 F3 N2 O4 Pd S'
_chemical_formula_weight         612.93
_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                90.00
_cell_angle_beta                 102.305(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5008(11)
_cell_length_b                   13.6806(14)
_cell_length_c                   18.779(2)
_cell_measurement_temperature    133(2)
_cell_volume                     2384.7(4)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.707
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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               4062748
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062749
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C33 H41 F3 N2 O4 Pd S'
_chemical_formula_weight         725.14
_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                   11.7088(11)
_cell_length_b                   12.1654(12)
_cell_length_c                   23.021(2)
_cell_measurement_temperature    133(2)
_cell_volume                     3279.1(5)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.469
_cod_database_code               4062749
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062750
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C29 H30 F3 N3 O4 Pd S'
_chemical_formula_weight         680.02
_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                81.083(4)
_cell_angle_beta                 74.117(4)
_cell_angle_gamma                78.518(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3850(12)
_cell_length_b                   11.3773(12)
_cell_length_c                   12.8852(14)
_cell_measurement_temperature    133(2)
_cell_volume                     1426.8(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.583
_cod_database_code               4062750
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062751
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C45 H50 F3 N3 O5 Pd S'
_chemical_formula_weight         908.34
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.0575(14)
_cell_length_b                   31.0575(14)
_cell_length_c                   18.4842(12)
_cell_measurement_temperature    133(2)
_cell_volume                     17829.3(16)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.354
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062751
; Organometallics  (2004) –; doi:10.1021/om0496131

data_4062752
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C42 H39 F3 N4 O3 Pd S'
_chemical_formula_weight         843.23
_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                99.618(4)
_cell_angle_beta                 100.527(4)
_cell_angle_gamma                108.472(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7242(6)
_cell_length_b                   11.7090(6)
_cell_length_c                   19.0607(12)
_cell_measurement_temperature    133(2)
_cell_volume                     1964.0(2)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.426
_cod_database_code               4062752
; Organometallics  (2004) –; doi:10.1021/om049616d

data_4062753
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049616d
_journal_year                    2004
_chemical_formula_moiety         'C26 H29 Cl F6 O2 P2 Ru'
_chemical_formula_sum            'C26 H29 Cl F6 O2 P2 Ru'
_chemical_formula_weight         685.97
_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                 101.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.992(5)
_cell_length_b                   17.793(6)
_cell_length_c                   14.320(4)
_cell_measurement_temperature    198.2
_cell_volume                     2747(1)
_diffrn_ambient_temperature      198.2
_exptl_crystal_density_diffrn    1.658
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H29 Cl F6 O2 P2 Ru '
_cod_database_code               4062753
Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 30. Synthetic and Structural Studies on Oxide Ion Encapsulating Tetralanthanide Tetrahedra Surrounded by "Carbons Apart" C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)
Wang, Jianhui; Li, Shoujian; Zheng, Chong; Li, Ang; Hosmane, Narayan S.; Maguire, John A.; Roesky, Herbert W.; Cummins, Christopher C.; Kaim, Wolfgang; Organometallics 23 (2004) 4621–4629; doi:10.1021/om0496176

data_4062754
_publ_section_title
;
 Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes.
 30. Synthetic and Structural Studies on Oxide Ion Encapsulating
 Tetralanthanide Tetrahedra Surrounded by "Carbons Apart"
 C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4621
_journal_page_last               4629
_journal_paper_doi               10.1021/om0496176
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C48 H120 B16 Cl2 Nd4 O5 Si8'
_chemical_formula_weight         1822.98
_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                90.000(5)
_cell_angle_beta                 104.338(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.748(5)
_cell_length_b                   18.632(5)
_cell_length_c                   22.798(5)
_cell_measurement_temperature    203(2)
_cell_volume                     9774(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.239
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-24
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062754
Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 30. Synthetic and Structural Studies on Oxide Ion Encapsulating Tetralanthanide Tetrahedra Surrounded by "Carbons Apart" C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)
Wang, Jianhui; Li, Shoujian; Zheng, Chong; Li, Ang; Hosmane, Narayan S.; Maguire, John A.; Roesky, Herbert W.; Cummins, Christopher C.; Kaim, Wolfgang; Organometallics 23 (2004) 4621–4629; doi:10.1021/om0496176

data_4062755
_publ_section_title
;
 Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes.
 30. Synthetic and Structural Studies on Oxide Ion Encapsulating
 Tetralanthanide Tetrahedra Surrounded by "Carbons Apart"
 C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4621
_journal_page_last               4629
_journal_paper_doi               10.1021/om0496176
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C48 H120 B16 Cl2 O5 Si8 Tb4'
_chemical_formula_weight         1881.70
_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                90.000(5)
_cell_angle_beta                 104.092(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.577(5)
_cell_length_b                   18.513(5)
_cell_length_c                   22.602(5)
_cell_measurement_temperature    203(2)
_cell_volume                     9568(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.306
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-24
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062755