LMucko/crystallography-open-database huggingface dataset:
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061271
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C39 H65 F12 Ir N2 O3.5 P2'
_chemical_formula_weight         1100.07
_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                 105.500(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.181(8)
_cell_length_b                   19.728(7)
_cell_length_c                   21.614(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9114(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.603
_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        'C39 H65 F12 Ir N2 O3.50 P2'
_cod_database_code               4061271
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061272
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C25 H41 F12 Ir O3 P2'
_chemical_formula_weight         871.72
_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                 91.7441(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9000(8)
_cell_length_b                   12.8523(12)
_cell_length_c                   27.710(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3168.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.828
_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               4061272
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061273
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C24 H39 F12 Ir O2 P2'
_chemical_formula_weight         841.69
_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                65.715(2)
_cell_angle_beta                 75.941(2)
_cell_angle_gamma                65.218(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8560(9)
_cell_length_b                   9.3124(9)
_cell_length_c                   11.1189(11)
_cell_measurement_temperature    173(2)
_cell_volume                     756.11(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.849
_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               4061273
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061274
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C25 H39 F12 Ir O3 P2'
_chemical_formula_weight         869.70
_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                72.223(2)
_cell_angle_beta                 89.903(2)
_cell_angle_gamma                73.369(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9034(8)
_cell_length_b                   11.1101(9)
_cell_length_c                   15.6891(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1568.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.842
_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               4061274
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061275
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C40 H60 F24 Ir2 O10 P4'
_chemical_formula_weight         1665.16
_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                 98.374(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.111(4)
_cell_length_b                   12.496(4)
_cell_length_c                   15.398(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2876.5(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.923
_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               4061275
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061276
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C16 H27 O2 P'
_chemical_formula_weight         282.35
_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                96.420(2)
_cell_angle_beta                 102.508(2)
_cell_angle_gamma                104.220(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1314(7)
_cell_length_b                   14.1976(12)
_cell_length_c                   15.3965(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1656.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.132
_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               4061276
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061277
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C36 H60 Ir O4 P2'
_chemical_formula_weight         810.98
_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                 97.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3338(11)
_cell_length_b                   21.523(2)
_cell_length_c                   14.1769(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3732.6(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.443
_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               4061277
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061278
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C30 H49 Ir O4 P2'
_chemical_formula_weight         727.83
_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                78.0812(16)
_cell_angle_beta                 88.8327(17)
_cell_angle_gamma                69.7442(15)
_cell_formula_units_Z            1
_cell_length_a                   8.1966(8)
_cell_length_b                   8.6598(9)
_cell_length_c                   12.0745(12)
_cell_measurement_temperature    293(2)
_cell_volume                     785.50(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.539
_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               4061278
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061279
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C30 H47 Cl Ir O4 P2'
_chemical_formula_weight         761.27
_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                 94.735(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7988(11)
_cell_length_b                   12.3642(14)
_cell_length_c                   26.219(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3165.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.597
_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               4061279
Rare Organometallic Complex of Divalent, Four-Coordinate Iridium: Synthesis, Structural Characterization, and First Insights into Reactivity
Ionkin, Alex S.; Marshall, William J.; Organometallics 23 (2004) 6031–6041; doi:10.1021/om049444k

data_4061280
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C18 H29 Ir0.5 O3 P'
_chemical_formula_weight         420.48
_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                 100.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0060(10)
_cell_length_b                   12.0664(13)
_cell_length_c                   17.0127(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1817.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.536
_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        'C18 H29 Ir0.50 O3 P'
_cod_database_code               4061280
Syntheses and Single Crystal X-Ray Diffraction Studies of Acyclic and Macrocyclic Aza-dithiolate (NS~2~) Complexes of (Arene)ruthenium(II). Base-Promoted Formation of Tethered Arene and Thiolate-alkylation Derivatives.
Shin, Richard Y. C.; Tan, Geok Kheng; Koh, Lip Lin; Goh, Lai Yoong; Organometallics 23 (2004) 6293–6298; doi:10.1021/om049445c

data_4061281
_publ_section_title
;
Syntheses and Single Crystal X-Ray Diffraction Studies of Acyclic
and Macrocyclic Aza-dithiolate (NS~2~) Complexes of (Arene)ruthenium(II).
Base-Promoted Formation of Tethered Arene and Thiolate-alkylation
Derivatives.
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6293
_journal_page_last               6298
_journal_paper_doi               10.1021/om049445c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C18 H30 N2 Ru S2'
_chemical_formula_weight         439.63
_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                   9.7421(7)
_cell_length_b                   11.9068(8)
_cell_length_c                   16.4702(11)
_cell_measurement_temperature    223(2)
_cell_volume                     1910.5(2)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.528
_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               4061281
Syntheses and Single Crystal X-Ray Diffraction Studies of Acyclic and Macrocyclic Aza-dithiolate (NS~2~) Complexes of (Arene)ruthenium(II). Base-Promoted Formation of Tethered Arene and Thiolate-alkylation Derivatives.
Shin, Richard Y. C.; Tan, Geok Kheng; Koh, Lip Lin; Goh, Lai Yoong; Organometallics 23 (2004) 6293–6298; doi:10.1021/om049445c

data_4061282
_publ_section_title
;
Syntheses and Single Crystal X-Ray Diffraction Studies of Acyclic
and Macrocyclic Aza-dithiolate (NS~2~) Complexes of (Arene)ruthenium(II).
Base-Promoted Formation of Tethered Arene and Thiolate-alkylation
Derivatives.
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6293
_journal_page_last               6298
_journal_paper_doi               10.1021/om049445c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C19 H34 F12 N2 O2 P2 Ru S2'
_chemical_formula_weight         777.61
_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                   17.7539(11)
_cell_length_b                   11.8517(8)
_cell_length_c                   13.7702(9)
_cell_measurement_temperature    223(2)
_cell_volume                     2897.4(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.783
_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               4061282