LMucko/crystallography-open-database huggingface dataset:
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060964
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C80 H73 F12 Ir N2 O2'
_chemical_formula_weight         1514.60
_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                87.237(2)
_cell_angle_beta                 87.976(2)
_cell_angle_gamma                80.299(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2969(12)
_cell_length_b                   11.3209(11)
_cell_length_c                   25.322(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3187.2(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.578
_cod_duplicate_entry             4074989
_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               4060964
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060965
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C12 H10 Cl N'
_chemical_formula_weight         203.66
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c 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                   7.4452(10)
_cell_length_b                   10.9266(15)
_cell_length_c                   12.0699(16)
_cell_measurement_temperature    293(2)
_cell_volume                     981.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.378
_cod_duplicate_entry             4074990
_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               4060965
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060966
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H27 P'
_chemical_formula_weight         346.43
_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                 103.052(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.865(10)
_cell_length_b                   8.172(5)
_cell_length_c                   14.598(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1960(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.174
_cod_duplicate_entry             4074991
_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               4060966
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060967
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H26 Br P Pd'
_chemical_formula_weight         531.73
_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                 108.464(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.327(3)
_cell_length_b                   12.964(3)
_cell_length_c                   16.075(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2436.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.449
_cod_duplicate_entry             4074992
_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_database_code               4060967
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060968
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H19 N'
_chemical_formula_weight         369.44
_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                 107.310(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.345(4)
_cell_length_b                   7.429(3)
_cell_length_c                   27.666(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1833.7(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.338
_cod_duplicate_entry             4074993
_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               4060968
Synthesis and Structural Characterization of a Series of Novel Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated Iridium(III) Complexes
Ionkin, Alex S.; Marshall, William J.; Fish, Brian M.; Organometallics 25 (2006) 1461–1471; doi:10.1021/om0510775

data_4060969
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C67 H55 Ir N2 O2'
_chemical_formula_weight         1112.33
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.909(3)
_cell_length_b                   25.909(3)
_cell_length_c                   18.352(4)
_cell_measurement_temperature    293(2)
_cell_volume                     12319(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.199
_cod_duplicate_entry             4074994
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 4'
_cod_database_code               4060969
Stabilization of a Dialkylstannylene by Unusual B‒H···Sn γ-Agostic-Type Interactions. A Structural, Spectroscopic, and DFT Study
Izod, Keith; McFarlane, William; Tyson, Brent V.; Carr, Ian; Clegg, William; Harrington, Ross W.; Organometallics 25 (2006) 1135–1143; doi:10.1021/om0600036

data_4060970
_publ_section_title
;
 Stabilization of a Dialkylstannylene by Unusual
 B--H&#x00B7;&#x00B7;&#x00B7;Sn \g-Agostic-Type Interactions.
 A Structural, Spectroscopic, and DFT Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1135
_journal_page_last               1143
_journal_paper_doi               10.1021/om0600036
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C22 H56 B2 P2 Si2 Sn'
_chemical_formula_sum            'C22 H56 B2 P2 Si2 Sn'
_chemical_formula_weight         579.10
_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                 106.129(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3845(8)
_cell_length_b                   17.4859(12)
_cell_length_c                   16.5863(11)
_cell_measurement_temperature    120(2)
_cell_volume                     3171.8(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.213
_cod_duplicate_entry             4083824
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060970
Stabilization of a Dialkylstannylene by Unusual B‒H···Sn γ-Agostic-Type Interactions. A Structural, Spectroscopic, and DFT Study
Izod, Keith; McFarlane, William; Tyson, Brent V.; Carr, Ian; Clegg, William; Harrington, Ross W.; Organometallics 25 (2006) 1135–1143; doi:10.1021/om0600036

data_4060971
_publ_section_title
;
 Stabilization of a Dialkylstannylene by Unusual
 B--H&#x00B7;&#x00B7;&#x00B7;Sn \g-Agostic-Type Interactions.
 A Structural, Spectroscopic, and DFT Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1135
_journal_page_last               1143
_journal_paper_doi               10.1021/om0600036
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C22 H56 B2 P2 Si2 Sn'
_chemical_formula_sum            'C22 H56 B2 P2 Si2 Sn'
_chemical_formula_weight         579.10
_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                 93.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0626(4)
_cell_length_b                   11.9388(6)
_cell_length_c                   37.699(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3173.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.212
_cod_duplicate_entry             4083825
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060971
Carbon‒Oxygen Bond Formation at Metal(IV) Centers: Reactivity of Palladium(II) and Platinum(II) Complexes of the [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II) and M(IV) Complexes
Canty, Allan J.; Denney, Melanie C.; van Koten, Gerard; Skelton, Brian W.; White, Allan H.; Organometallics 23 (2004) 5432–5439; doi:10.1021/om040061w

data_4060972
_publ_section_title
;
 Carbon--Oxygen Bond Formation at Metal(IV) Centers: Reactivity of
 Palladium(II) and Platinum(II) Complexes of the
 [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward
 Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II)
 and M(IV) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5432
_journal_page_last               5439
_journal_paper_doi               10.1021/om040061w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 N2 O2 Pd1'
_chemical_formula_sum            'C19 H24 N2 O2 Pd'
_chemical_formula_weight         418.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                110.9560(10)
_cell_angle_beta                 102.3670(10)
_cell_angle_gamma                98.6240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9377(5)
_cell_length_b                   9.9806(6)
_cell_length_c                   11.1160(6)
_cell_measurement_temperature    150(2)
_cell_volume                     876.17(9)
_exptl_crystal_density_diffrn    1.588
_cod_original_formula_sum        'C19 H24 N2 O2 Pd1'
_cod_database_code               4060972
Carbon‒Oxygen Bond Formation at Metal(IV) Centers: Reactivity of Palladium(II) and Platinum(II) Complexes of the [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II) and M(IV) Complexes
Canty, Allan J.; Denney, Melanie C.; van Koten, Gerard; Skelton, Brian W.; White, Allan H.; Organometallics 23 (2004) 5432–5439; doi:10.1021/om040061w

data_4060973
_publ_section_title
;
 Carbon--Oxygen Bond Formation at Metal(IV) Centers: Reactivity of
 Palladium(II) and Platinum(II) Complexes of the
 [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward
 Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II)
 and M(IV) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5432
_journal_page_last               5439
_journal_paper_doi               10.1021/om040061w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 N2 O2 Pt1'
_chemical_formula_sum            'C19 H24 N2 O2 Pt'
_chemical_formula_weight         507.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                110.808(2)
_cell_angle_beta                 102.223(2)
_cell_angle_gamma                98.923(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9088(8)
_cell_length_b                   10.0224(8)
_cell_length_c                   11.1315(9)
_cell_measurement_temperature    150(2)
_cell_volume                     878.69(13)
_exptl_crystal_density_diffrn    1.918
_cod_original_formula_sum        'C19 H24 N2 O2 Pt1'
_cod_database_code               4060973
Carbon‒Oxygen Bond Formation at Metal(IV) Centers: Reactivity of Palladium(II) and Platinum(II) Complexes of the [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II) and M(IV) Complexes
Canty, Allan J.; Denney, Melanie C.; van Koten, Gerard; Skelton, Brian W.; White, Allan H.; Organometallics 23 (2004) 5432–5439; doi:10.1021/om040061w

data_4060974
_publ_section_title
;
 Carbon--Oxygen Bond Formation at Metal(IV) Centers: Reactivity of
 Palladium(II) and Platinum(II) Complexes of the
 [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward
 Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II)
 and M(IV) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5432
_journal_page_last               5439
_journal_paper_doi               10.1021/om040061w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C34 H34 N2 O6 Pt1, C0.5 H3 O0.5'
_chemical_formula_sum            'C34.5 H37 N2 O6.5 Pt'
_chemical_formula_weight         778.76
_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                90.00000
_cell_angle_beta                 120.484(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.0359(9)
_cell_length_b                   30.474(2)
_cell_length_c                   8.9499(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3534.0(4)
_exptl_crystal_density_diffrn    1.464
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.5 H37 N2 O6.5 Pt1'
_cod_database_code               4060974
Carbon‒Oxygen Bond Formation at Metal(IV) Centers: Reactivity of Palladium(II) and Platinum(II) Complexes of the [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II) and M(IV) Complexes
Canty, Allan J.; Denney, Melanie C.; van Koten, Gerard; Skelton, Brian W.; White, Allan H.; Organometallics 23 (2004) 5432–5439; doi:10.1021/om040061w

data_4060975
_publ_section_title
;
 Carbon--Oxygen Bond Formation at Metal(IV) Centers: Reactivity of
 Palladium(II) and Platinum(II) Complexes of the
 [2,6-(Dimethylaminomethyl)phenyl-N,C,N]-(Pincer) Ligand toward
 Iodomethane and Dibenzoyl Peroxide; Structural Studies of M(II)
 and M(IV) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5432
_journal_page_last               5439
_journal_paper_doi               10.1021/om040061w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C33 H36 N2 O4 Pt1, C3 H6 O'
_chemical_formula_sum            'C36 H42 N2 O5 Pt'
_chemical_formula_weight         777.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                100.580(2)
_cell_angle_beta                 114.7720(10)
_cell_angle_gamma                104.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8427(8)
_cell_length_b                   12.6435(8)
_cell_length_c                   12.8944(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1607.80(18)
_exptl_crystal_density_diffrn    1.607
_cod_original_formula_sum        'C36 H42 N2 O5 Pt1'
_cod_database_code               4060975