LMucko/crystallography-open-database huggingface dataset:
Reactions of (PCP)Ru(CO)(NHPh)(PMe3) (PCP = 2,6-(CH2PtBu2)2C6H3) with Substrates That Possess Polar Bonds
Zhang, Jubo; Gunnoe, T. Brent; Petersen, Jeffrey L.; Inorganic Chemistry 44 (2005) 2895–2907; doi:10.1021/ic0483592

data_4300276
_publ_section_title
;
 Reactions of (PCP)Ru(CO)(NHPh)(PMe3) (PCP = 2,6-(CH2PtBu2)2C6H3)
 with Substrates That Possess Polar Bonds
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2895
_journal_page_last               2907
_journal_paper_doi               10.1021/ic0483592
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H53 N O2 P2 Ru'
_chemical_formula_weight         718.82
_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                 109.9630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4184(9)
_cell_length_b                   11.5064(6)
_cell_length_c                   20.7716(11)
_cell_measurement_temperature    295(2)
_cell_volume                     3688.3(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.295
_cod_duplicate_entry             4300799
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300276
Synthesis and Characterization of Ge(II), Sn(II), and Pb(II) Monoamides with -NH2 Ligands
Stanciu, Corneliu; Hino, Shirley S.; Stender, Matthias; Richards, Anne F.; Olmstead, Marilyn M.; Power, Philip P.; Inorganic Chemistry 44 (2005) 2774–2780; doi:10.1021/ic048362l

data_4300277
_publ_section_title
;
 Synthesis and Characterization of Ge(II), Sn(II), and Pb(II)
 Monoamides with -NH2 Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2774
_journal_page_last               2780
_journal_paper_doi               10.1021/ic048362l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H51.25 Br0.75 N0.75 Pb0.75'
_chemical_formula_sum            'C36 H51.25 Br0.75 N0.75 Pb0.75'
_chemical_formula_weight         709.85
_chemical_name_common            Ar*PbBr(NH3)
_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                 107.029(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9533(10)
_cell_length_b                   17.0324(14)
_cell_length_c                   16.5380(13)
_cell_measurement_temperature    90(2)
_cell_volume                     3488.7(5)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.351
_cod_duplicate_entry             4300800
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300277
Synthesis and Characterization of Ge(II), Sn(II), and Pb(II) Monoamides with -NH2 Ligands
Stanciu, Corneliu; Hino, Shirley S.; Stender, Matthias; Richards, Anne F.; Olmstead, Marilyn M.; Power, Philip P.; Inorganic Chemistry 44 (2005) 2774–2780; doi:10.1021/ic048362l

data_4300278
_publ_section_title
;
 Synthesis and Characterization of Ge(II), Sn(II), and Pb(II)
 Monoamides with -NH2 Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2774
_journal_page_last               2780
_journal_paper_doi               10.1021/ic048362l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C60 H78 Ge2 N2, 1.5(C7 H8)'
_chemical_formula_sum            'C70.5 H90 Ge2 N2'
_chemical_formula_weight         1110.63
_chemical_name_common            '[(Dipp*GeNH2)2].1.5toluene'
_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                 114.265(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.490(5)
_cell_length_b                   16.840(2)
_cell_length_c                   18.469(2)
_cell_measurement_temperature    90(2)
_cell_volume                     12331(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.196
_cod_duplicate_entry             4300801
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C70.50 H90 Ge2 N2'
_cod_database_code               4300278
Synthesis and Characterization of Ge(II), Sn(II), and Pb(II) Monoamides with -NH2 Ligands
Stanciu, Corneliu; Hino, Shirley S.; Stender, Matthias; Richards, Anne F.; Olmstead, Marilyn M.; Power, Philip P.; Inorganic Chemistry 44 (2005) 2774–2780; doi:10.1021/ic048362l

data_4300279
_publ_section_title
;
 Synthesis and Characterization of Ge(II), Sn(II), and Pb(II)
 Monoamides with -NH2 Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2774
_journal_page_last               2780
_journal_paper_doi               10.1021/ic048362l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H102 N2 Sn2, C6 H14'
_chemical_formula_sum            'C78 H116 N2 Sn2'
_chemical_formula_weight         1319.11
_chemical_name_common            '[Ar*SnNH~2~]~2~.hexane'
_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                92.9780(10)
_cell_angle_beta                 93.2220(10)
_cell_angle_gamma                94.6840(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7531(4)
_cell_length_b                   13.2513(5)
_cell_length_c                   13.7548(5)
_cell_measurement_temperature    90(2)
_cell_volume                     1766.09(12)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.240
_cod_duplicate_entry             4300802
_cod_database_code               4300279
Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in the Platinum-Mediated Nitrile‒Hydroxylamine Coupling
Luzyanin, Konstantin V.; Kukushkin, Vadim Yu.; Ryabov, Alexander D.; Haukka, Matti; Pombeiro, Armando J. L.; Inorganic Chemistry 44 (2005) 2944–2953; doi:10.1021/ic048388c

data_4300280
_publ_section_title
;
 Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in
 the Platinum-Mediated Nitrile--Hydroxylamine Coupling
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2953
_journal_paper_doi               10.1021/ic048388c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C10 H24 Cl2 N4 O2 Pt'
_chemical_formula_weight         498.32
_chemical_name_common            PtCl2(NHC(Et)ON(Me)2)2
_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                103.695(10)
_cell_angle_beta                 91.346(15)
_cell_angle_gamma                92.089(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2530(15)
_cell_length_b                   9.9420(12)
_cell_length_c                   10.6695(18)
_cell_measurement_temperature    110(2)
_cell_volume                     849.5(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.948
_cod_duplicate_entry             4300807
_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               4300280
Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in the Platinum-Mediated Nitrile‒Hydroxylamine Coupling
Luzyanin, Konstantin V.; Kukushkin, Vadim Yu.; Ryabov, Alexander D.; Haukka, Matti; Pombeiro, Armando J. L.; Inorganic Chemistry 44 (2005) 2944–2953; doi:10.1021/ic048388c

data_4300281
_publ_section_title
;
 Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in
 the Platinum-Mediated Nitrile--Hydroxylamine Coupling
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2953
_journal_paper_doi               10.1021/ic048388c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C14 H32 Cl2 N4 O2 Pt'
_chemical_formula_weight         554.43
_chemical_name_common            PtCl2(NHC(Et)ON(Et)2)2
_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                 99.251(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2917(16)
_cell_length_b                   13.2252(15)
_cell_length_c                   14.9965(14)
_cell_measurement_temperature    110(2)
_cell_volume                     2210.4(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.666
_cod_duplicate_entry             4300808
_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               4300281
Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in the Platinum-Mediated Nitrile‒Hydroxylamine Coupling
Luzyanin, Konstantin V.; Kukushkin, Vadim Yu.; Ryabov, Alexander D.; Haukka, Matti; Pombeiro, Armando J. L.; Inorganic Chemistry 44 (2005) 2944–2953; doi:10.1021/ic048388c

data_4300282
_publ_section_title
;
 Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in
 the Platinum-Mediated Nitrile--Hydroxylamine Coupling
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2953
_journal_paper_doi               10.1021/ic048388c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H36 Cl6 N4 O2 Pt'
_chemical_formula_weight         940.46
_chemical_name_common            PtCl2(NHC(Et)ON(CH2C6H4Cl)2)2
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1961(4)
_cell_length_b                   10.3787(2)
_cell_length_c                   13.3755(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1793.68(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.741
_cod_duplicate_entry             4300809
_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               4300282
Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in the Platinum-Mediated Nitrile‒Hydroxylamine Coupling
Luzyanin, Konstantin V.; Kukushkin, Vadim Yu.; Ryabov, Alexander D.; Haukka, Matti; Pombeiro, Armando J. L.; Inorganic Chemistry 44 (2005) 2944–2953; doi:10.1021/ic048388c

data_4300283
_publ_section_title
;
 Kinetic and Mechanistic Study of the Pt(II) versus Pt(IV) Effect in
 the Platinum-Mediated Nitrile--Hydroxylamine Coupling
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2953
_journal_paper_doi               10.1021/ic048388c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H42 Cl5 N2 O P Pt'
_chemical_formula_weight         994.09
_chemical_name_common            '[Ph3PCH2Ph][PtCl5{NHC(Et)ON(CH2Ph)2}]'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0914(7)
_cell_length_b                   19.504(2)
_cell_length_c                   42.279(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8321.3(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.587
_cod_duplicate_entry             4300810
_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               4300283
Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.; Inorganic Chemistry 44 (2005) 2803–2814; doi:10.1021/ic048403d

data_4300284
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[N(CH2C6H2-t-Bu2O)3]Ti(trop)'
_chemical_formula_sum            'C52 H71 N O5 Ti'
_chemical_formula_weight         838.00
_chemical_name_common
'[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](tropolonato'
_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                 111.2940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5527(12)
_cell_length_b                   11.1270(5)
_cell_length_c                   19.8941(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4857.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.146
_refine_ls_R_factor_obs          0.0426
_refine_ls_wR_factor_obs         0.1096
_cod_duplicate_entry             4300814
_cod_data_source_file            4300284.cif
_cod_data_source_block           4300284
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-8993/cifs/4300284.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300284
Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.; Inorganic Chemistry 44 (2005) 2803–2814; doi:10.1021/ic048403d

data_4300285
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[N(CH2C6H2-t-Bu2O)3]Ti(acac)'
_chemical_formula_sum            'C50 H73 N O5 Ti'
_chemical_formula_weight         815.99
_chemical_name_common
'[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](acetylaceto'
_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                 103.0750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4659(7)
_cell_length_b                   11.9192(6)
_cell_length_c                   28.9215(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4857.4(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.116
_refine_ls_R_factor_obs          0.0429
_refine_ls_wR_factor_obs         0.1167
_cod_duplicate_entry             4300815
_cod_data_source_file            4300285.cif
_cod_data_source_block           4300285
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-8993/cifs/4300285.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300285
Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.; Inorganic Chemistry 44 (2005) 2803–2814; doi:10.1021/ic048403d

data_4300286
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[N(CH2C6H2-t-Bu2O)3]Ti(hq) . CH3CN . 0.5 C6H6'
_chemical_formula_sum            'C59 H78 N3 O4 Ti'
_chemical_formula_weight         941.14
_chemical_name_common
'[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](8-oxyquinol'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.1100(10)
_cell_angle_beta                 69.2120(10)
_cell_angle_gamma                65.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6377(8)
_cell_length_b                   14.5709(9)
_cell_length_c                   16.8667(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2640.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.184
_refine_ls_R_factor_obs          0.0475
_refine_ls_wR_factor_obs         0.1054
_cod_duplicate_entry             4300816
_cod_data_source_file            4300286.cif
_cod_data_source_block           4300286
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-11641/cifs/4300286.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4300286
Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.; Inorganic Chemistry 44 (2005) 2803–2814; doi:10.1021/ic048403d

data_4300287
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[N(CH2C6H2-t-Bu2O)3]Ti(dfc).CH2Cl2'
_chemical_formula_sum            'C55 H75 Cl2 N O6 Ti'
_chemical_formula_weight         964.96
_chemical_name_common
'[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](2,6-diformy'
_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                 106.3570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6770(9)
_cell_length_b                   11.7837(5)
_cell_length_c                   22.4263(10)
_cell_measurement_temperature    100(2)
_cell_volume                     5243.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.222
_refine_ls_R_factor_obs          0.0817
_refine_ls_wR_factor_obs         0.2183
_cod_duplicate_entry             4300817
_cod_data_source_file            4300287.cif
_cod_data_source_block           4300287
_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 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-8993/cifs/4300287.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300287