LMucko/crystallography-open-database huggingface dataset:
Synthesis and Structure of the Novel Eleven-Vertex Dianion [1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity Towards Cationic Transition-Metal Fragments
Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.; Organometallics  (2003) –; doi:

data_4062048
_publ_section_title
;
Synthesis and Structure of the Novel Eleven-Vertex Dianion
[1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity
Towards Cationic Transition-Metal Fragments
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C54.13 H64.25 B9 Cl0.25 N2 O3 P2 Re'
_chemical_formula_weight         1145.12
_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                 95.994(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5104(10)
_cell_length_b                   36.2945(19)
_cell_length_c                   13.8821(13)
_cell_measurement_temperature    293(2)
_cell_volume                     5767.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.319
_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               4062048
Synthesis and Structure of the Novel Eleven-Vertex Dianion [1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity Towards Cationic Transition-Metal Fragments
Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.; Organometallics  (2003) –; doi:

data_4062049
_publ_section_title
;
Synthesis and Structure of the Novel Eleven-Vertex Dianion
[1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity
Towards Cationic Transition-Metal Fragments
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C38.5 H43 B9 Cl5 O3 P2 Pt Re'
_chemical_formula_weight         1271.50
_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                91.997(8)
_cell_angle_beta                 95.733(6)
_cell_angle_gamma                112.855(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8398(8)
_cell_length_b                   11.6998(10)
_cell_length_c                   20.2391(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2345.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.800
_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_original_formula_sum        'C38.50 H43 B9 Cl5 O3 P2 Pt Re'
_cod_database_code               4062049
Synthesis and Structure of the Novel Eleven-Vertex Dianion [1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity Towards Cationic Transition-Metal Fragments
Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F. Gordon A.; Organometallics  (2003) –; doi:

data_4062050
_publ_section_title
;
Synthesis and Structure of the Novel Eleven-Vertex Dianion
[1,1,1-(CO)~3~-2-Ph-closo-1,2-ReCB~9~H~9~]^2-^ and its Reactivity
Towards Cationic Transition-Metal Fragments
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C47 H46 B9 Cl2 Cu2 O3 P2 Re'
_chemical_formula_weight         1202.25
_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                96.4370(10)
_cell_angle_beta                 93.944(9)
_cell_angle_gamma                109.510(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4673(10)
_cell_length_b                   13.6850(17)
_cell_length_c                   20.454(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2466.1(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.619
_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               4062050
; Organometallics  (2003) –; doi:

data_4062051
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C53 H70 Mo N5'
_chemical_formula_weight         873.08
_chemical_name_common            (eta-2-NCMes)2Mo(N[iPr]Ar)3
_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                 93.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7364(2)
_cell_length_b                   11.0300(2)
_cell_length_c                   19.2358(4)
_cell_measurement_temperature    183(2)
_cell_volume                     5025.75(14)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.154
_refine_ls_R_factor_obs          0.0663
_refine_ls_wR_factor_obs         0.1294
_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               4062051
; Organometallics  (2003) –; doi:

data_4062052
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C39 H60 Mo N5'
_chemical_formula_weight         694.86
_chemical_name_common            (eta-2-NCNMe2)Mo(N[tBu]Ar)3
_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                 95.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9183(13)
_cell_length_b                   19.099(2)
_cell_length_c                   15.748(2)
_cell_measurement_temperature    183(2)
_cell_volume                     3868.7(7)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.193
_refine_ls_R_factor_obs          0.0750
_refine_ls_wR_factor_obs         0.1481
_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               4062052
; Organometallics  (2003) –; doi:

data_4062053
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C83 H110 Cl6 I6 Mo2 N8'
_chemical_formula_weight         2385.77
_chemical_name_common            '[(PhCN)Mo(N[iPr]Ar)3]I3'
_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                 95.3800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0607(5)
_cell_length_b                   19.6646(5)
_cell_length_c                   24.8443(7)
_cell_measurement_temperature    183(2)
_cell_volume                     9757.5(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.624
_refine_ls_R_factor_obs          0.0516
_refine_ls_wR_factor_obs         0.1265
_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_database_code               4062053
; Organometallics  (2003) –; doi:

data_4062054
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C192 H228 Mo4 N16'
_chemical_formula_weight         3143.66
_chemical_name_common            '[(AnthCN)Mo(N[iPr]Ar)3]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                85.1420(10)
_cell_angle_beta                 85.3770(10)
_cell_angle_gamma                76.6580(10)
_cell_formula_units_Z            2
_cell_length_a                   18.6762(2)
_cell_length_b                   21.63490(10)
_cell_length_c                   21.8544(3)
_cell_measurement_temperature    183(2)
_cell_volume                     8544.2(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.222
_refine_ls_R_factor_obs          0.0736
_refine_ls_wR_factor_obs         0.1661
_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               4062054
Synthesis and Characterization of Hydridoirida-β-diketones Formed by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with o-(Diphenylphosphino)benzaldehyde
Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Organometallics 22 (2003) 3600–3603; doi:10.1021/om0301278

data_4062055
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-\b-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C38 H30 Cl Ir O2 P2'
_chemical_formula_weight         808.21
_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                95.336(6)
_cell_angle_beta                 104.181(6)
_cell_angle_gamma                104.852(6)
_cell_formula_units_Z            2
_cell_length_a                   10.440(3)
_cell_length_b                   10.653(3)
_cell_length_c                   15.247(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1567.0(8)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.713
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_database_code               4062055
Synthesis and Characterization of Hydridoirida-β-diketones Formed by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with o-(Diphenylphosphino)benzaldehyde
Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Organometallics 22 (2003) 3600–3603; doi:10.1021/om0301278

data_4062056
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-\b-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C38 H30 Cl3 Ir O2 P2 Sn'
_chemical_formula_weight         997.80
_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                84.8860(10)
_cell_angle_beta                 78.3610(10)
_cell_angle_gamma                70.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5703(7)
_cell_length_b                   11.8170(7)
_cell_length_c                   14.5214(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1834.39(19)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.806
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_database_code               4062056
Synthesis and Characterization of Hydridoirida-β-diketones Formed by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with o-(Diphenylphosphino)benzaldehyde
Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Organometallics 22 (2003) 3600–3603; doi:10.1021/om0301278

data_4062057
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-\b-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C38 H30 Cl Ir O9 P2'
_chemical_formula_weight         920.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5945(6)
_cell_length_b                   23.0849(14)
_cell_length_c                   18.9150(12)
_cell_measurement_temperature    296(2)
_cell_volume                     4165.5(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.467
_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,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062057
Synthesis and Characterization of Hydridoirida-β-diketones Formed by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with o-(Diphenylphosphino)benzaldehyde
Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Organometallics 22 (2003) 3600–3603; doi:10.1021/om0301278

data_4062058
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-\b-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C43 H37 Cl Ir N O7 P2'
_chemical_formula_weight         969.33
_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                81.1790(10)
_cell_angle_beta                 89.4760(10)
_cell_angle_gamma                74.3220(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2711(8)
_cell_length_b                   13.0553(9)
_cell_length_c                   14.2463(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1993.3(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.615
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_database_code               4062058
Synthesis and Characterization of Hydridoirida-β-diketones Formed by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with o-(Diphenylphosphino)benzaldehyde
Garralda, María A.; Hernández, Ricardo; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario; Organometallics 22 (2003) 3600–3603; doi:10.1021/om0301278

data_4062059
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-\b-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C57 H47 Cl3 Ir O6 P3'
_chemical_formula_weight         1219.41
_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                 102.9110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5904(9)
_cell_length_b                   17.4378(11)
_cell_length_c                   20.5125(13)
_cell_measurement_temperature    296(2)
_cell_volume                     5086.9(6)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.592
_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,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062059
; Organometallics  (2003) –; doi:

data_4062060
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C44 H35 O3 P2 S2 W Mo '
_chemical_formula_sum            'C44 H35 Mo O3 P2 S2 W'
_chemical_formula_weight         1017.61
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.220
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.3696(15)
_cell_length_b                   18.178(3)
_cell_length_c                   10.7818(16)
_cell_measurement_temperature    293
_cell_volume                     1981.6(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.705
_refine_ls_R_factor_obs          0.047
_refine_ls_wR_factor_obs         0.040
_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 c'
_cod_original_formula_sum        'C44 H35 O3 P2 S2 W Mo '
_cod_database_code               4062060
; Organometallics  (2003) –; doi:

data_4062061
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C54 H44 N2 O3 P2 S2 W Mo '
_chemical_formula_sum            'C54 H44 Mo N2 O3 P2 S2 W'
_chemical_formula_weight         1174.80
_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                103.130
_cell_angle_beta                 96.472(24)
_cell_angle_gamma                116.157
_cell_formula_units_Z            2
_cell_length_a                   11.600(3)
_cell_length_b                   11.8508(24)
_cell_length_c                   20.864(6)
_cell_measurement_temperature    293
_cell_volume                     2431.6(11)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.605
_refine_ls_R_factor_obs          0.047
_refine_ls_wR_factor_obs         0.051
_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_original_formula_sum        'C54 H44 N2 O3 P2 S2 W Mo '
_cod_database_code               4062061