LMucko/crystallography-open-database huggingface dataset:
(Tetramethylcyclobutadiene)cobalt Complexes with Five-Electron Carbo- and Heterocyclic Ligands
Mutseneck, Elena V.; Loginov, Dmitry A.; Perekalin, Dmitry S.; Starikova, Zoya A.; Golovanov, Denis G.; Petrovskii, Pavel V.; Zanello, Piero; Corsini, Maddalena; Laschi, Franco; Kudinov, Alexander R.; Organometallics 23 (2004) 5944–5957; doi:10.1021/om0495832

data_4061165
_publ_section_title
;
 (Tetramethylcyclobutadiene)cobalt Complexes with Five-Electron
  Carbo- and Heterocyclic Ligands
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5944
_journal_page_last               5957
_journal_paper_doi               10.1021/om0495832
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C16 H24 Co P'
_chemical_formula_weight         306.25
_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                 105.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.799(2)
_cell_length_b                   11.217(2)
_cell_length_c                   14.735(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1558.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.305
_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               4061165
Hexameric Organotincarboxylates with Cyclic and Drum Structures
Prabusankar, Ganesan; Murugavel, Ramaswamy; Organometallics 23 (2004) 5644–5647; doi:10.1021/om049584u

data_4061166
_publ_section_title
;
 Hexameric Organotincarboxylates with Cyclic and Drum Structures
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5644
_journal_page_last               5647
_journal_paper_doi               10.1021/om049584u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C63 H102 O9 Sn3'
_chemical_formula_weight         1359.52
_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                 102.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.704(3)
_cell_length_b                   16.854(3)
_cell_length_c                   29.116(6)
_cell_measurement_temperature    133(2)
_cell_volume                     6563(2)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.376
_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               4061166
Synthesis and Structure of Allyl and Alkynyl Complexes of Manganese(II) Supported by a Bulky β-Diketiminate Ligand
Chai, Jianfang; Zhu, Hongping; Roesky, Herbert W.; Yang, Zhi; Jancik, Vojtech; Herbst-Irmer, Regine; Schmidt, Hans-Georg; Noltemeyer, Mathias; Organometallics 23 (2004) 5003–5006; doi:10.1021/om049605k

data_4061167
_publ_section_title
;
 Synthesis and Structure of Allyl and Alkynyl Complexes of Manganese(II)
 Supported by a Bulky \b-Diketiminate Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5003
_journal_page_last               5006
_journal_paper_doi               10.1021/om049605k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C82 H130 Cl4 Mn3 N4 O6'
_chemical_formula_weight         1574.52
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.947(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.238(3)
_cell_length_b                   18.411(3)
_cell_length_c                   14.729(2)
_cell_measurement_temperature    133(2)
_cell_volume                     4272.3(12)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.224
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C82 H130 Cl4  Mn3 N4 O6'
_cod_database_code               4061167
Synthesis and Structure of Allyl and Alkynyl Complexes of Manganese(II) Supported by a Bulky β-Diketiminate Ligand
Chai, Jianfang; Zhu, Hongping; Roesky, Herbert W.; Yang, Zhi; Jancik, Vojtech; Herbst-Irmer, Regine; Schmidt, Hans-Georg; Noltemeyer, Mathias; Organometallics 23 (2004) 5003–5006; doi:10.1021/om049605k

data_4061168
_publ_section_title
;
 Synthesis and Structure of Allyl and Alkynyl Complexes of Manganese(II)
 Supported by a Bulky \b-Diketiminate Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5003
_journal_page_last               5006
_journal_paper_doi               10.1021/om049605k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C36 H54 Mn N2 O'
_chemical_formula_weight         585.75
_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                87.22(2)
_cell_angle_beta                 77.909(16)
_cell_angle_gamma                89.24(2)
_cell_formula_units_Z            2
_cell_length_a                   9.034(2)
_cell_length_b                   12.177(4)
_cell_length_c                   15.952(3)
_cell_measurement_temperature    133(2)
_cell_volume                     1713.9(7)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.135
_cod_database_code               4061168
The First Mixed-Anion Complex of a Lithium Phosphazene: Synthesis and Crystal and Solution Structure of [(LiCH2P(Ph)2NPh)·(LiOC6H2-2,6-{C(CH3)3}-4-CH3)]2
Price, Richard D.; Fernández, Ignacio; Gómez, Gloria Ruiz; Ortiz, Fernando López; Davidson, Matthew G.; Cowan, John A.; Howard, Judith A. K.; Organometallics 23 (2004) 5934–5938; doi:10.1021/om049608x

data_4061169
_publ_section_title
;
 The First Mixed-Anion Complex of a Lithium Phosphazene: Synthesis and
 Crystal and Solution Structure of
 [(LiCH2P(Ph)2NPh)&#x00B7;(LiOC6H2-2,6-{C(CH3)3}-4-CH3)]2
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5934
_journal_page_last               5938
_journal_paper_doi               10.1021/om049608x
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C84.17 H96.77 Li4 N2 O2 P2'
_chemical_formula_weight         1258.17
_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                 107.43(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.007(6)
_cell_length_b                   13.561(3)
_cell_length_c                   24.345(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7877(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.061
_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               4061169
; Organometallics  (2004) –; doi:10.1021/om049626e

data_4061170
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049626e
_journal_year                    2004
_chemical_formula_sum            'C56 H44 N6 O2 S2 Si'
_chemical_formula_weight         925.18
_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                74.422(2)
_cell_angle_beta                 84.049(2)
_cell_angle_gamma                80.928(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9720(10)
_cell_length_b                   14.7777(16)
_cell_length_c                   16.6067(18)
_cell_measurement_temperature    173(2)
_cell_volume                     2323.0(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.323
_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               4061170
Conformationally Constrained Diphosphines Derived from (η6-(S)-1-(dimethylamino)indane)Cr(CO)3: Synthesis and Application in Enantioselective Hydrogenation
Englert, Ulli; Hu, Chunhua; Salzer, Albrecht; Alberico, Elisabetta; Organometallics 23 (2004) 5419–5431; doi:10.1021/om049628z

data_4061171
_publ_section_title
;
 Conformationally Constrained Diphosphines Derived from
 (\h6-(S)-1-(dimethylamino)indane)Cr(CO)3: Synthesis and
 Application in Enantioselective Hydrogenation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5419
_journal_page_last               5431
_journal_paper_doi               10.1021/om049628z
_journal_volume                  23
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H24 Cr N O3 P'
_chemical_formula_weight         481.43
_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                   10.399(3)
_cell_length_b                   12.562(5)
_cell_length_c                   18.042(5)
_cell_measurement_temperature    253(2)
_cell_volume                     2356.9(13)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.357
_cod_database_code               4061171
Conformationally Constrained Diphosphines Derived from (η6-(S)-1-(dimethylamino)indane)Cr(CO)3: Synthesis and Application in Enantioselective Hydrogenation
Englert, Ulli; Hu, Chunhua; Salzer, Albrecht; Alberico, Elisabetta; Organometallics 23 (2004) 5419–5431; doi:10.1021/om049628z

data_4061172
_publ_section_title
;
 Conformationally Constrained Diphosphines Derived from
 (\h6-(S)-1-(dimethylamino)indane)Cr(CO)3: Synthesis and
 Application in Enantioselective Hydrogenation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5419
_journal_page_last               5431
_journal_paper_doi               10.1021/om049628z
_journal_volume                  23
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H34 Cr O3 P2'
_chemical_formula_weight         700.63
_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                 100.691(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7821(17)
_cell_length_b                   13.220(7)
_cell_length_c                   12.5118(18)
_cell_measurement_temperature    228(2)
_cell_volume                     1752.4(10)
_diffrn_ambient_temperature      228(2)
_exptl_crystal_density_diffrn    1.328
_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               4061172
; Organometallics  (2004) –; doi:

data_4061173
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C35 H41 N O3 Ti'
_chemical_formula_weight         571.59
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1230(4)
_cell_length_b                   13.5580(4)
_cell_length_c                   19.8870(7)
_cell_measurement_temperature    110(2)
_cell_volume                     2999.07(17)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.266
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4061173
; Organometallics  (2004) –; doi:

data_4061174
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C33 H27 Cl4 N O3 Ti'
_chemical_formula_weight         675.26
_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                100.792(4)
_cell_angle_beta                 101.949(4)
_cell_angle_gamma                95.608(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8560(7)
_cell_length_b                   15.1430(10)
_cell_length_c                   19.3790(8)
_cell_measurement_temperature    110(2)
_cell_volume                     3030.6(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.480
_cod_database_code               4061174
; Organometallics  (2004) –; doi:

data_4061175
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C36 H44 N2 O2 Ti'
_chemical_formula_weight         584.63
_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                90.0500(10)
_cell_angle_beta                 96.6510(10)
_cell_angle_gamma                105.9400(19)
_cell_formula_units_Z            2
_cell_length_a                   8.8780(2)
_cell_length_b                   11.5040(3)
_cell_length_c                   16.2040(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1579.69(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.229
_cod_database_code               4061175
; Organometallics  (2004) –; doi:

data_4061176
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C36 H42 Cl4 N2 O3 Ti'
_chemical_formula_weight         740.42
_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                 93.7380(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3640(2)
_cell_length_b                   17.5590(6)
_cell_length_c                   20.3320(6)
_cell_measurement_temperature    110(2)
_cell_volume                     3692.18(18)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.332
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061176
Structure and Electrochemistry of Heterobimetallic Ferrocenecarboxylatoruthenium(II) Complexes
Wyman, Ian W.; Burchell, Tara J.; Robertson, Kathy N.; Cameron, T. Stanley; Aquino, Manuel A. S.; Organometallics 23 (2004) 5353–5364; doi:10.1021/om049635n

data_4061177
_publ_section_title
;
 Structure and Electrochemistry of Heterobimetallic
 Ferrocenecarboxylatoruthenium(II) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5353
_journal_page_last               5364
_journal_paper_doi               10.1021/om049635n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C52 H47 O2 P4 Ru1, F6 P1'
_chemical_formula_sum            'C52 H47 F6 O2 P5 Ru'
_chemical_formula_weight         1073.87
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.43(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.069(2)
_cell_length_b                   11.007(2)
_cell_length_c                   34.101(6)
_cell_measurement_temperature    296
_cell_volume                     4905(1)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.454
_refine_ls_R_factor_obs          0.0831
_refine_ls_wR_factor_obs         0.2069
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C52 H47 F6 O2 P5 Ru1'
_cod_database_code               4061177
Structure and Electrochemistry of Heterobimetallic Ferrocenecarboxylatoruthenium(II) Complexes
Wyman, Ian W.; Burchell, Tara J.; Robertson, Kathy N.; Cameron, T. Stanley; Aquino, Manuel A. S.; Organometallics 23 (2004) 5353–5364; doi:10.1021/om049635n

data_4061178
_publ_section_title
;
 Structure and Electrochemistry of Heterobimetallic
 Ferrocenecarboxylatoruthenium(II) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5353
_journal_page_last               5364
_journal_paper_doi               10.1021/om049635n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C27 H27.5 F3 O2 P2.5 Ru0.5'
_chemical_formula_weight         568.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.22(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.632(2)
_cell_length_b                   19.576(1)
_cell_length_c                   20.295(4)
_cell_measurement_temperature    296
_cell_volume                     5360(1)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.410
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H27.50 F3 O2 P2.50 Ru0.50 '
_cod_database_code               4061178
Structure and Electrochemistry of Heterobimetallic Ferrocenecarboxylatoruthenium(II) Complexes
Wyman, Ian W.; Burchell, Tara J.; Robertson, Kathy N.; Cameron, T. Stanley; Aquino, Manuel A. S.; Organometallics 23 (2004) 5353–5364; doi:10.1021/om049635n

data_4061179
_publ_section_title
;
 Structure and Electrochemistry of Heterobimetallic
 Ferrocenecarboxylatoruthenium(II) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5353
_journal_page_last               5364
_journal_paper_doi               10.1021/om049635n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C56 H55 O2 P4 Ru1, F6 P1, C1 H4 O1'
_chemical_formula_sum            'C57 H59 F6 O3 P5 Ru'
_chemical_formula_weight         1162.02
_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
_cell_angle_beta                 99.29(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.609(4)
_cell_length_b                   14.963(2)
_cell_length_c                   15.202(1)
_cell_measurement_temperature    183.2
_cell_volume                     2606.0(8)
_diffrn_ambient_temperature      183.2
_exptl_crystal_density_diffrn    1.481
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C57 H59 F6 O3 P5 Ru1 '
_cod_database_code               4061179
Structure and Electrochemistry of Heterobimetallic Ferrocenecarboxylatoruthenium(II) Complexes
Wyman, Ian W.; Burchell, Tara J.; Robertson, Kathy N.; Cameron, T. Stanley; Aquino, Manuel A. S.; Organometallics 23 (2004) 5353–5364; doi:10.1021/om049635n

data_4061180
_publ_section_title
;
 Structure and Electrochemistry of Heterobimetallic
 Ferrocenecarboxylatoruthenium(II) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5353
_journal_page_last               5364
_journal_paper_doi               10.1021/om049635n
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C61 H53 F6 Fe1 O2 P5 Ru1'
_chemical_formula_sum            'C61 H53 F6 Fe O2 P5 Ru'
_chemical_formula_weight         1243.86
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0(18)
_cell_angle_beta                 90.0(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.355(4)
_cell_length_b                   13.803(2)
_cell_length_c                   20.100(6)
_cell_measurement_temperature    296
_cell_volume                     5647(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.463
_refine_ls_R_factor_obs          0.0588
_refine_ls_wR_factor_obs         0.1531
_cod_original_formula_sum        'C61 H53 F6 Fe1 O2 P5 Ru1'
_cod_database_code               4061180