LMucko/crystallography-open-database huggingface dataset:
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal Structure and Transmetalation Reactions
Kerry A. Clark; T. Adrian George; Inorganic Chemistry 44 (2005) 416–422; doi:10.1021/ic049328+

data_4301040
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               422
_journal_paper_doi               10.1021/ic049328+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C33 H41 P S3 Si3 Sn'
_chemical_formula_sum            'C33 H41 P S3 Si3 Sn'
_chemical_formula_weight         767.77
_chemical_name_common
Phenyl[tris(2-thio-3-trimethylsilylphenyl-k3S)phosphine-kP]tin
_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                112.86(3)
_cell_angle_beta                 107.21(3)
_cell_angle_gamma                90.75(3)
_cell_formula_units_Z            2
_cell_length_a                   10.111(2)
_cell_length_b                   14.737(3)
_cell_length_c                   15.342(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1990.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.281
_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               4301040
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal Structure and Transmetalation Reactions
Kerry A. Clark; T. Adrian George; Inorganic Chemistry 44 (2005) 416–422; doi:10.1021/ic049328+

data_4301041
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               422
_journal_paper_doi               10.1021/ic049328+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C27 H23 P S3 Sn'
_chemical_formula_sum            'C27 H23 P S3 Sn'
_chemical_formula_weight         593.29
_chemical_name_common
Phenyl[tris(2-thio-5-methylphenyl-k3S)phosphine-kP]tin
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.641(2)
_cell_length_b                   15.354(3)
_cell_length_c                   15.384(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2512.2(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.569
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinic P' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301041
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal Structure and Transmetalation Reactions
Kerry A. Clark; T. Adrian George; Inorganic Chemistry 44 (2005) 416–422; doi:10.1021/ic049328+

data_4301042
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               422
_journal_paper_doi               10.1021/ic049328+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C24 H17 P S3 Sn'
_chemical_formula_sum            'C24 H17 P S3 Sn'
_chemical_formula_weight         551.22
_chemical_name_common            Phenyl[tris(2-thio-phenyl-k3S)phosphine-kP]tin
_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                 96.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.041(2)
_cell_length_b                   12.990(3)
_cell_length_c                   17.548(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2272.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.611
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301042
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal Structure and Transmetalation Reactions
Kerry A. Clark; T. Adrian George; Inorganic Chemistry 44 (2005) 416–422; doi:10.1021/ic049328+

data_4301043
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               422
_journal_paper_doi               10.1021/ic049328+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H24 O2 P2 S6'
_chemical_formula_sum            'C41 H29 N O2 P2 S6'
_chemical_formula_weight         821.95
_chemical_name_common
;
m-2,2'-dithioperoxodiphenyl-1kC,2kC-bis[(2,2'-dithioperoxodiphenyl-k2C)
phosphine oxide]
;
_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                 96.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.943(2)
_cell_length_b                   13.408(3)
_cell_length_c                   28.629(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3793.6(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.439
_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               4301043
New Titanium and Nickel Gallophosphates with Layered Structures
Lin, Chia-Her; Wang, Sue-Lein; Inorganic Chemistry 44 (2005) 251–257; doi:10.1021/ic0494556

data_4301044
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C4 H18 Ga2.5 N3 Ni0.5 O17 P3.5'
_chemical_formula_weight         692.26
_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                 117.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8363(12)
_cell_length_b                   11.9546(7)
_cell_length_c                   16.4577(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3643.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.524
_cod_duplicate_entry             4308430
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H18 Ga2.50 N3 Ni0.50 O17 P3.50'
_cod_database_code               4301044
New Titanium and Nickel Gallophosphates with Layered Structures
Lin, Chia-Her; Wang, Sue-Lein; Inorganic Chemistry 44 (2005) 251–257; doi:10.1021/ic0494556

data_4301045
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C4 H17 Ga3 N3 O17 P3.5'
_chemical_formula_weight         696.76
_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                90.00
_cell_angle_beta                 117.052(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.842(3)
_cell_length_b                   11.968(2)
_cell_length_c                   16.512(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3667.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.524
_cod_duplicate_entry             4308431
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H17 Ga3 N3 O17 P3.50'
_cod_database_code               4301045
New Titanium and Nickel Gallophosphates with Layered Structures
Lin, Chia-Her; Wang, Sue-Lein; Inorganic Chemistry 44 (2005) 251–257; doi:10.1021/ic0494556

data_4301046
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H48 Ga5.48 N6 O46 P10 Ti2.52'
_chemical_formula_weight         1824.97
_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                 96.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.692(2)
_cell_length_b                   9.6552(8)
_cell_length_c                   9.8418(8)
_cell_measurement_temperature    294(2)
_cell_volume                     2424.5(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    2.416
_cod_duplicate_entry             4308432
_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               4301046
New Titanium and Nickel Gallophosphates with Layered Structures
Lin, Chia-Her; Wang, Sue-Lein; Inorganic Chemistry 44 (2005) 251–257; doi:10.1021/ic0494556

data_4301047
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H48 Ga8 N6 O46 P10'
_chemical_formula_weight         1880.02
_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                 96.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8547(14)
_cell_length_b                   9.6124(5)
_cell_length_c                   9.7184(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2397.9(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.604
_cod_duplicate_entry             4308433
_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               4301047
Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide with tert-Butyl Peracetate and a β-Diketone Chelating Agent
Visintin, Pamela M.; Bessel, Carol A.; White, Peter S.; Schauer, Cynthia K.; DeSimone, Joseph M.; Inorganic Chemistry 44 (2005) 316–324; doi:10.1021/ic049765o

data_4301048
_publ_section_title
;
 Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide
 with tert-Butyl Peracetate and a \b-Diketone Chelating Agent
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              316
_journal_page_last               324
_journal_paper_doi               10.1021/ic049765o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H8 Cu F12 O7,  C12 H8 Cu F12 O7'
_chemical_formula_sum            'C24 H16 Cu2 F24 O14'
_chemical_formula_weight         1111.44
_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                 114.76(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8024(6)
_cell_length_b                   20.8587(8)
_cell_length_c                   14.2894(5)
_cell_measurement_temperature    173
_cell_volume                     3735.8(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.976
_cod_duplicate_entry             4308434
_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               4301048
Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide with tert-Butyl Peracetate and a β-Diketone Chelating Agent
Visintin, Pamela M.; Bessel, Carol A.; White, Peter S.; Schauer, Cynthia K.; DeSimone, Joseph M.; Inorganic Chemistry 44 (2005) 316–324; doi:10.1021/ic049765o

data_4301049
_publ_section_title
;
 Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide
 with tert-Butyl Peracetate and a \b-Diketone Chelating Agent
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              316
_journal_page_last               324
_journal_paper_doi               10.1021/ic049765o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H5 F12 O7 Zn'
_chemical_formula_sum            'C12 H5 F12 O7 Zn'
_chemical_formula_weight         554.52
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.4274(24)
_cell_length_b                   7.4996(8)
_cell_length_c                   23.8542(25)
_cell_measurement_temperature    173
_cell_volume                     3833.3(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.922
_refine_ls_R_factor_obs          0.066
_refine_ls_wR_factor_obs         0.096
_cod_duplicate_entry             4308435
_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               4301049
Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4301050
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C34 H48 B Cl2 F5 N6 Mn S '
_chemical_formula_sum            'C34 H48 B Cl2 F5 Mn N6 S'
_chemical_formula_weight         804.50
_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
_cell_angle_beta                 90.591(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.905(5)
_cell_length_b                   16.032(7)
_cell_length_c                   25.508(12)
_cell_measurement_temperature    212.1
_cell_volume                     4050.4(32)
_exptl_crystal_density_diffrn    1.319
_cod_duplicate_entry             4308437
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H48 B Cl2 F5 N6 Mn S '
_cod_database_code               4301050
Structural and Spectroscopic Characterization of First-Row Transition Metal(II) Substituted Blue Copper Model Complexes with Hydrotris(pyrazolyl)borate+
Matsunaga, Yuki; Fujisawa, Kiyoshi; Ibi, Naoko; Miyashita, Yoshitaro; Okamoto, Ken-ichi; Inorganic Chemistry 44 (2005) 325–335; doi:10.1021/ic049814x

data_4301051
_publ_section_title
;
 Structural and Spectroscopic Characterization of First-Row
 Transition Metal(II) Substituted Blue Copper Model Complexes
 with Hydrotris(pyrazolyl)borate+
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_paper_doi               10.1021/ic049814x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H62 B F5 Fe N6 S '
_chemical_formula_sum            'C40 H62 B F5 Fe N6 S'
_chemical_formula_weight         820.68
_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
_cell_angle_beta                 99.350(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.843(11)
_cell_length_b                   9.461(4)
_cell_length_c                   21.893(11)
_cell_measurement_temperature    212.1
_cell_volume                     4464.5(36)
_exptl_crystal_density_diffrn    1.221
_cod_duplicate_entry             4308438
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H62 B F5 Fe N6 S '
_cod_database_code               4301051