LMucko/crystallography-open-database huggingface dataset:
Synthesis, Crystal Structures, and Nonlinear Optical (NLO) Properties of New Schiff-Base Nickel(II) Complexes. Toward a New Type of Molecular Switch?
Costes, Jean-Pierre; Lamére, Jean-François; Lepetit, Christine; Lacroix, Pascal G.; Dahan, Françoise; Nakatani, Keitaro; Inorganic Chemistry 44 (2005) 1973–1982; doi:10.1021/ic048578n

data_4300874
_publ_section_title
;
 Synthesis, Crystal Structures, and Nonlinear Optical (NLO) Properties
 of New Schiff-Base Nickel(II) Complexes. Toward a New Type of Molecular
 Switch?
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1973
_journal_page_last               1982
_journal_paper_doi               10.1021/ic048578n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H24 N6 Ni O'
_chemical_formula_weight         399.14
_chemical_name_common            '[Ni(L)(iPrNH2)]'
_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                 100.790(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5988(11)
_cell_length_b                   14.1297(12)
_cell_length_c                   13.0200(14)
_cell_measurement_temperature    180(2)
_cell_volume                     1915.4(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.384
_cod_duplicate_entry             4300871
_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               4300874
Incorporating Transition Metal Complexes into Tetrathioarsenates(V): Syntheses, Structures, and Properties of Two Unprecedented [Mn(dien)2]n[Mn(dien)AsS4]2n·4nH2O and [Mn(en)3]2[Mn(en)2AsS4][As3S6]
Fu, Ming-Lai; Guo, Guo-Cong; Cai, Li-Zhen; Zhang, Zhang-Jing; Huang, Jin-Shun; Inorganic Chemistry 44 (2005) 184–186; doi:10.1021/ic048579f

data_4300875
_publ_section_title
;
 Incorporating Transition Metal Complexes into Tetrathioarsenates(V):
 Syntheses, Structures, and Properties of Two Unprecedented
 [Mn(dien)2]n[Mn(dien)AsS4]2n&#x00B7;4nH2O and [Mn(en)3]2[Mn(en)2AsS4][As3S6]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1021/ic048579f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H60 As2 Mn3 N12 O4 S8'
_chemical_formula_weight         1055.90
_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                 111.363(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4356(4)
_cell_length_b                   7.2330(2)
_cell_length_c                   22.4236(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2029.39(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.728
_cod_duplicate_entry             4308362
_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               4300875
Incorporating Transition Metal Complexes into Tetrathioarsenates(V): Syntheses, Structures, and Properties of Two Unprecedented [Mn(dien)2]n[Mn(dien)AsS4]2n·4nH2O and [Mn(en)3]2[Mn(en)2AsS4][As3S6]
Fu, Ming-Lai; Guo, Guo-Cong; Cai, Li-Zhen; Zhang, Zhang-Jing; Huang, Jin-Shun; Inorganic Chemistry 44 (2005) 184–186; doi:10.1021/ic048579f

data_4300876
_publ_section_title
;
 Incorporating Transition Metal Complexes into Tetrathioarsenates(V):
 Syntheses, Structures, and Properties of Two Unprecedented
 [Mn(dien)2]n[Mn(dien)AsS4]2n&#x00B7;4nH2O and [Mn(en)3]2[Mn(en)2AsS4][As3S6]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1021/ic048579f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H64 As4 Mn3 N16 S10'
_chemical_formula_weight         1265.93
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3057(10)
_cell_length_b                   16.2398(9)
_cell_length_c                   15.8639(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4860.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.730
_cod_duplicate_entry             4308363
_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 c'
_cod_database_code               4300876
Transformation of a Metal‒Organic Framework from the NbO to PtS Net
Chen, Banglin; Ockwig, Nathan W.; Fronczek, Frank R.; Contreras, Damacio S.; Yaghi, Omar M.; Inorganic Chemistry 44 (2005) 181–183; doi:10.1021/ic048612y

data_4300891
_publ_section_title
;
 Transformation of a Metal--Organic Framework from the NbO to PtS Net
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1021/ic048612y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C22 H22 Co2 N2 O11, C3 H7 N O, O '
_chemical_formula_sum            'C25 H29 Co2 N3 O13'
_chemical_formula_weight         697.37
_chemical_name_common            MOF-502
_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                 96.872(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.279(3)
_cell_length_b                   13.006(2)
_cell_length_c                   17.515(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3229.5(10)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.434
_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_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300891
Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
Brasey, Thomas; Scopelliti, Rosario; Severin, Kay; Inorganic Chemistry 44 (2005) 160–162; doi:10.1021/ic048619f

data_4300892
_publ_section_title
;
 Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              160
_journal_page_last               162
_journal_paper_doi               10.1021/ic048619f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C44 H72 N4 O8 P4 Pd4, C5 H12, H2 O'
_chemical_formula_sum            'C49 H86 N4 O9 P4 Pd4'
_chemical_formula_weight         1424.70
_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                83.932(7)
_cell_angle_beta                 82.510(7)
_cell_angle_gamma                78.999(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0311(12)
_cell_length_b                   15.1306(16)
_cell_length_c                   17.1127(10)
_cell_measurement_temperature    140(2)
_cell_volume                     3021.4(5)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.566
_cod_duplicate_entry             4308366
_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               4300892
Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
Brasey, Thomas; Scopelliti, Rosario; Severin, Kay; Inorganic Chemistry 44 (2005) 160–162; doi:10.1021/ic048619f

data_4300893
_publ_section_title
;
 Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              160
_journal_page_last               162
_journal_paper_doi               10.1021/ic048619f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C110 H170 Cl10 N10 O20 P10 Pd10, 4(C H Cl3)'
_chemical_formula_sum            'C114 H174 Cl22 N10 O20 P10 Pd10'
_chemical_formula_weight         4158.23
_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                74.495(10)
_cell_angle_beta                 72.735(10)
_cell_angle_gamma                84.043(8)
_cell_formula_units_Z            1
_cell_length_a                   14.7501(15)
_cell_length_b                   16.9319(17)
_cell_length_c                   17.478(2)
_cell_measurement_temperature    140(2)
_cell_volume                     4015.4(8)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.720
_cod_duplicate_entry             4308367
_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               4300893
Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
Brasey, Thomas; Scopelliti, Rosario; Severin, Kay; Inorganic Chemistry 44 (2005) 160–162; doi:10.1021/ic048619f

data_4300894
_publ_section_title
;
 Neutral Metallomacrocycles with Four or Ten (PEt3)Pd(II) Centers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              160
_journal_page_last               162
_journal_paper_doi               10.1021/ic048619f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H72 N4 O12 P4 Pd4, 5(C H Cl3)'
_chemical_formula_sum            'C53 H77 Cl15 N4 O12 P4 Pd4'
_chemical_formula_weight         2043.42
_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                 96.519(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0936(12)
_cell_length_b                   21.3120(12)
_cell_length_c                   20.8727(19)
_cell_measurement_temperature    140(2)
_cell_volume                     7996.7(10)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.697
_cod_duplicate_entry             4308365
_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               4300894
Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]·H2O and Cs[UO2Ga(PO4)2]
Shvareva, Tatiana Y.; Sullens, Tyler A.; Shehee, Thomas C.; Albrecht-Schmitt, Thomas E.; Inorganic Chemistry 44 (2005) 300–305; doi:10.1021/ic048638p

data_4300903
_publ_section_title
;
 Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional
 Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]&#x00B7;H2O and
 Cs[UO2Ga(PO4)2]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              300
_journal_page_last               305
_journal_paper_doi               10.1021/ic048638p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cs4 Ga2 O23 P4 U2'
_chemical_formula_weight         1639.02
_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                 109.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8716(13)
_cell_length_b                   9.5105(7)
_cell_length_c                   14.0070(10)
_cell_measurement_temperature    295(2)
_cell_volume                     2367.5(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    4.598
_cod_duplicate_entry             4308368
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300903
Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]·H2O and Cs[UO2Ga(PO4)2]
Shvareva, Tatiana Y.; Sullens, Tyler A.; Shehee, Thomas C.; Albrecht-Schmitt, Thomas E.; Inorganic Chemistry 44 (2005) 300–305; doi:10.1021/ic048638p

data_4300904
_publ_section_title
;
 Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional
 Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]&#x00B7;H2O and
 Cs[UO2Ga(PO4)2]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              300
_journal_page_last               305
_journal_paper_doi               10.1021/ic048638p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cs Ga O10 P2 U'
_chemical_formula_weight         662.60
_chemical_name_common            'Cesium Uranyl Gallium Phosphate'
_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                66.6420(10)
_cell_angle_beta                 70.5630(10)
_cell_angle_gamma                84.003(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7765(6)
_cell_length_b                   8.5043(7)
_cell_length_c                   8.9115(7)
_cell_measurement_temperature    193(2)
_cell_volume                     509.96(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    4.315
_cod_duplicate_entry             4308369
_cod_database_code               4300904
A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
Richards, Philip I.; Steiner, Alexander; Inorganic Chemistry 44 (2005) 275–281; doi:10.1021/ic048665f

data_4300905
_publ_section_title
;
 A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              275
_journal_page_last               281
_journal_paper_doi               10.1021/ic048665f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C43 H74 Cl3 N9 P6'
_chemical_formula_weight         1009.28
_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                 91.729(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.132(4)
_cell_length_b                   16.755(4)
_cell_length_c                   19.004(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5135(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.306
_cod_duplicate_entry             4308370
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300905
A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
Richards, Philip I.; Steiner, Alexander; Inorganic Chemistry 44 (2005) 275–281; doi:10.1021/ic048665f

data_4300906
_publ_section_title
;
 A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              275
_journal_page_last               281
_journal_paper_doi               10.1021/ic048665f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C54 H110 N12 P6'
_chemical_formula_weight         1113.36
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4414(6)
_cell_length_b                   24.2507(14)
_cell_length_c                   12.2069(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3210.0(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.152
_cod_duplicate_entry             4308371
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300906
A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
Richards, Philip I.; Steiner, Alexander; Inorganic Chemistry 44 (2005) 275–281; doi:10.1021/ic048665f

data_4300907
_publ_section_title
;
 A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              275
_journal_page_last               281
_journal_paper_doi               10.1021/ic048665f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H70 Cl4 N9 P3 Sb2'
_chemical_formula_weight         1107.22
_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                 114.263(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.723(3)
_cell_length_b                   12.771(2)
_cell_length_c                   19.949(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4813.2(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.528
_cod_duplicate_entry             4308372
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300907
Synthesis of a Vanadium(III) Tris(arylthiolato) Complex and Its Reactions with Azide and Azo Compounds: Formation of a Sulfenamide Complex via Cleavage of an Azo NN Bond
Komuro, Takashi; Matsuo, Tsukasa; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Inorganic Chemistry 44 (2005) 175–177; doi:10.1021/ic048721c

data_4300938
_publ_section_title
;
 Synthesis of a Vanadium(III) Tris(arylthiolato) Complex and Its Reactions
 with Azide and Azo Compounds: Formation of a Sulfenamide Complex via
 Cleavage of an Azo NN Bond
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              175
_journal_page_last               177
_journal_paper_doi               10.1021/ic048721c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C43 H80 O1.50 S3 Si7 V '
_chemical_formula_sum            'C43 H80 O1.5 S3 Si7 V'
_chemical_formula_weight         964.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.358(8)
_cell_angle_beta                 78.335(8)
_cell_angle_gamma                90.500(9)
_cell_formula_units_Z            2
_cell_length_a                   10.043(3)
_cell_length_b                   11.654(3)
_cell_length_c                   25.125(7)
_cell_measurement_temperature    173.1
_cell_volume                     2816.8(14)
_exptl_crystal_density_diffrn    1.137
_cod_duplicate_entry             4308373
_cod_original_formula_sum        'C43 H80 O1.50 S3 Si7 V '
_cod_database_code               4300938