LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0503884

data_4100115
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0503884
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         '(C12 H11 N O S6)2, AsF6'
_chemical_formula_sum            'C24 H22 As F6 N2 O2 S12'
_chemical_formula_weight         944.08
_chemical_name_common            '2 EDT-TTF-methyloxazoline(R)/1 AsF6'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                83.197(14)
_cell_angle_beta                 86.638(14)
_cell_angle_gamma                85.548(14)
_cell_formula_units_Z            1
_cell_length_a                   6.3918(7)
_cell_length_b                   7.5020(9)
_cell_length_c                   17.941(2)
_cell_measurement_temperature    293(2)
_cell_volume                     850.60(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.843
_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               4100115
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0503884

data_4100116
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0503884
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C12 H11 N O S6), As F6'
_chemical_formula_sum            'C24 H22 As F6 N2 O2 S12'
_chemical_formula_weight         944.20
_chemical_name_common            '2 EDT-TTF-methyloxazoline(S)/1 AsF6'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                83.130(14)
_cell_angle_beta                 86.579(14)
_cell_angle_gamma                85.520(14)
_cell_formula_units_Z            1
_cell_length_a                   6.3962(7)
_cell_length_b                   7.4884(9)
_cell_length_c                   17.940(2)
_cell_measurement_temperature    293(2)
_cell_volume                     849.41(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.846
_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        'C24 H22 As1 F6 N2 O2 S12'
_cod_database_code               4100116
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0506410

data_4100117
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0506410
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H37 F3 O3 P2 Ru S'
_chemical_formula_weight         793.75
_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                 92.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4151(19)
_cell_length_b                   17.713(4)
_cell_length_c                   10.369(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1727.9(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.526
_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               4100117
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0506410

data_4100118
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0506410
_journal_year                    2005
_chemical_formula_sum            'C42 H46 F3 N O4 P2 Ru S'
_chemical_formula_weight         880.87
_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                96.64(3)
_cell_angle_beta                 102.89(3)
_cell_angle_gamma                97.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.976(2)
_cell_length_b                   11.496(2)
_cell_length_c                   16.223(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1955.7(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.496
_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               4100118
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050938y

data_4100119
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050938y
_journal_year                    2005
_chemical_formula_sum            'C54 H120 Co K O9 Si8'
_chemical_formula_weight         1236.25
_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                93.177(5)
_cell_angle_beta                 94.693(6)
_cell_angle_gamma                95.974(6)
_cell_formula_units_Z            2
_cell_length_a                   14.2630(18)
_cell_length_b                   15.8900(16)
_cell_length_c                   16.2050(15)
_cell_measurement_temperature    120.0(1)
_cell_volume                     3632.9(7)
_diffrn_ambient_temperature      120.0(1)
_exptl_crystal_density_diffrn    1.130
_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               4100119
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050938y

data_4100120
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050938y
_journal_year                    2005
_chemical_formula_sum            'C64 H136 Co K N2 O10 Si8'
_chemical_formula_weight         1416.50
_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                91.686(3)
_cell_angle_beta                 103.374(3)
_cell_angle_gamma                100.456(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9740(7)
_cell_length_b                   16.1730(9)
_cell_length_c                   20.1670(7)
_cell_measurement_temperature    120.0(1)
_cell_volume                     4037.2(3)
_diffrn_ambient_temperature      120.0(1)
_exptl_crystal_density_diffrn    1.165
_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               4100120
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja042318n

data_4100121
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042318n
_journal_year                    2005
_chemical_formula_sum            'C51 H82 B F4 N2 O1.5 P2 Ru'
_chemical_formula_weight         997.01
_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                75.0160(10)
_cell_angle_beta                 83.9360(10)
_cell_angle_gamma                89.9590(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6055(11)
_cell_length_b                   18.4233(15)
_cell_length_c                   21.0690(17)
_cell_measurement_temperature    100(2)
_cell_volume                     5071.1(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.306
_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        'C51 H82 B F4 N2 O1.50 P2 Ru'
_cod_database_code               4100121
Phosphepines: Convenient Access to Phosphinidene Complexes
Borst, Mark L. G.; Bulo, R. E.; Winkel, Christiaan W.; Gibney, Daniele J.; Ehlers, Andreas W.; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050817y

data_4100122
_publ_section_title
;
Phosphepines: Convenient Access to Phosphinidene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050817y
_journal_year                    2005
_chemical_formula_moiety         'C21 H13 O5 P W'
_chemical_formula_sum            'C21 H13 O5 P W'
_chemical_formula_weight         560.13
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6552(3)
_cell_length_b                   10.3703(1)
_cell_length_c                   11.7614(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2031.42(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.831
_cod_database_code               4100122
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja050817y

data_4100123
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050817y
_journal_year                    2005
_chemical_formula_sum            'C23 H18 Mn O2 P'
_chemical_formula_weight         412.28
_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                 108.6597(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8819(1)
_cell_length_b                   10.2680(1)
_cell_length_c                   10.9361(1)
_cell_measurement_temperature    150(2)
_cell_volume                     944.939(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.449
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4100123
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100124
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H31 O4 S2 Cl1'
_chemical_formula_weight         615.20
_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                90.000000(0)
_cell_angle_beta                 109.542(5)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   14.4590(9)
_cell_length_b                   11.522(1)
_cell_length_c                   19.651(2)
_cell_measurement_temperature    298
_cell_volume                     3085.2(4)
_exptl_crystal_density_diffrn    1.324
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100124
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100125
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H29 O6 F2 Cl1'
_chemical_formula_weight         619.06
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            4
_cell_length_a                   11.8900(6)
_cell_length_b                   14.0860(4)
_cell_length_c                   17.8700(9)
_cell_measurement_temperature    200
_cell_volume                     2992.9(2)
_exptl_crystal_density_diffrn    1.374
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100125
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100126
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H29 O6 Cl1 S1'
_chemical_formula_weight         613.12
_space_group_IT_number           2
_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                78.168(1)
_cell_angle_beta                 78.935(2)
_cell_angle_gamma                79.867(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5140(2)
_cell_length_b                   15.3280(5)
_cell_length_c                   18.5310(6)
_cell_measurement_temperature    200
_cell_volume                     3109.6(2)
_exptl_crystal_density_diffrn    1.310
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100126
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100127
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C35 H29 O7 Cl1'
_space_group_IT_number           2
_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                101.128(9)
_cell_angle_beta                 102.83(1)
_cell_angle_gamma                102.734(5)
_cell_formula_units_Z            2
_cell_length_a                   11.335(2)
_cell_length_b                   11.064(2)
_cell_length_c                   13.066(1)
_cell_measurement_temperature    200
_cell_volume                     1507.1(4)
_exptl_crystal_density_diffrn    1.316
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100127
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100128
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C35 H31 Cl O8'
_chemical_formula_weight         615.08
_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                 114.277(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0620(8)
_cell_length_b                   20.078(1)
_cell_length_c                   11.4130(4)
_cell_measurement_temperature    273.2
_cell_volume                     3146.2(3)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.298
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100128
Synthesis and Characterization of Stable Hypervalent Carbon Compounds (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
Akiba, Kin-ya; Moriyama, Yuji; Mizozoe, Mitsuhiro; Inohara, Hideki; Nishii, Takako; Yamamoto, Yohsuke; Minoura, Mao; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Ishimura, Kazuya; Nagase, Shigeru; Journal of the American Chemical Society 127 (2005) 5893–5901; doi:10.1021/ja043802t

data_4100129
_publ_section_title
;
 Synthesis and Characterization of Stable Hypervalent Carbon Compounds
 (10-C-5) Bearing a 2,6-Bis(p-substituted phenyloxymethyl)benzene Ligand
;
_journal_coden_ASTM              JACSAT
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5893
_journal_page_last               5901
_journal_paper_doi               10.1021/ja043802t
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C29 F8 O4 P'
_chemical_formula_weight         595.28
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7300(5)
_cell_length_b                   14.6090(6)
_cell_length_c                   17.6890(7)
_cell_measurement_temperature    273.2
_cell_volume                     3289.7(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.202
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4100129