LMucko/crystallography-open-database huggingface dataset:
Synthesis and Characterization of Oxidized W~6~S~8~L~6~ Clusters
Hill, L. I.; Jin, Song; Zhou, Ran; Venkataraman, D.; DiSalvo, F. J.; Inorganic Chemistry 40 (2001) 2660–2665; doi:10.1021/ic001099d

data_2000031
_publ_section_title
;
 Synthesis and Characterization of Oxidized W~6~S~8~L~6~ Clusters
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2660
_journal_page_last               2665
_journal_paper_doi               10.1021/ic001099d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H106 F6 O2 P7 S8 W6'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.9117(1)
_cell_length_b                   13.9117(1)
_cell_length_c                   32.4106(2)
_cell_volume                     5432.230
_diffrn_ambient_temperature      163
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.147
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0451
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2000031
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000032
_publ_contact_author
; 
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_contact_author_fax         607-255-4137
_publ_contact_author_phone       607-255-7238
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C72 H162 P6 S8 W6'
_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                 103.324(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6648(12)
_cell_length_b                   19.8619(9)
_cell_length_c                   20.1365(10)
_cell_volume                     9599.133
_diffrn_ambient_temperature      163
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.781
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.025
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000032
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000033
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C114 H96 P6 S8 W6'
_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                96.3869(9)
_cell_angle_beta                 93.7166(10)
_cell_angle_gamma                92.1225(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6107(6)
_cell_length_b                   16.6282(7)
_cell_length_c                   21.2344(9)
_cell_volume                     5110.993
_diffrn_ambient_temperature      173
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_gt          0.0368
_cod_database_code               2000033
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000034
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C54 H78 N6 S8 W6'
_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                111.5324(11)
_cell_angle_beta                 110.3392(11)
_cell_angle_gamma                93.1387(11)
_cell_formula_units_Z            1
_cell_length_a                   12.1751(6)
_cell_length_b                   12.5456(6)
_cell_length_c                   12.7678(6)
_cell_volume                     1663.415
_diffrn_ambient_temperature      173
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_description       rod
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_gt          0.0412
_cod_database_code               2000034
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000035
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C51.4 H91.6 N11 O7.3 S8 W6'
_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                 104.284(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8105(13)
_cell_length_b                   18.5419(17)
_cell_length_c                   25.108(2)
_cell_volume                     6681.867
_diffrn_ambient_temperature      173
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.327
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.0304
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000035
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000036
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H30 N6 S8 W6'
_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                103.732(1)
_cell_angle_beta                 116.622(1)
_cell_angle_gamma                106.265(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0847(5)
_cell_length_b                   9.1602(5)
_cell_length_c                   9.5660(5)
_cell_volume                     619.100
_diffrn_ambient_temperature      173
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.147
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.0444
_cod_database_code               2000036
Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds
Jin, Song; Zhou, Ran; Scheuer, E. M.; Adamchuk, J.; Rayburn, L. L.; Disalvo, F. J.; Inorganic Chemistry 40 (2001) 2666–2674; doi:10.1021/ic001314q

data_2000037
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Studies of
 W~6~S~8~L~6~ Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H88 N8 S8 W6'
_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                 99.703(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1036(4)
_cell_length_b                   20.8216(3)
_cell_length_c                   11.497
_cell_volume                     5451.559
_diffrn_ambient_temperature      173
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    2.369
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_gt          0.0325
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000037
Lithium-Mediated Organofluorine Hydrogen Bonding: Structure of Lithium Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate Tetrahydrate
Golden, Josh H.; Mutolo, Paul F.; Lobkovsky, Emil B.; DiSalvo, Francis J.; Inorganic Chemistry 33 (1994) 5374–5375; doi:10.1021/ic00102a004

data_2000038
_publ_section_title
;
 Lithium-Mediated Organofluorine Hydrogen Bonding: Structure of Lithium
 Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate Tetrahydrate
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5374
_journal_page_last               5375
_journal_paper_doi               10.1021/ic00102a004
_journal_volume                  33
_journal_year                    1994
_chemical_formula_sum            'C32 H20 B F24 Li O4'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.004(2)
_cell_length_b                   16.004(2)
_cell_length_c                   14.988(3)
_cell_volume                     3838.847
_diffrn_ambient_temperature      173.15
_exptl_crystal_colour            'pale amber'
_exptl_crystal_density_diffrn    1.63
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.0556
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C32 H20 B1 F24 Li1 O4'
_cod_database_code               2000038
Synthesis and Characterization of cis-[Mo~6~Cl~8~(Cl~4~)(P(C~2~H~5~)~3~)~2~] · 2THF
Ehrlich, Grant M.; Deng, Haibin; Hill, Laurie I.; Steigerwald, M. L.; Squattrito, Philip J.; DiSalvo, Francis J.; Inorganic Chemistry 34 (1995) 2480–2482; doi:10.1021/ic00113a036

data_2000039
_publ_section_title
;
 Synthesis and Characterization of cis-[Mo~6~Cl~8~(Cl~4~)(P(C~2~H~5~)~3~)~2~]
 &#x00B7; 2THF
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2480
_journal_page_last               2482
_journal_paper_doi               10.1021/ic00113a036
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'C20 H46 Cl12 Mo6 O2 P2'
_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
_cell_angle_beta                 93.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.342(3)
_cell_length_b                   15.176(3)
_cell_length_c                   13.515(3)
_cell_volume                     2117.112
_diffrn_ambient_temperature      252.15
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.167
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.037
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2000039
Synthesis, Structure, and Characterization of N-Ligated W~6~S~8~L~6~ Cluster Complexes
Ehrlich, Grant M.; Warren, Christopher J.; Vennos, Deborah A.; Ho, Douglas M.; Haushalter, Robert C.; DiSalvo, Francis J.; Inorganic Chemistry 34 (1995) 4454–4459; doi:10.1021/ic00121a025

data_2000040
_publ_section_title
;
 Synthesis, Structure, and Characterization of N-Ligated W~6~S~8~L~6~
 Cluster Complexes
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4454
_journal_page_last               4459
_journal_paper_doi               10.1021/ic00121a025
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'C30 H30 N6 S8 W6'
_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                114.43(3)
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                109.07(3)
_cell_formula_units_Z            1
_cell_length_a                   9.404(2)
_cell_length_b                   10.725(5)
_cell_length_c                   11.905(6)
_cell_volume                     1018.604
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.99
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.0525
_cod_database_code               2000040
Preparation and Structure of [Mo~6~Cl~8~(CH~3~CN)~6~](SbCl~6~)~4~ · 2EtOH
Ehrlich, Grant M.; Warren, Christopher J.; Haushalter, Robert C.; DiSalvo, Francis J.; Inorganic Chemistry 34 (1995) 4284–4286; doi:10.1021/ic00120a042

data_2000041
_publ_section_title
;
 Preparation and Structure of [Mo~6~Cl~8~(CH~3~CN)~6~](SbCl~6~)~4~ &#x00B7;
 2EtOH
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4284
_journal_page_last               4286
_journal_paper_doi               10.1021/ic00120a042
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'C16 H30 Cl32 Mo6 N6 O2 Sb4'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.043(8)
_cell_length_b                   21.253(7)
_cell_length_c                   13.188(6)
_cell_volume                     7019.166
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.397
_refine_ls_R_factor_gt           0.066
_refine_ls_wR_factor_gt          0.066
_cod_database_code               2000041
Synthesis, Structure, and Characterization of N-Ligated W~6~S~8~L~6~ Cluster Complexes
Ehrlich, Grant M.; Warren, Christopher J.; Vennos, Deborah A.; Ho, Douglas M.; Haushalter, Robert C.; DiSalvo, Francis J.; Inorganic Chemistry 34 (1995) 4454–4459; doi:10.1021/ic00121a025

data_2000042
_publ_section_title
;
 Synthesis, Structure, and Characterization of N-Ligated W~6~S~8~L~6~
 Cluster Complexes
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4454
_journal_page_last               4459
_journal_paper_doi               10.1021/ic00121a025
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'C54 H78 N6 S8 W6'
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.752(6)
_cell_length_b                   26.752(6)
_cell_length_c                   9.436(3)
_cell_volume                     6753.057
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    2.135
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.028
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2000042
The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Jin, Song; Adamchuk, Jennifer; Xiang, Bosong; DiSalvo, Francis J.; Journal of the American Chemical Society 124 (2002) 9229–9240; doi:10.1021/ja0257873

data_2000043
_publ_section_title
;
 The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application
 to the Chemistry of Octahedral Tungsten Sulfide Clusters
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9229
_journal_page_last               9240
_journal_paper_doi               10.1021/ja0257873
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C69 H98 N5 P S8 W6'
_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                 91.4768(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1816(4)
_cell_length_b                   15.9178(4)
_cell_length_c                   29.4907(8)
_cell_volume                     7593.558
_diffrn_ambient_temperature      173
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_gt          0.0571
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C69 H98 N5 P1 S8 W6'
_cod_database_code               2000043
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo; Journal of the American Chemical Society 124 (2002) 9229–9240; doi:

data_2000044
_publ_contact_author
;
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853, USA
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_contact_author_fax         607-255-4137
_publ_contact_author_phone       607-255-7238
_publ_section_title
;
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the
Chemistry of Octahedral Tungsten Sulfide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9229
_journal_page_last               9240
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C42 H86 N2 P4 S8 W6'
_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                 95.542(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8389(12)
_cell_length_b                   19.4806(14)
_cell_length_c                   20.0882(15)
_cell_volume                     6169.267
_diffrn_ambient_temperature      173
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       wedge
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0388
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000044
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Song Jin; Jennifer Adamchuk; Bosong Xiang; Francis J. DiSalvo; Journal of the American Chemical Society 124 (2002) 9229–9240; doi:10.1021/ja0257873

data_2000045
_publ_contact_author
; 
Prof. Francis J. DiSalvo
Department of Chemistry and Chemical Biology
Cornell University 
Ithaca, NY 14853, USA
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_contact_author_fax         607-255-4137
_publ_contact_author_phone       607-255-7238
_publ_section_title
;
The Dean-Evans Relation in 31P NMR Spectroscopy and Its Application to the
Chemistry of Octahedral Tungsten Sulfide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9229
_journal_page_last               9240
_journal_paper_doi               10.1021/ja0257873
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C40 H83 N2 P5 S8 W6'
_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                112.39(2)
_cell_angle_beta                 92.58(2)
_cell_angle_gamma                90.68(3)
_cell_formula_units_Z            4
_cell_length_a                   12.024(3)
_cell_length_b                   21.356(5)
_cell_length_c                   25.107(5)
_cell_volume                     5952.079
_diffrn_ambient_temperature      173
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_gt          0.0712
_cod_database_code               2000045