Bis(tetraphenylphosphonium) (hexasulfido-2κ^2^<i>S</i>^1^,<i>S</i>^6^)di-μ-sulfido-disulfido-1κ^2^<i>S</i>-tungsten(VI)zinc(II) acetone solvate
Beheshti, Azizolla; Clegg, William; Dale, Sophie H.; Hyvadi, Reza; Acta Crystallographica Section C 65 (2009) m331–m332; doi:10.1107/S0108270109029072

data_2017288
_publ_section_title
;Bis(tetraphenylphosphonium)
 (hexasulfido-2\k^2^<i>S</i>^1^,<i>S</i>^6^)di-\m-sulfido-disulfido-1\k^2^<i>S</i>-tungsten(VI)zinc(II)
 acetone solvate
;
_journal_coeditor_code           FG3117
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m331
_journal_page_last               m332
_journal_paper_doi               10.1107/S0108270109029072
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C24 H20 P)2 [W Zn S4 (S6)], C3 H6 O'
_chemical_formula_moiety         '2(C24 H20 P +), S10 W Zn 2-, C3 H6 O'
_chemical_formula_sum            'C51 H46 O P2 S10 W Zn'
_chemical_formula_weight         1306.64
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) (hexasulfido-2\k^2^<i>S</i>^1^,<i>S</i>^6^)di-
\m-sulfido-disulfido-1\k^2^<i>S</i>-tungsten(VI)zinc(II) acetone solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.212(3)
_cell_length_b                   11.3211(9)
_cell_length_c                   15.1140(13)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.22
_cell_volume                     5340.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40633
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.292
_refine_diff_density_min         -3.270
_refine_ls_abs_structure_details 'Flack (1983), 4973 Friedel pairs'
_refine_ls_abs_structure_Flack   0.058(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+12.3406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9214
_reflns_number_total             10420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3117.cif
_cod_data_source_block           I
_cod_database_code               2017288
_cod_database_fobs_code          2017288