Tris(diphenylpropylphosphine-κ<i>P</i>)-μ~2~-iodido-tri-μ~3~-sulfido-sulfidotricopper(I)tungsten(VI)
Tang, Guodong; Acta Crystallographica Section E 64 (2008) m1421–; doi:10.1107/S1600536808030390

data_2219850
_publ_section_title
Tris(diphenylpropylphosphine-\k<i>P</i>)-\m~2~-iodido-tri-\m~3~-sulfido-sulfidotricopper(I)tungsten(VI)
_journal_coeditor_code           GK2166
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_paper_doi               10.1107/S1600536808030390
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 W I S4 (C15 H17 P)3]'
_chemical_formula_moiety         'C45 H51 Cu3 I P3 S4 W'
_chemical_formula_sum            'C45 H51 Cu3 I P3 S4 W'
_chemical_formula_weight         1314.38
_chemical_name_systematic
;
Tris(diphenylpropylphosphine-\k<i>P</i>)-\m~2~-iodido-tri-\m~3~-sulfido-
sulfidotricopper(I)tungsten(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2000)'
_cell_angle_alpha                86.491(6)
_cell_angle_beta                 77.568(5)
_cell_angle_gamma                74.103(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7161(10)
_cell_length_b                   13.1040(13)
_cell_length_c                   17.1958(15)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     2479.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24291
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+3.084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                7765
_reflns_number_total             9073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2166.cif
_cod_data_source_block           I
_cod_database_code               2219850
_cod_database_fobs_code          2219850