μ~3~-Iodido-tri-μ~3~-sulfido-tris[(triphenylphosphine)silver(I)][thioxotungsten(VI)] dichloromethane 0.45-solvate
Beheshti, Azizolla; Clegg, William; Dale, Sophie H.; Hyvadi, Reza; Acta Crystallographica Section E 63 (2007) m1990–m1991; doi:10.1107/S1600536807030218

data_2214330
_publ_section_title
;\m~3~-Iodido-tri-\m~3~-sulfido-tris[(triphenylphosphine)silver(I)][thioxotungsten(VI)]
 dichloromethane 0.45-solvate
;
_journal_coeditor_code           LH2438
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1990
_journal_page_last               m1991
_journal_paper_doi               10.1107/S1600536807030218
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[W Ag3 I S4 (C18 H15 P)3], 0.45C H2 Cl2'
_chemical_formula_moiety         'C54 H45 Ag3 I P3 S4 W, 0.45(C H2 Cl2)'
_chemical_formula_sum            'C54.45 H45.9 Ag3 Cl0.9 I P3 S4 W'
_chemical_formula_weight         1587.63
_chemical_name_systematic
;
\m~3~-Iodido-tri-\m~3~-sulfido-
tris[(triphenylphosphine)silver(I)][thioxotungsten(VI)] dichloromethane
0.45-solvate
;
_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           SHELXL-97
_cell_angle_alpha                74.671(8)
_cell_angle_beta                 87.659(11)
_cell_angle_gamma                63.692(10)
_cell_formula_units_Z            2
_cell_length_a                   12.113(3)
_cell_length_b                   13.3231(14)
_cell_length_c                   20.0301(14)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     2783.7(8)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38642
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.984
_refine_ls_extinction_coef       0.00081(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         12444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.8123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                10245
_reflns_number_total             12444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2438.cif
_cod_data_source_block           I
_cod_database_code               2214330
_cod_database_fobs_code          2214330