A W‒Ag‒Se cluster compound: (μ~3~-bromo)(μ~3~-tetraselenidotungstide)tris(triphenylphosphinesilver) ethanol solvate, [(μ~3~-Br)(μ~3~-WSe~4~)(AgPPh~3~)~3~]^.^EtOH
Zhang, Qianfeng; Xin, Xinquan; Hong, Maochun; Cao, Rong; S.Shanmuga Sundara Raj; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 726–728; doi:10.1107/S0108270199000207

data_2008481
_publ_section_title
;
 A W--Ag--Se cluster compound:
 (\m~3~-bromo)(\m~3~-tetraselenidotungstide)tris(triphenylphosphinesilver)
 ethanol solvate, [(\m~3~-Br)(\m~3~-WSe~4~)(AgPPh~3~)~3~]^.^EtOH
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              726
_journal_page_last               728
_journal_paper_doi               10.1107/S0108270199000207
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ag3 W Br Se4 (C18 H15 P)3], C2 H6 O'
_chemical_formula_moiety         'C54 H45 Ag3 Br P3 Se4 W: C2H5OH'
_chemical_formula_sum            'C56 H51 Ag3 Br O P3 Se4 W'
_chemical_formula_weight         1736.09
_chemical_name_systematic
;
A W-Ag-Se Cluster Compound,
(\m~3~-bromine)(\m~3~-tetraselenidotungstide)tris(triphenylphosphinesilver)-
ethanol [(\m~3~-Br)(\m~3~-WSe~4~)(AgPPh~3~)~3~]^.^EtOH
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.440(10)
_cell_angle_beta                 88.710(10)
_cell_angle_gamma                63.800(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3360(10)
_cell_length_b                   13.4470(10)
_cell_length_c                   20.0240(10)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.95
_cell_volume                     2869.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       16
_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       0
_diffrn_reflns_number            18940
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    6.360
_exptl_absorpt_correction_T_max  0.131
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.346
_refine_diff_density_min         -2.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.041
_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^)+(0.0410P)^2^+8.4051P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                10443
_reflns_number_total             12806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1390.cif
_cod_data_source_block           9806m
_cod_original_cell_volume        2869.7(2)
_cod_database_code               2008481
_cod_database_fobs_code          2008481