Tris(tetraethylammonium) tris(μ~3~-sulfido)bis[bromocopper(I)][dibromocopper(I)]oxomolybdate(VI) acetone solvate
Beheshti, Azizolla; Brooks, Neil R.; Clegg, William; Khorrmdin, Rahman; Acta Crystallographica Section E 60 (2004) m231–m233; doi:10.1107/S1600536804001722

data_2203151
_publ_section_title
;
 Tris(tetraethylammonium)
 tris(\m~3~-sulfido)bis[bromocopper(I)][dibromocopper(I)]oxomolybdate(VI)
 acetone solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m231
_journal_page_last               m233
_journal_paper_doi               10.1107/S1600536804001722
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety
'3 C8 H20 N +,Br3.42 Cl0.58 Cu3 Mo O S3 3-, C3 H6 O'
_chemical_formula_sum            'C27 H66 Br3.42 Cl0.58 Cu3 Mo N3 O2 S3'
_chemical_formula_weight         1141.42
_chemical_name_systematic
;
 ?
;
_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'
_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                 93.224(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2654(10)
_cell_length_b                   17.8039(18)
_cell_length_c                   17.288(2)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.5
_cell_volume                     4383.9(7)
_computing_cell_refinement       'EvalCCD (Duisenberg et al., 2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD and ROTWIN (Pink & Young, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_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 diffractometer'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6309
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.971
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0173P)^2^+40P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5046
_reflns_number_total             6309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6401.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203151
_cod_database_fobs_code          2203151