Hexabromidotetrakis(μ~3~-4-pyridiniumthiolato-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)hexacopper(I)
Wriedt, Mario; Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 63 (2007) m3145–m3145; doi:10.1107/S1600536807059855

data_2216323
_publ_section_title
Hexabromidotetrakis(\m~3~-4-pyridiniumthiolato-\k^3^<i>S</i>:<i>S</i>:<i>S</i>)hexacopper(I)
_journal_coeditor_code           BT2621
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3145
_journal_page_last               m3145
_journal_paper_doi               10.1107/S1600536807059855
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu6 Br6 (C5 H5 N S)4]'
_chemical_formula_moiety         'C20 H20 Br6 Cu6 N4 S4'
_chemical_formula_sum            'C20 H20 Br6 Cu6 N4 S4'
_chemical_formula_weight         1305.34
_chemical_name_systematic
;
Hexabromido-tetrakis(\m~3~-4-pyridiniumthiolato-\k^3^S)hexacopper(I)
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   15.3161(9)
_cell_length_b                   15.3161(9)
_cell_length_c                   13.2602(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      10.15
_cell_volume                     3110.6(3)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1998b)'
_computing_data_collection       'IPDS (Stoe & Cie, 1998b)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1998b)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13166
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.027
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.006
_refine_ls_extinction_coef       0.00071(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+16.8187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                1566
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2621.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2216323
_cod_database_fobs_code          2216323