Tris(μ~4~-azepane-1-carbodithioato)bis(μ~3~-azepane-1-carbodithioato)-μ~9~-bromido-tetra-μ~2~-bromido-octacopper(I)copper(II)
Okubo, Takashi; Anma, Haruho; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi; Acta Crystallographica Section E 69 (2013) m275–m276; doi:10.1107/S1600536813009938

data_2237905
_publ_section_title
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 Tris(\m~4~-azepane-1-carbodithioato)bis(\m~3~-azepane-1-carbodithioato)-\m~9~-bromido-tetra-\m~2~-bromido-octacopper(I)copper(II)
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_journal_coeditor_code           IS5263
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_page_last               m276
_journal_paper_doi               10.1107/S1600536813009938
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu9 Br5 (C7 H12 N S2)5]'
_chemical_formula_moiety         'C35 H60 Br5 Cu9 N5 S10'
_chemical_formula_sum            'C35 H60 Br5 Cu9 N5 S10'
_chemical_formula_weight         1842.93
_chemical_name_systematic
Tris(\m~4~-azepane-1-carbodithioato)bis(\m~3~-azepane-1-carbodithioato)-\m~9~-bromido-tetra-\m~2~-bromido-octacopper(I)copper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.0411(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.5728(6)
_cell_length_b                   19.5997(7)
_cell_length_c                   22.9708(8)
_cell_measurement_reflns_used    39225
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     5412.0(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50620
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.586
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3604.00
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12284
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                10468
_reflns_number_total             12284
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5263.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237905
_cod_database_fobs_code          2237905