Dichloro(3,4,5,6-tetramethylthio-1,3-benzodithiazole-2-thione-<i>S</i>^5^,<i>S</i>^6^)copper(II)
Dai, Jie; Bian, Guo-qing; Zhou, Min-Yan; Maekawa, Masahiko; Munakata, Megumu; Acta Crystallographica Section C 55 (1999) IUC9900166–; doi:10.1107/S0108270199098364

data_2009339
_publ_section_title
Dichloro(3,4,5,6-tetramethylthio-1,3-benzodithiazole-2-thione-<i>S</i>^5^,<i>S</i>^6^)copper(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900166
_journal_paper_doi               10.1107/S0108270199098364
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C11 H12 S7) Cl2] '
_chemical_formula_moiety         'C11 H12 Cl2 Cu S7 '
_chemical_formula_sum            'C11 H12 Cl2 Cu S7'
_chemical_formula_weight         503.09
_chemical_name_systematic
; [1,3-dithiol-4,5-(3,4,5,6-tetramethylthio)-benzo-2-ylidnene,
dichloro-Copper(II)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source
'International Tables for Crystallography (1992, Vol. C)'
_cell_angle_alpha                90
_cell_angle_beta                 107.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.919(4)
_cell_length_b                   9.211(4)
_cell_length_c                   14.856(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.2
_cell_volume                     1814.5(11)
_computing_cell_refinement       'Rigaku/AFC diffractometer control software'
_computing_data_collection       'Rigaku/AFC diffractometer control software'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
'SAPI91 (Fan, 1991) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4603
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.13
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4166
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^2^]'
_refine_ls_weighting_scheme      cacl
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2731
_reflns_number_total             4166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0149.cif
_cod_data_source_block           I
_cod_original_cell_volume        1814.6(9)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C11 H12 Cl2 Cu S7 '
_cod_database_code               2009339
_cod_database_fobs_code          2009339