The conformations of two copper(I) complexes of 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione and thiosaccharinate
Dennehy, Mariana; Quinzani, Oscar V.; Faccio, Ricardo; Freire, Eleonora; Mombrú, Álvaro W.; Acta Crystallographica Section C 68 (2012) m12–m16; doi:10.1107/S0108270111052036

data_2018346
_publ_section_title
;
 The conformations of two copper(I) complexes of
 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione and thiosaccharinate
;
_journal_coeditor_code           FN3087
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m12
_journal_page_last               m16
_journal_paper_doi               10.1107/S0108270111052036
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C7 H4 N O2 S2)2 (C7 H6 N2 S)3]'
_chemical_formula_moiety         'C35 H26 Cu2 N8 O4 S7'
_chemical_formula_sum            'C35 H26 Cu2 N8 O4 S7'
_chemical_formula_weight         974.14
_chemical_name_systematic
;
[\m-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-
1:2\k^2^<i>S</i>:<i>S</i>]bis[1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione]-
1\k<i>S</i>;2\k<i>S</i>-bis(\m-1,1-dioxo-1\l^6^,2-benzothiazole-3-thiolato)-
1:2\k^2^<i>S</i>^3^:<i>N</i>;1:2\k^2^<i>S</i>^3^:<i>S</i>^3^-
dicopper(I)(<i>Cu</i>---<i>Cu</i>)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.135(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2395(12)
_cell_length_b                   10.2731(10)
_cell_length_c                   29.536(15)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9622
_cell_measurement_theta_min      3.6666
_cell_volume                     4011(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Mercury [Version 1.4.2 (Build 2); Macrae <i>et al.</i>, 2008]'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Oxford Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18885
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         97442
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_correction_T_min  0.8143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0565P)^2^+0.3051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                4863
_reflns_number_total             8812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3087.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018346