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_2018345
_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)2 (C2 H3 N)]'
_chemical_formula_moiety         'C30 H23 Cu2 N7 O4 S6'
_chemical_formula_sum            'C30 H23 Cu2 N7 O4 S6'
_chemical_formula_weight         865.0082
_chemical_name_systematic
;
(Acetonitrile-1\k<i>N</i>)[\m-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-
1:2\k^2^<i>S</i>:<i>S</i>][1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione-
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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.7390(10)
_cell_angle_beta                 89.4800(10)
_cell_angle_gamma                79.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.04660(10)
_cell_length_b                   13.8150(2)
_cell_length_c                   15.3621(2)
_cell_measurement_reflns_used    34323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0160
_cell_measurement_theta_min      3.5627
_cell_volume                     1675.21(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.926
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            97442
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         97442
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0557P)^2^+0.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                5570
_reflns_number_total             8285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3087.cif
_cod_data_source_block           I
_cod_database_code               2018345
_cod_database_fobs_code          2018345