Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium} tetrabromidocuprate(II) dihydrate
Manjunatha, M. N.; Ziaulla, Mohamed; Sankolli, Ravish; Begum, Noor Shahina; Nagasundara, K. R.; Acta Crystallographica Section E 67 (2011) m578–; doi:10.1107/S1600536811012840

data_2229982
_publ_section_title
;
 Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium}
 tetrabromidocuprate(II) dihydrate
;
_journal_coeditor_code           GK2356
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m578
_journal_paper_doi               10.1107/S1600536811012840
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C14 H13 N2 S)2 [Cu Br4], 2H2 O'
_chemical_formula_moiety         '2(C14 H13 N2 S +), Br4 Cu 2-, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Br4 Cu N4 O2 S2'
_chemical_formula_weight         901.86
_chemical_name_systematic
;
Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium}
tetrabromidocuprate(II) dihydrate
;
_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
_cell_angle_alpha                85.305(4)
_cell_angle_beta                 84.778(5)
_cell_angle_gamma                80.692(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6878(5)
_cell_length_b                   11.8358(7)
_cell_length_c                   18.5485(9)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.69
_cell_volume                     1654.74(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       \w
_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  0.1098
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27134
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    5.648
_exptl_absorpt_correction_T_max  0.4652
_exptl_absorpt_correction_T_min  0.4296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                3344
_reflns_number_total             5805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2356.cif
_cod_data_source_block           I
_cod_database_code               2229982
_cod_database_fobs_code          2229982