Bis[2-(2-hydroxy-3-methoxyphenyl)benzimidazolium] tetrachloridocuprate(II) methanol disolvate
Ruiting Xue; Meiju Niu; Jianmin Dou; Daqi Wang; Acta Crystallographica Section E 64 (2008) m211–m211; doi:10.1107/S1600536807066214

data_2217082
_publ_section_title
;
 Bis[2-(2-hydroxy-3-methoxyphenyl)benzimidazolium]
 tetrachloridocuprate(II) methanol disolvate
;
_journal_coeditor_code           HB2652
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_page_last               m211
_journal_paper_doi               10.1107/S1600536807066214
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C14 H13 N2 O2)2 [Cu Cl4] , 2C H4 O'
_chemical_formula_moiety         '2C14 H13 N2 O2 + , Cu Cl4 2- , 2C H4 O'
_chemical_formula_sum            'C30 H34 Cl4 Cu N4 O6'
_chemical_formula_weight         751.95
_chemical_name_systematic
;
Bis[2-(2-hydroxy-3-methoxyphenyl)benzimidazolium] tetrachloridocuprate(II)
methanol disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.406(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.992(2)
_cell_length_b                   9.9694(16)
_cell_length_c                   19.849(3)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.520
_cell_measurement_theta_min      2.370
_cell_volume                     3358.0(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8468
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0475P)^2^+3.5756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2273
_reflns_number_total             2968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2652.cif
_cod_data_source_block           I
_cod_original_cell_volume        3358.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217082
_cod_database_fobs_code          2217082