Bis(benzimidazole-κ<i>N</i>^3^)bis(2-benzoylbenzoato-κ<i>O</i>)copper(II)
Yıldırım, M. Hakkı; Heren, Zerrin; Paşaoğlu, Hümeyra; Hıra, Derya; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) m638–m639; doi:10.1107/S1600536809017139

data_2221966
_publ_section_title
;
 Bis(benzimidazole-\k<i>N</i>^3^)bis(2-benzoylbenzoato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           CI2798
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m638
_journal_page_last               m639
_journal_paper_doi               10.1107/S1600536809017139
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C14 H9 O3)2 (C7 H6 N2)2]'
_chemical_formula_moiety         'C42 H30 Cu N4 O6'
_chemical_formula_sum            'C42 H30 Cu N4 O6'
_chemical_formula_weight         750.24
_chemical_name_systematic
;
Bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(2-benzoylbenzoato-
\k<i>O</i>)copper(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.111(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8692(6)
_cell_length_b                   7.4521(3)
_cell_length_c                   23.0874(15)
_cell_measurement_reflns_used    13271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.77
_cell_volume                     1862.61(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10706
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2987
_reflns_number_total             3859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2798.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221966
_cod_database_fobs_code          2221966