Dibromido[1,1'-dibutyl-2,2'-(pentane-1,1-diyl)di-1<i>H</i>-benzimidazole]copper(II)
Stibrany, Robert T.; Potenza, Joseph A.; Acta Crystallographica Section E 66 (2010) m767–m768; doi:10.1107/S160053681002088X

data_2226580
_publ_section_title
;
 Dibromido[1,1'-dibutyl-2,2'-(pentane-1,1-diyl)di-1<i>H</i>-benzimidazole]copper(II)
;
_journal_coeditor_code           LH5058
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m767
_journal_page_last               m768
_journal_paper_doi               10.1107/S160053681002088X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Br2 (C27 H36 N4)]'
_chemical_formula_moiety         'C27 H36 Br2 Cu N4'
_chemical_formula_sum            'C27 H36 Br2 Cu N4'
_chemical_formula_weight         639.96
_chemical_melting_point          486
_chemical_name_systematic
;
Dibromido[1,1'-dibutyl-2,2'-(pentane-1,1-diyl)di-1<i>H</i>-
benzimidazole]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.636(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.521(2)
_cell_length_b                   14.604(3)
_cell_length_c                   13.881(2)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.24
_cell_volume                     2722.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25644
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.381
_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     310
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.7450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                4692
_reflns_number_total             5405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226580
_cod_database_fobs_code          2226580