Bis[3-allyl-1-(4-cyanobenzyl)-2-methylbenzimidazolium] di-μ-bromido-bis[bromidocuprate(I)]
Xu, Guang-Hai; Wang, Wei; Acta Crystallographica Section E 64 (2008) m1198–; doi:10.1107/S1600536808026937

data_2219365
_publ_section_title
;
 Bis[3-allyl-1-(4-cyanobenzyl)-2-methylbenzimidazolium]
 di-\m-bromido-bis[bromidocuprate(I)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1198
_journal_paper_doi               10.1107/S1600536808026937
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C19 H18 N3)2 [Cu2 Br4]'
_chemical_formula_moiety         '2(C19 H18 N3 +), Cu2 Br4 2-'
_chemical_formula_sum            'C38 H36 Br4 Cu2 N6'
_chemical_formula_weight         1023.44
_chemical_name_systematic
;
Bis(3-allyl-1-(4-cyanobenzyl)-2-methylbenzimidazolium) 
di-\m-bromido-bis[bromidocuprate(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           SHELXL-97
_cell_angle_alpha                87.27(2)
_cell_angle_beta                 69.990(17)
_cell_angle_gamma                81.41(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6407(5)
_cell_length_b                   10.1029(11)
_cell_length_c                   11.0389(6)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.8290
_cell_volume                     998.93(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku, SCXmini diffractometer'
_diffrn_measurement_method       '\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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10227
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.83
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    5.099
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2765
_reflns_number_total             4517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2513.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2219365
_cod_database_fobs_code          2219365