Bis(diallylbenzimidazolium) tetrabromidocuprate(II)
Mys'kiv, Marian; Goreshnik, Evgeny; Acta Crystallographica Section E 64 (2008) m1075–; doi:10.1107/S1600536808023039

data_2218979
_publ_section_title
;
 Bis(diallylbenzimidazolium) tetrabromidocuprate(II)
;
_journal_coeditor_code           DN2367
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1075
_journal_paper_doi               10.1107/S1600536808023039
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C13 H15 N2)2 [Cu Br4]'
_chemical_formula_moiety         '2C13 H15 N2 + , Br4 Cu 2-'
_chemical_formula_sum            'C26 H30 Br4 Cu N4'
_chemical_formula_weight         781.69
_chemical_name_systematic
;
Bis(diallylbenzimidazolium) tetrabromidocuprate(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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.451(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8619(7)
_cell_length_b                   15.3447(7)
_cell_length_c                   18.3282(10)
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.865
_cell_measurement_theta_min      1.758
_cell_volume                     2944.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.81
_diffrn_measurement_device       'Rigaku Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24051
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    6.192
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0337P)^2^+3.822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4956
_reflns_number_total             6609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2367.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218979
_cod_database_fobs_code          2218979