Bis[2-(1<i>H</i>-benzotriazol-1-yl)acetonitrile-κ<i>N</i>^3^]dibromidocopper(II)
Wang, Wei; Acta Crystallographica Section E 64 (2008) m998–; doi:10.1107/S1600536808019260

data_2219079
_publ_section_title
Bis[2-(1<i>H</i>-benzotriazol-1-yl)acetonitrile-\k<i>N</i>^3^]dibromidocopper(II)
_journal_coeditor_code           KP2178
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m998
_journal_paper_doi               10.1107/S1600536808019260
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Br2 (C8 H6 N4)2]'
_chemical_formula_moiety         'C16 H12 Br2 Cu N8'
_chemical_formula_sum            'C16 H12 Br2 Cu N8'
_chemical_formula_weight         539.70
_chemical_name_systematic
;
Bis[2-(1<i>H</i>-benzotriazol-1-yl)acetonitrile-\kN^3^]dibromidocopper(II)
;
_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                116.04(3)
_cell_angle_beta                 105.86(3)
_cell_angle_gamma                100.74(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9034(16)
_cell_length_b                   8.1434(16)
_cell_length_c                   8.7849(18)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.57
_cell_measurement_theta_min      6.22
_cell_volume                     456.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 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      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             263
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         3.133
_refine_diff_density_min         -1.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1128P)^2^+5.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                1809
_reflns_number_total             2095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2178.cif
_cod_data_source_block           I
_cod_database_code               2219079
_cod_database_fobs_code          2219079