Bis(2,1,3-benzoselenadiazole-κ<i>N</i>)dibromidocopper(II)
Fun, Hoong-Kun; Goh, Jia Hao; Maity, Annada C.; Goswami, Shyamaprosad; Acta Crystallographica Section E 67 (2011) m181–m182; doi:10.1107/S160053681005422X

data_2229225
_publ_section_title
;
 Bis(2,1,3-benzoselenadiazole-\k<i>N</i>)dibromidocopper(II)
;
_journal_coeditor_code           SJ5081
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m181
_journal_page_last               m182
_journal_paper_doi               10.1107/S160053681005422X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Br2 (C6 H4 N2 Se)2]'
_chemical_formula_moiety         'C12 H8 Br2 Cu1 N4 Se2'
_chemical_formula_sum            'C12 H8 Br2 Cu N4 Se2'
_chemical_formula_weight         589.50
_chemical_name_systematic
;
Bis(2,1,3-benzoselenadiazole-\k<i>N</i>)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                94.6270(10)
_cell_angle_beta                 109.6400(10)
_cell_angle_gamma                102.6900(10)
_cell_formula_units_Z            2
_cell_length_a                   8.34060(10)
_cell_length_b                   9.58530(10)
_cell_length_c                   10.29080(10)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      39.80
_cell_measurement_theta_min      2.13
_cell_volume                     745.165(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47530
_diffrn_reflns_theta_full        39.80
_diffrn_reflns_theta_max         39.80
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.708
_exptl_absorpt_correction_T_max  0.5500
_exptl_absorpt_correction_T_min  0.0636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                6854
_reflns_number_total             9041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5081.cif
_cod_data_source_block           I
_cod_original_cell_volume        745.165(14)
_cod_database_code               2229225
_cod_database_fobs_code          2229225