Dibromidobis(6-methyl-3-phenyl-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole-κ<i>N</i>^1^)copper(II)
Hui-Qin, Liu; Acta Crystallographica Section E 63 (2007) m2466–m2466; doi:10.1107/S1600536807042560

data_2215400
_publ_section_title
Dibromidobis(6-methyl-3-phenyl-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole-\k<i>N</i>^1^)copper(II)
_journal_coeditor_code           CF2132
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2466
_journal_page_last               m2466
_journal_paper_doi               10.1107/S1600536807042560
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Br2 (C10 H8 N4 S)2]'
_chemical_formula_moiety         'C20 H16 Br2 Cu N8 S2'
_chemical_formula_sum            'C20 H16 Br2 Cu N8 S2'
_chemical_formula_weight         655.89
_chemical_name_systematic
;
Dibromidobis(6-methyl-3-phenyl-s-triazolo[3,4-b][1,3,4]thiadiazole-\kN^1^)\
copper(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                98.442(2)
_cell_angle_beta                 105.614(2)
_cell_angle_gamma                108.859(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8286(10)
_cell_length_b                   8.5231(13)
_cell_length_c                   11.3654(16)
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.92
_cell_volume                     582.69(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEXII 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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3511
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1430
_reflns_number_total             1927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2132.cif
_cod_data_source_block           I
_cod_database_code               2215400
_cod_database_fobs_code          2215400