Dibromidobis(2-methyl-5-phenyl-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole-κ<i>N</i>)nickel(II)
Liang-Gui Wang; Acta Crystallographica Section E 63 (2007) m2345–m2345; doi:10.1107/S160053680703958X

data_2214962
_publ_section_title
Dibromidobis(2-methyl-5-phenyl-<i>s</i>-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole-\k<i>N</i>)nickel(II)
_journal_coeditor_code           BG2086
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2345
_journal_page_last               m2345
_journal_paper_doi               10.1107/S160053680703958X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni Br2 (C10 H8 N4 S)2]'
_chemical_formula_moiety         'C20 H16 Br2 N8 Ni S2'
_chemical_formula_sum            'C20 H16 Br2 N8 Ni S2'
_chemical_formula_weight         651.06
_chemical_name_systematic
;
Dibromidobis(2-methyl-5-phenyl-s-triazolo[3,4-b][1,3,4]thiadiazole-
\kN)nickel(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(3)
_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    2383
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.92
_cell_volume                     582.69(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Bruker APEX II 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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0443
_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          0.1114
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                1595
_reflns_number_total             2383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      ' P-1 '
_cod_database_code               2214962
_cod_database_fobs_code          2214962