Dibromido(di-2-pyridyl disulfide-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Wriedt, Mario; Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 64 (2008) m83–m83; doi:10.1107/S1600536807063556

data_2217295
_publ_section_title
;
 Dibromido(di-2-pyridyl disulfide-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           SI2061
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_page_last               m83
_journal_paper_doi               10.1107/S1600536807063556
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C10 H8 N2 S2)]'
_chemical_formula_moiety         'C10 H8 Br2 N2 S2 Zn'
_chemical_formula_sum            'C10 H8 Br2 N2 S2 Zn'
_chemical_formula_weight         445.49
_chemical_name_systematic
;
Dibromido(di-2-pyridyl disulfide-\k^2^N,N')zinc(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                95.488(12)
_cell_angle_beta                 107.161(12)
_cell_angle_gamma                112.950(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7610(8)
_cell_length_b                   8.2962(8)
_cell_length_c                   12.3576(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.9
_cell_volume                     679.70(16)
_computing_cell_refinement       'IPDS Program Package (Stoe, 1998)'
_computing_data_collection       'IPDS Program Package (Stoe, 1998)'
_computing_data_reduction        'IPDS Program Package (Stoe, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6076
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.428
_refine_ls_extinction_coef       0.0071(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0684P)^2^+2.0460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2167
_reflns_number_total             2609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        679.70(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217295
_cod_database_fobs_code          2217295