Dibromido(di-2-pyridyl sulfide-κ^2^<i>N,N</i>')zinc(II)
Wriedt, Mario; Jeß, Inke; Näther, Christian; Acta Crystallographica Section E 64 (2008) m315–m315; doi:10.1107/S1600536808000081

data_2217563
_publ_section_title
;
 Dibromido(di-2-pyridyl sulfide-\k^2^<i>N,N</i>')zinc(II)
;
_journal_coeditor_code           IM2053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m315
_journal_page_last               m315
_journal_paper_doi               10.1107/S1600536808000081
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C10 H8 N2 S)]'
_chemical_formula_moiety         'C10 H8 Br2 N2 S Zn'
_chemical_formula_sum            'C10 H8 Br2 N2 S Zn'
_chemical_formula_weight         413.43
_chemical_name_systematic
;
Dibromido(di-2-pyridyl sulfide-\k^2^<i>N,N'</i>)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.663(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0385(8)
_cell_length_b                   8.9627(5)
_cell_length_c                   13.1570(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      13.75
_cell_volume                     1301.14(15)
_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 in SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14781
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.162
_exptl_absorpt_correction_T_max  0.3938
_exptl_absorpt_correction_T_min  0.2849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.155
_refine_ls_extinction_coef       0.0076(6)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.9116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2534
_reflns_number_total             3105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1301.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217563
_cod_database_fobs_code          2217563