Dibromidobis(pyridine-3-carbonitrile-κ<i>N</i>^1^)zinc(II)
Ghiasi, Reza; Acta Crystallographica Section E 67 (2011) m101–; doi:10.1107/S1600536810051342

data_2228667
_publ_section_title
;
 Dibromidobis(pyridine-3-carbonitrile-\k<i>N</i>^1^)zinc(II)
;
_journal_coeditor_code           BT5431
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m101
_journal_paper_doi               10.1107/S1600536810051342
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Br2 (C6 H4 N2)2]'
_chemical_formula_moiety         'C12 H8 Br2 N4 Zn1'
_chemical_formula_sum            'C12 H8 Br2 N4 Zn'
_chemical_formula_weight         433.41
_chemical_name_systematic
;
Dibromidobis(pyridine-3-carbonitrile-\k<i>N</i>^1^)zinc(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5600(4)
_cell_length_b                   14.5379(5)
_cell_length_c                   23.3751(9)
_cell_measurement_reflns_used    12287
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.9
_cell_volume                     2908.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12287
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                2842
_reflns_number_total             3876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5431.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H8 Br2 N4 Zn1'
_cod_database_code               2228667
_cod_database_fobs_code          2228667