Dibromido(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Alizadeh, Robabeh; Mohammadi Eshlaghi, Parisa; Amani, Vahid; Acta Crystallographica Section E 66 (2010) m996–; doi:10.1107/S1600536810028692

data_2226916
_publ_section_title
;
 Dibromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           HB5556
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m996
_journal_paper_doi               10.1107/S1600536810028692
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Br2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Br2 N2 Zn1'
_chemical_formula_sum            'C12 H12 Br2 N2 Zn'
_chemical_formula_weight         409.43
_chemical_name_systematic
;
Dibromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 117.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.801(3)
_cell_length_b                   8.2454(16)
_cell_length_c                   13.716(3)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.47
_cell_volume                     1384.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8352
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.523
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.615
_refine_diff_density_min         -1.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0449P)^2^+2.8230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2963
_reflns_number_total             3560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5556.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.9(6)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C12 H12 Br2 N2 Zn1'
_cod_database_code               2226916
_cod_database_fobs_code          2226916