Dibromido(2,3,5,6-tetra-2-pyridylpyrazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)zinc(II)
Ahmadi, Roya; Kalateh, Khadijeh; Amani, Vahid; Acta Crystallographica Section E 66 (2010) m959–m960; doi:10.1107/S1600536810027820

data_2226912
_publ_section_title
;
 Dibromido(2,3,5,6-tetra-2-pyridylpyrazine-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)zinc(II)
;
_journal_coeditor_code           HB5552
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m959
_journal_page_last               m960
_journal_paper_doi               10.1107/S1600536810027820
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Br2 (C24 H16 N6)]'
_chemical_formula_moiety         'C24 H16 Br2 N6 Zn1'
_chemical_formula_sum            'C24 H16 Br2 N6 Zn'
_chemical_formula_weight         613.62
_chemical_name_systematic
;
Dibromido(2,3,5,6-tetra-2-pyridylpyrazine-
\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^)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                64.898(6)
_cell_angle_beta                 83.187(6)
_cell_angle_gamma                77.901(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3985(8)
_cell_length_b                   10.5378(8)
_cell_length_c                   12.3034(10)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.83
_cell_volume                     1193.05(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13823
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                4954
_reflns_number_total             6412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5552.cif
_cod_data_source_block           I
_cod_original_cell_volume        1193.05(16)
_cod_original_formula_sum        'C24 H16 Br2 N6 Zn1'
_cod_database_code               2226912
_cod_database_fobs_code          2226912