Dibromidobis(pyrazine-2-carboxamide-κ<i>N</i>^4^)zinc
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m527–; doi:10.1107/S1600536812013335

data_2234134
_publ_section_title
;
 Dibromidobis(pyrazine-2-carboxamide-\k<i>N</i>^4^)zinc
;
_journal_coeditor_code           BT5863
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_paper_doi               10.1107/S1600536812013335
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Br2 (C5 H5 N3 O)2]'
_chemical_formula_moiety         'C10 H10 Br2 N6 O2 Zn'
_chemical_formula_sum            'C10 H10 Br2 N6 O2 Zn'
_chemical_formula_weight         471.43
_chemical_name_systematic
;
Dibromidobis(pyrazine-2-carboxamide-\k<i>N</i>^4^)zinc
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 106.835(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6042(4)
_cell_length_b                   19.5147(19)
_cell_length_c                   7.0656(5)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.01
_cell_volume                     739.61(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3935
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    7.075
_exptl_absorpt_correction_T_max  0.2503
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1247
_reflns_number_total             1495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5863.cif
_cod_data_source_block           I
_cod_original_cell_volume        739.61(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2234134
_cod_database_fobs_code          2234134