Dibromido{2-[(4-nitrophenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}zinc(II)
Salehzadeh, Sadegh; Khalaj, Mehdi; Dehghanpour, Saeed; Tarmoradi, Isaac; Acta Crystallographica Section E 67 (2011) m1556–; doi:10.1107/S1600536811042231

data_2232249
_publ_section_title
;
 Dibromido{2-[(4-nitrophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}zinc(II)
;
_journal_coeditor_code           GK2406
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1556
_journal_paper_doi               10.1107/S1600536811042231
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Br2 (C12 H9 N3 O2)]'
_chemical_formula_moiety         'C12 H9 Br2 N3 O2 Zn'
_chemical_formula_sum            'C12 H9 Br2 N3 O2 Zn'
_chemical_formula_weight         452.41
_chemical_name_systematic
;
Dibromido{2-[(4-nitrophenyl)iminomethyl]pyridine-
\k^2^<i>N</i>,<i>N</i>'}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                87.724(4)
_cell_angle_beta                 74.719(6)
_cell_angle_gamma                82.007(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2614(5)
_cell_length_b                   7.9228(8)
_cell_length_c                   13.6436(15)
_cell_measurement_reflns_used    6572
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     749.81(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.082
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5868
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.969
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.8020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                2630
_reflns_number_total             3252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2406.cif
_cod_data_source_block           I
_cod_original_cell_volume        749.81(12)
_cod_database_code               2232249
_cod_database_fobs_code          2232249