Dibromido{2-[(4-iodophenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}zinc(II)
Dehghanpour, Saeed; Mahmoudi, Ali; Khalaj, Mehdi; Salmanpour, Sadegh; Acta Crystallographica Section E 63 (2007) m2840–m2840; doi:10.1107/S1600536807051987

data_2216135
_publ_section_title
Dibromido{2-[(4-iodophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}zinc(II)
_journal_coeditor_code           SJ2380
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2840
_journal_page_last               m2840
_journal_paper_doi               10.1107/S1600536807051987
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Br2 (C12 H9 I N2)]'
_chemical_formula_moiety         'C12 H9 Br2 I N2 Zn'
_chemical_formula_sum            'C12 H9 Br2 I N2 Zn'
_chemical_formula_weight         533.30
_chemical_name_systematic
Dibromido{2-[(4-iodophenyl)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                89.44(4)
_cell_angle_beta                 71.66(3)
_cell_angle_gamma                87.81(4)
_cell_formula_units_Z            2
_cell_length_a                   7.750(2)
_cell_length_b                   8.831(2)
_cell_length_c                   11.270(3)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     731.6(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13887
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.234
_exptl_absorpt_correction_T_max  0.160
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.016
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.026P)^2^+0.2955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                3278
_reflns_number_total             3520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        731.5(3)
_cod_database_code               2216135