{2-[(4-Bromophenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}diiodidozinc(II)
Khalaj, Mehdi; Dehghanpour, Saeed; Mahmoudi, Ali; Acta Crystallographica Section E 64 (2008) m1018–; doi:10.1107/S1600536808020680

data_2219152
_publ_section_title
{2-[(4-Bromophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}diiodidozinc(II)
_journal_coeditor_code           RZ2225
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1018
_journal_paper_doi               10.1107/S1600536808020680
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn I2 (C12 H9 Br N2)]'
_chemical_formula_moiety         'C12 H9 Br I2 N2 Zn'
_chemical_formula_sum            'C12 H9 Br I2 N2 Zn'
_chemical_formula_weight         580.29
_chemical_name_systematic
{2-[(4-Bromophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N'</i>}diiodidozinc(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                79.157(2)
_cell_angle_beta                 71.178(3)
_cell_angle_gamma                67.325(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0749(9)
_cell_length_b                   9.7323(11)
_cell_length_c                   11.1884(13)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.38
_cell_measurement_theta_min      2.84
_cell_volume                     765.87(15)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9814
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    8.227
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0315
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3983
_reflns_number_total             4449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2225.cif
_cod_data_source_block           I
_cod_database_code               2219152
_cod_database_fobs_code          2219152