#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219152
loop_
_publ_author_name
'Khalaj, Mehdi'
'Dehghanpour, Saeed'
'Mahmoudi, Ali'
_publ_section_title
{2-[(4-Bromophenyl)iminomethyl]pyridine-κ²N,N'}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-κ²N,N'}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       ω
_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/[σ²(Fo²)+(0.04P)²] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            rz2225.cif
_cod_data_source_block           I
_cod_database_code               2219152
_cod_database_fobs_code          2219152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 -0.28834(3) 0.85145(2) 0.60583(2) 0.01640(7) Uani d . 1
I I2 0.16700(3) 0.84434(2) 0.72880(2) 0.01874(7) Uani d . 1
Br Br1 0.51281(5) 0.79618(4) -0.04600(3) 0.02005(9) Uani d . 1
Zn Zn1 0.02685(5) 0.70420(4) 0.64300(4) 0.01456(9) Uani d . 1
N N1 0.0641(4) 0.4960(3) 0.7379(3) 0.0178(6) Uani d . 1
N N2 0.2315(4) 0.5720(3) 0.4997(3) 0.0154(5) Uani d . 1
C C1 0.2115(5) 0.3877(4) 0.6720(3) 0.0159(6) Uani d . 1
C C2 0.2711(5) 0.2407(4) 0.7206(3) 0.0195(7) Uani d . 1
H H2A 0.3754 0.1671 0.6722 0.023 Uiso calc R 1
C C3 0.1746(6) 0.2034(4) 0.8421(4) 0.0234(7) Uani d . 1
H H3A 0.2130 0.1039 0.8786 0.028 Uiso calc R 1
C C4 0.0213(5) 0.3136(4) 0.9090(4) 0.0240(8) Uani d . 1
H H4A -0.0483 0.2900 0.9913 0.029 Uiso calc R 1
C C5 -0.0296(5) 0.4594(4) 0.8543(3) 0.0225(7) Uani d . 1
H H5A -0.1335 0.5349 0.9010 0.027 Uiso calc R 1
C C6 0.3009(5) 0.4359(4) 0.5426(3) 0.0158(6) Uani d . 1
H H6A 0.4084 0.3675 0.4913 0.019 Uiso calc R 1
C C7 0.3033(4) 0.6193(4) 0.3715(3) 0.0147(6) Uani d . 1
C C8 0.4198(5) 0.5200(4) 0.2790(3) 0.0169(6) Uani d . 1
H H8A 0.4551 0.4155 0.3005 0.020 Uiso calc R 1
C C9 0.4848(5) 0.5734(4) 0.1550(3) 0.0185(7) Uani d . 1
H H9A 0.5671 0.5061 0.0920 0.022 Uiso calc R 1
C C10 0.4275(5) 0.7263(4) 0.1250(3) 0.0165(6) Uani d . 1
C C11 0.3091(5) 0.8267(4) 0.2146(3) 0.0204(7) Uani d . 1
H H11A 0.2710 0.9311 0.1921 0.024 Uiso calc R 1
C C12 0.2468(5) 0.7728(4) 0.3380(3) 0.0195(7) Uani d . 1
H H12A 0.1649 0.8407 0.4006 0.023 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N2 80.30(11) y
N1 Zn1 I1 117.81(8) y
N2 Zn1 I1 117.60(8) y
N1 Zn1 I2 109.45(8) y
N2 Zn1 I2 110.18(8) y
I1 Zn1 I2 116.210(17) y
C5 N1 C1 118.8(3) ?
C5 N1 Zn1 128.7(3) ?
C1 N1 Zn1 112.4(2) ?
C6 N2 C7 120.8(3) ?
C6 N2 Zn1 111.5(2) ?
C7 N2 Zn1 127.5(2) ?
N1 C1 C2 122.7(3) ?
N1 C1 C6 115.2(3) ?
C2 C1 C6 122.1(3) ?
C1 C2 C3 118.4(3) ?
C1 C2 H2A 120.8 ?
C3 C2 H2A 120.8 ?
C4 C3 C2 119.0(3) ?
C4 C3 H3A 120.5 ?
C2 C3 H3A 120.5 ?
C3 C4 C5 119.3(3) ?
C3 C4 H4A 120.3 ?
C5 C4 H4A 120.3 ?
N1 C5 C4 121.8(3) ?
N1 C5 H5A 119.1 ?
C4 C5 H5A 119.1 ?
N2 C6 C1 119.2(3) ?
N2 C6 H6A 120.4 ?
C1 C6 H6A 120.4 ?
C8 C7 C12 119.5(3) ?
C8 C7 N2 123.0(3) ?
C12 C7 N2 117.5(3) ?
C7 C8 C9 120.2(3) ?
C7 C8 H8A 119.9 ?
C9 C8 H8A 119.9 ?
C10 C9 C8 118.9(3) ?
C10 C9 H9A 120.5 ?
C8 C9 H9A 120.5 ?
C11 C10 C9 121.8(3) ?
C11 C10 Br1 120.0(3) ?
C9 C10 Br1 118.1(3) ?
C10 C11 C12 118.9(3) ?
C10 C11 H11A 120.6 ?
C12 C11 H11A 120.6 ?
C11 C12 C7 120.6(3) ?
C11 C12 H12A 119.7 ?
C7 C12 H12A 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Zn1 2.5201(5) y
I2 Zn1 2.5389(5) y
Zn1 N1 2.062(3) y
Zn1 N2 2.094(3) y
Br1 C10 1.902(3) ?
Zn1 N1 2.062(3) y
Zn1 N2 2.094(3) y
N1 C5 1.339(4) ?
N1 C1 1.353(4) ?
N2 C6 1.289(4) ?
N2 C7 1.424(4) ?
C1 C2 1.385(5) ?
C1 C6 1.473(5) ?
C2 C3 1.391(5) ?
C2 H2A 0.9500 ?
C3 C4 1.387(6) ?
C3 H3A 0.9500 ?
C4 C5 1.394(5) ?
C4 H4A 0.9500 ?
C5 H5A 0.9500 ?
C6 H6A 0.9500 ?
C7 C8 1.391(5) ?
C7 C12 1.398(5) ?
C8 C9 1.392(5) ?
C8 H8A 0.9500 ?
C9 C10 1.387(5) ?
C9 H9A 0.9500 ?
C10 C11 1.381(5) ?
C11 C12 1.385(5) ?
C11 H11A 0.9500 ?
C12 H12A 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 Zn1 N1 C5 -175.2(3)
I1 Zn1 N1 C5 -59.0(3)
I2 Zn1 N1 C5 76.7(3)
N2 Zn1 N1 C1 9.0(2)
I1 Zn1 N1 C1 125.1(2)
I2 Zn1 N1 C1 -99.1(2)
N1 Zn1 N2 C6 -10.3(2)
I1 Zn1 N2 C6 -126.7(2)
I2 Zn1 N2 C6 97.0(2)
N1 Zn1 N2 C7 174.3(3)
I1 Zn1 N2 C7 57.9(3)
I2 Zn1 N2 C7 -78.4(3)
C5 N1 C1 C2 -0.8(5)
Zn1 N1 C1 C2 175.5(3)
C5 N1 C1 C6 177.2(3)
Zn1 N1 C1 C6 -6.5(4)
N1 C1 C2 C3 0.2(5)
C6 C1 C2 C3 -177.6(3)
C1 C2 C3 C4 0.9(6)
C2 C3 C4 C5 -1.5(6)
C1 N1 C5 C4 0.2(5)
Zn1 N1 C5 C4 -175.4(3)
C3 C4 C5 N1 0.9(6)
C7 N2 C6 C1 -174.2(3)
Zn1 N2 C6 C1 10.1(4)
N1 C1 C6 N2 -2.6(5)
C2 C1 C6 N2 175.4(3)
C6 N2 C7 C8 14.4(5)
Zn1 N2 C7 C8 -170.5(3)
C6 N2 C7 C12 -168.0(3)
Zn1 N2 C7 C12 7.0(4)
C12 C7 C8 C9 2.2(5)
N2 C7 C8 C9 179.7(3)
C7 C8 C9 C10 -1.7(5)
C8 C9 C10 C11 0.5(5)
C8 C9 C10 Br1 -178.3(3)
C9 C10 C11 C12 0.3(6)
Br1 C10 C11 C12 179.0(3)
C10 C11 C12 C7 0.2(6)
C8 C7 C12 C11 -1.5(5)
N2 C7 C12 C11 -179.1(3)
