#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/61/2216135.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_2216135
loop_
_publ_author_name
'Dehghanpour, Saeed'
'Mahmoudi, Ali'
'Khalaj, Mehdi'
'Salmanpour, Sadegh'
_publ_section_title
Dibromido{2-[(4-iodophenyl)iminomethyl]pyridine-κ²N,N'}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-κ²N,N'}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       'φ and 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  0.0262
_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/[σ²(Fo²)+(0.026P)²+0.2955P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            sj2380.cif
_cod_data_source_block           I
_cod_original_cell_volume        731.5(3)
_cod_database_code               2216135
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 1.162788(19) 0.189540(15) -0.037792(12) 0.01576(5) Uani d . 1
Br Br1 0.37752(3) 0.15813(2) 0.634148(19) 0.01502(6) Uani d . 1
Zn Zn1 0.60460(3) 0.31017(3) 0.65953(2) 0.01325(6) Uani d . 1
Br Br2 0.81041(3) 0.17579(3) 0.74107(2) 0.02209(6) Uani d . 1
N N2 0.5476(3) 0.5242(2) 0.74024(17) 0.0157(4) Uani d . 1
N N1 0.7488(2) 0.4397(2) 0.50568(16) 0.0132(3) Uani d . 1
C C4 1.0254(3) 0.2704(2) 0.14462(18) 0.0132(4) Uani d . 1
C C7 0.7588(3) 0.5783(2) 0.53842(19) 0.0140(4) Uani d . 1
H H7 0.8354 0.6443 0.4833 0.017 Uiso calc R 1
C C9 0.6424(3) 0.7819(2) 0.6999(2) 0.0159(4) Uani d . 1
H H9 0.7115 0.8528 0.6457 0.019 Uiso calc R 1
C C5 1.0244(3) 0.4260(2) 0.1664(2) 0.0163(4) Uani d . 1
H H5 1.0843 0.4904 0.1021 0.020 Uiso calc R 1
C C3 0.9352(3) 0.1728(2) 0.2394(2) 0.0152(4) Uani d . 1
H H3 0.9352 0.0696 0.2236 0.018 Uiso calc R 1
C C1 0.8450(3) 0.3866(2) 0.38228(19) 0.0129(4) Uani d . 1
C C12 0.4418(3) 0.5666(3) 0.8544(2) 0.0184(4) Uani d . 1
H H12 0.3739 0.4940 0.9073 0.022 Uiso calc R 1
C C8 0.6478(3) 0.6307(2) 0.66368(19) 0.0134(4) Uani d . 1
C C6 0.9332(3) 0.4841(2) 0.2848(2) 0.0157(4) Uani d . 1
H H6 0.9307 0.5878 0.2993 0.019 Uiso calc R 1
C C2 0.8443(3) 0.2307(2) 0.35850(19) 0.0152(4) Uani d . 1
H H2 0.7833 0.1660 0.4222 0.018 Uiso calc R 1
C C11 0.4295(3) 0.7156(3) 0.8972(2) 0.0201(5) Uani d . 1
H H11 0.3543 0.7416 0.9770 0.024 Uiso calc R 1
C C10 0.5314(3) 0.8245(3) 0.8187(2) 0.0184(4) Uani d . 1
H H10 0.5254 0.9245 0.8453 0.022 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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
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
N2 Zn1 N1 80.87(8) y
N2 Zn1 Br1 122.39(6) y
N1 Zn1 Br1 117.40(5) y
N2 Zn1 Br2 109.60(6) y
N1 Zn1 Br2 109.69(5) y
Br1 Zn1 Br2 112.81(2) y
C12 N2 C8 118.44(19) ?
C12 N2 Zn1 130.10(16) ?
C8 N2 Zn1 111.26(14) ?
C7 N1 C1 121.34(18) ?
C7 N1 Zn1 111.01(14) ?
C1 N1 Zn1 127.26(14) ?
C3 C4 C5 120.86(19) ?
C3 C4 I1 121.24(16) ?
C5 C4 I1 117.88(16) ?
N1 C7 C8 119.40(19) ?
N1 C7 H7 120.3 ?
C8 C7 H7 120.3 ?
C10 C9 C8 118.7(2) ?
C10 C9 H9 120.6 ?
C8 C9 H9 120.6 ?
C6 C5 C4 119.7(2) ?
C6 C5 H5 120.1 ?
C4 C5 H5 120.1 ?
C4 C3 C2 119.6(2) ?
C4 C3 H3 120.2 ?
C2 C3 H3 120.2 ?
C6 C1 C2 119.60(19) ?
C6 C1 N1 122.62(19) ?
C2 C1 N1 117.74(18) ?
N2 C12 C11 122.6(2) ?
N2 C12 H12 118.7 ?
C11 C12 H12 118.7 ?
N2 C8 C9 122.2(2) ?
N2 C8 C7 116.11(19) ?
C9 C8 C7 121.6(2) ?
C5 C6 C1 120.1(2) ?
C5 C6 H6 119.9 ?
C1 C6 H6 119.9 ?
C3 C2 C1 120.1(2) ?
C3 C2 H2 119.9 ?
C1 C2 H2 119.9 ?
C10 C11 C12 118.9(2) ?
C10 C11 H11 120.5 ?
C12 C11 H11 120.5 ?
C11 C10 C9 119.1(2) ?
C11 C10 H10 120.5 ?
C9 C10 H10 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Br1 2.3422(7) y
Zn1 Br2 2.3565(7) y
Zn1 N1 2.0985(19) y
Zn1 N2 2.076(2) y
I1 C4 2.112(2) ?
N2 C12 1.338(3) ?
N2 C8 1.360(3) ?
N1 C7 1.294(3) ?
N1 C1 1.430(3) ?
C4 C3 1.389(3) ?
C4 C5 1.398(3) ?
C7 C8 1.471(3) ?
C7 H7 0.9300 ?
C9 C10 1.391(3) ?
C9 C8 1.395(3) ?
C9 H9 0.9300 ?
C5 C6 1.391(3) ?
C5 H5 0.9300 ?
C3 C2 1.396(3) ?
C3 H3 0.9300 ?
C1 C6 1.404(3) ?
C1 C2 1.405(3) ?
C12 C11 1.395(3) ?
C12 H12 0.9300 ?
C6 H6 0.9300 ?
C2 H2 0.9300 ?
C11 C10 1.391(3) ?
C11 H11 0.9300 ?
C10 H10 0.9300 ?
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
N1 Zn1 N2 C12 176.7(2)
Br1 Zn1 N2 C12 60.0(2)
Br2 Zn1 N2 C12 -75.5(2)
N1 Zn1 N2 C8 -8.61(14)
Br1 Zn1 N2 C8 -125.35(13)
Br2 Zn1 N2 C8 99.15(14)
N2 Zn1 N1 C7 10.45(15)
Br1 Zn1 N1 C7 132.31(14)
Br2 Zn1 N1 C7 -97.20(15)
N2 Zn1 N1 C1 -176.65(18)
Br1 Zn1 N1 C1 -54.80(18)
Br2 Zn1 N1 C1 75.70(17)
C1 N1 C7 C8 175.94(18)
Zn1 N1 C7 C8 -10.7(2)
C3 C4 C5 C6 0.6(3)
I1 C4 C5 C6 179.06(16)
C5 C4 C3 C2 -0.9(3)
I1 C4 C3 C2 -179.36(16)
C7 N1 C1 C6 -9.6(3)
Zn1 N1 C1 C6 178.16(16)
C7 N1 C1 C2 172.7(2)
Zn1 N1 C1 C2 0.4(3)
C8 N2 C12 C11 0.6(3)
Zn1 N2 C12 C11 174.89(17)
C12 N2 C8 C9 -0.6(3)
Zn1 N2 C8 C9 -175.99(16)
C12 N2 C8 C7 -178.84(19)
Zn1 N2 C8 C7 5.8(2)
C10 C9 C8 N2 0.4(3)
C10 C9 C8 C7 178.5(2)
N1 C7 C8 N2 3.5(3)
N1 C7 C8 C9 -174.7(2)
C4 C5 C6 C1 1.0(3)
C2 C1 C6 C5 -2.1(3)
N1 C1 C6 C5 -179.8(2)
C4 C3 C2 C1 -0.3(3)
C6 C1 C2 C3 1.8(3)
N1 C1 C2 C3 179.57(19)
N2 C12 C11 C10 -0.3(4)
C12 C11 C10 C9 0.1(3)
C8 C9 C10 C11 -0.1(3)
