#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/57/2235742.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_2235742
loop_
_publ_author_name
'Salehzadeh, Sadegh'
'Khalaj, Mehdi'
'Dehghanpour, Saeed'
_publ_section_title
;
 Diiodido{2-[(4-methoxyphenyl)iminomethyl]pyridine-κ²N,N'}zinc
;
_journal_coeditor_code           BR2207
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1041
_journal_paper_doi               10.1107/S1600536812030486
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn I2 (C13 H12 N2 O)]'
_chemical_formula_moiety         'C13 H12 I2 N2 O Zn'
_chemical_formula_sum            'C13 H12 I2 N2 O Zn'
_chemical_formula_weight         531.42
_chemical_name_systematic
;
Diiodido{2-[(4-methoxyphenyl)iminomethyl]pyridine-
κ²N,N'}zinc
;
_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                83.498(4)
_cell_angle_beta                 80.208(4)
_cell_angle_gamma                71.441(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0290(15)
_cell_length_b                   10.002(2)
_cell_length_c                   10.538(2)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.70
_cell_volume                     789.0(3)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0242
_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)+(0.0321P)²+0.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                3165
_reflns_number_total             3584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2207.cif
_cod_data_source_block           I
_cod_database_code               2235742
_cod_database_fobs_code          2235742
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
_atom_site_symmetry_multiplicity
Zn Zn1 0.29826(5) 0.21887(4) 0.31555(3) 0.02060(9) Uani d . 1 1
I I1 0.03469(3) 0.34732(2) 0.19749(2) 0.02706(7) Uani d . 1 1
I I2 0.48121(3) 0.36778(2) 0.36178(2) 0.02624(7) Uani d . 1 1
O O1 -0.2104(3) 0.2079(3) 0.9260(2) 0.0298(5) Uani d . 1 1
N N1 0.4611(3) 0.0328(3) 0.2380(2) 0.0209(5) Uani d . 1 1
N N2 0.2355(3) 0.0735(3) 0.4600(2) 0.0181(5) Uani d . 1 1
C C1 0.5851(4) 0.0129(4) 0.1337(3) 0.0272(7) Uani d . 1 1
H H1A 0.6042 0.0931 0.0833 0.033 Uiso calc R 1 1
C C2 0.6867(4) -0.1210(4) 0.0967(3) 0.0298(8) Uani d . 1 1
H H2A 0.7753 -0.1314 0.0231 0.036 Uiso calc R 1 1
C C3 0.6591(4) -0.2385(4) 0.1666(3) 0.0296(7) Uani d . 1 1
H H3A 0.7263 -0.3308 0.1414 0.035 Uiso calc R 1 1
C C4 0.5294(4) -0.2188(4) 0.2758(3) 0.0271(7) Uani d . 1 1
H H4A 0.5066 -0.2975 0.3265 0.033 Uiso calc R 1 1
C C5 0.4351(4) -0.0822(3) 0.3085(3) 0.0194(6) Uani d . 1 1
C C6 0.3046(4) -0.0532(3) 0.4257(3) 0.0214(6) Uani d . 1 1
H H6A 0.2717 -0.1283 0.4759 0.026 Uiso calc R 1 1
C C7 0.1168(4) 0.1062(3) 0.5786(3) 0.0182(6) Uani d . 1 1
C C8 0.0968(4) 0.0023(3) 0.6749(3) 0.0222(6) Uani d . 1 1
H H8A 0.1596 -0.0943 0.6620 0.027 Uiso calc R 1 1
C C9 -0.0142(4) 0.0400(3) 0.7885(3) 0.0244(7) Uani d . 1 1
H H9A -0.0283 -0.0309 0.8537 0.029 Uiso calc R 1 1
C C10 -0.1054(4) 0.1810(3) 0.8083(3) 0.0220(6) Uani d . 1 1
C C11 -0.0880(4) 0.2861(3) 0.7136(3) 0.0243(7) Uani d . 1 1
H H11A -0.1521 0.3825 0.7262 0.029 Uiso calc R 1 1
C C12 0.0264(4) 0.2462(3) 0.5993(3) 0.0241(7) Uani d . 1 1
H H12A 0.0422 0.3170 0.5344 0.029 Uiso calc R 1 1
C C13 -0.2999(5) 0.3525(4) 0.9528(3) 0.0327(8) Uani d . 1 1
H H13A -0.3631 0.3573 1.0411 0.049 Uiso calc R 1 1
H H13B -0.3849 0.3951 0.8920 0.049 Uiso calc R 1 1
H H13C -0.2128 0.4041 0.9436 0.049 Uiso calc R 1 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Zn1 N2 80.45(10)
N1 Zn1 I2 110.55(7)
N2 Zn1 I2 118.95(7)
N1 Zn1 I1 114.61(7)
N2 Zn1 I1 111.29(7)
I2 Zn1 I1 116.02(2)
C10 O1 C13 117.6(3)
C1 N1 C5 118.3(3)
C1 N1 Zn1 129.6(2)
C5 N1 Zn1 112.07(19)
C6 N2 C7 121.8(3)
C6 N2 Zn1 111.4(2)
C7 N2 Zn1 126.6(2)
N1 C1 C2 122.1(3)
N1 C1 H1A 118.9
C2 C1 H1A 118.9
C3 C2 C1 120.0(3)
C3 C2 H2A 120.0
C1 C2 H2A 120.0
C2 C3 C4 118.2(3)
C2 C3 H3A 120.9
C4 C3 H3A 120.9
C5 C4 C3 118.7(3)
C5 C4 H4A 120.6
C3 C4 H4A 120.6
N1 C5 C4 122.6(3)
N1 C5 C6 115.5(3)
C4 C5 C6 121.9(3)
N2 C6 C5 119.7(3)
N2 C6 H6A 120.1
C5 C6 H6A 120.1
C12 C7 C8 119.4(3)
C12 C7 N2 118.2(3)
C8 C7 N2 122.3(3)
C9 C8 C7 119.9(3)
C9 C8 H8A 120.1
C7 C8 H8A 120.1
C8 C9 C10 120.4(3)
C8 C9 H9A 119.8
C10 C9 H9A 119.8
O1 C10 C9 115.9(3)
O1 C10 C11 123.4(3)
C9 C10 C11 120.7(3)
C10 C11 C12 118.2(3)
C10 C11 H11A 120.9
C12 C11 H11A 120.9
C7 C12 C11 121.4(3)
C7 C12 H12A 119.3
C11 C12 H12A 119.3
O1 C13 H13A 109.5
O1 C13 H13B 109.5
H13A C13 H13B 109.5
O1 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N1 2.067(3)
Zn1 N2 2.095(3)
Zn1 I2 2.5326(5)
Zn1 I1 2.5455(5)
O1 C10 1.377(3)
O1 C13 1.432(4)
N1 C1 1.338(4)
N1 C5 1.351(4)
N2 C6 1.278(4)
N2 C7 1.438(4)
C1 C2 1.388(5)
C1 H1A 0.9500
C2 C3 1.373(5)
C2 H2A 0.9500
C3 C4 1.400(5)
C3 H3A 0.9500
C4 C5 1.385(4)
C4 H4A 0.9500
C5 C6 1.468(4)
C6 H6A 0.9500
C7 C12 1.380(4)
C7 C8 1.395(4)
C8 C9 1.376(4)
C8 H8A 0.9500
C9 C10 1.388(4)
C9 H9A 0.9500
C10 C11 1.389(4)
C11 C12 1.397(4)
C11 H11A 0.9500
C12 H12A 0.9500
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C6 H6A I2 2_656 0.95 3.13 3.761(3) 125
C1 H1A O1 1_654 0.95 2.47 3.338(4) 152
