#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/26/8102633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102633
loop_
_publ_author_name
'Mohamad Reza Talei Bavil Olyai'
'Vida Razzaghi Fard'
'Jamileh Shakibai Far'
'Ali Mahmoudi'
_publ_section_title
;
 Crystal structure of
 {2-[(4-ethylphenyl)iminomethyl]pyridine-k2N,N'}-dichlorozinc(II),
 Zn(C14H14N2)Cl2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C14 H14 Cl2 N2 Zn'
_chemical_formula_weight         346.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(3)
_cell_length_b                   7.4556(15)
_cell_length_c                   13.130(3)
_cell_measurement_reflns_used    1123
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.57
_cell_volume                     1552.5(6)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17959
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0619
_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)+(0.0691P)²+0.5555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                2815
_reflns_number_total             4182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2873.cff
_cod_data_source_block           kh315h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1552.4(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C14 H14 Cl2 N2 Zn1'
_cod_database_code               8102633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4043(3) 0.5114(6) 0.7007(3) 0.0696(10) Uani 1 1 d . . .
H1 H 0.4141 0.3898 0.6942 0.083 Uiso 1 1 calc R . .
C2 C 0.4347(3) 0.6316(7) 0.6415(4) 0.0752(11) Uani 1 1 d . . .
H2 H 0.4656 0.5918 0.5968 0.090 Uiso 1 1 calc R . .
C3 C 0.4190(3) 0.8097(6) 0.6490(3) 0.0762(11) Uani 1 1 d . . .
H3 H 0.4397 0.8929 0.6099 0.091 Uiso 1 1 calc R . .
C4 C 0.3724(3) 0.8663(6) 0.7149(4) 0.0746(11) Uani 1 1 d . . .
H4 H 0.3595 0.9870 0.7191 0.090 Uiso 1 1 calc R . .
C5 C 0.3450(2) 0.7389(5) 0.7749(3) 0.0586(8) Uani 1 1 d . . .
C6 C 0.2952(3) 0.7861(5) 0.8454(3) 0.0651(9) Uani 1 1 d . . .
H6 H 0.2815 0.9053 0.8529 0.078 Uiso 1 1 calc R . .
C7 C 0.2195(3) 0.7006(5) 0.9659(3) 0.0637(9) Uani 1 1 d . . .
C8 C 0.1814(3) 0.5589(7) 0.9987(4) 0.0847(13) Uani 1 1 d . . .
H8 H 0.1896 0.4431 0.9772 0.102 Uiso 1 1 calc R . .
C9 C 0.1299(4) 0.5882(9) 1.0650(5) 0.1052(18) Uani 1 1 d . . .
H9 H 0.1026 0.4919 1.0857 0.126 Uiso 1 1 calc R . .
C10 C 0.1194(4) 0.7575(10) 1.0995(4) 0.1055(18) Uani 1 1 d . . .
C11 C 0.1596(4) 0.8977(9) 1.0669(5) 0.1028(17) Uani 1 1 d . . .
H11 H 0.1529 1.0130 1.0902 0.123 Uiso 1 1 calc R . .
C12 C 0.2093(3) 0.8723(6) 1.0009(4) 0.0804(12) Uani 1 1 d . . .
H12 H 0.2360 0.9692 0.9797 0.096 Uiso 1 1 calc R . .
C13 C 0.0655(6) 0.7915(17) 1.1733(8) 0.183(4) Uani 1 1 d . . .
H13A H 0.0882 0.7130 1.2337 0.219 Uiso 1 1 calc R . .
H13B H 0.0793 0.9125 1.1997 0.219 Uiso 1 1 calc R . .
C14 C 0.0035(10) 0.782(4) 1.158(2) 0.47(2) Uani 1 1 d . . .
H14A H -0.0166 0.6806 1.1131 0.561 Uiso 1 1 calc R . .
H14B H -0.0224 0.8895 1.1226 0.561 Uiso 1 1 calc R . .
H14C H -0.0108 0.7685 1.2235 0.561 Uiso 1 1 calc R . .
N1 N 0.3610(2) 0.5629(4) 0.7671(2) 0.0599(7) Uani 1 1 d . . .
N2 N 0.2701(2) 0.6628(4) 0.8977(2) 0.0594(7) Uani 1 1 d . . .
Cl1 Cl 0.40847(9) 0.27995(17) 0.99308(10) 0.0934(4) Uani 1 1 d . . .
Cl2 Cl 0.21013(9) 0.23160(15) 0.77375(12) 0.0988(4) Uani 1 1 d . . .
Zn1 Zn 0.31032(3) 0.41049(5) 0.86376(4) 0.06758(19) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.3(4) . . ?
N2 C6 C5 119.9(3) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 120.0(4) . . ?
C8 C7 N2 117.2(4) . . ?
C12 C7 N2 122.8(4) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 C13 121.3(8) . . ?
C11 C10 C13 120.0(7) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C10 128.8(16) . . ?
C14 C13 H13A 105.1 . . ?
C10 C13 H13A 105.1 . . ?
C14 C13 H13B 105.1 . . ?
C10 C13 H13B 105.1 . . ?
H13A C13 H13B 105.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Zn1 129.5(3) . . ?
C5 N1 Zn1 111.6(2) . . ?
C6 N2 C7 122.4(3) . . ?
C6 N2 Zn1 111.0(2) . . ?
C7 N2 Zn1 126.6(2) . . ?
N1 Zn1 N2 81.11(12) . . ?
N1 Zn1 Cl2 112.61(10) . . ?
N2 Zn1 Cl2 115.18(10) . . ?
N1 Zn1 Cl1 112.16(10) . . ?
N2 Zn1 Cl1 116.27(10) . . ?
Cl2 Zn1 Cl1 114.94(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.334(5) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(4) . ?
C5 C6 1.450(5) . ?
C6 N2 1.286(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(6) . ?
C7 C12 1.386(6) . ?
C7 N2 1.421(5) . ?
C8 C9 1.399(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(9) . ?
C10 C13 1.517(8) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 0.990(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1 Zn1 2.054(3) . ?
N2 Zn1 2.086(3) . ?
Cl1 Zn1 2.2097(14) . ?
Cl2 Zn1 2.1906(15) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.3(7) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C3 C4 C5 N1 -2.0(6) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
N1 C5 C6 N2 1.1(5) . . . . ?
C4 C5 C6 N2 178.7(4) . . . . ?
C12 C7 C8 C9 2.1(7) . . . . ?
N2 C7 C8 C9 -179.2(5) . . . . ?
C7 C8 C9 C10 -1.9(9) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C8 C9 C10 C13 -178.6(7) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C13 C10 C11 C12 179.5(7) . . . . ?
C10 C11 C12 C7 0.0(9) . . . . ?
C8 C7 C12 C11 -1.2(7) . . . . ?
N2 C7 C12 C11 -179.8(4) . . . . ?
C9 C10 C13 C14 -70(3) . . . . ?
C11 C10 C13 C14 111(3) . . . . ?
C2 C1 N1 C5 1.4(6) . . . . ?
C2 C1 N1 Zn1 -179.6(3) . . . . ?
C4 C5 N1 C1 0.2(6) . . . . ?
C6 C5 N1 C1 177.9(3) . . . . ?
C4 C5 N1 Zn1 -178.9(3) . . . . ?
C6 C5 N1 Zn1 -1.3(4) . . . . ?
C5 C6 N2 C7 -178.4(3) . . . . ?
C5 C6 N2 Zn1 -0.2(5) . . . . ?
C8 C7 N2 C6 166.0(4) . . . . ?
C12 C7 N2 C6 -15.3(6) . . . . ?
C8 C7 N2 Zn1 -11.9(5) . . . . ?
C12 C7 N2 Zn1 166.8(3) . . . . ?
C1 N1 Zn1 N2 -178.1(4) . . . . ?
C5 N1 Zn1 N2 0.9(3) . . . . ?
C1 N1 Zn1 Cl2 -64.5(4) . . . . ?
C5 N1 Zn1 Cl2 114.6(2) . . . . ?
C1 N1 Zn1 Cl1 67.0(3) . . . . ?
C5 N1 Zn1 Cl1 -113.9(2) . . . . ?
C6 N2 Zn1 N1 -0.4(3) . . . . ?
C7 N2 Zn1 N1 177.7(3) . . . . ?
C6 N2 Zn1 Cl2 -111.3(3) . . . . ?
C7 N2 Zn1 Cl2 66.9(3) . . . . ?
C6 N2 Zn1 Cl1 110.0(3) . . . . ?
C7 N2 Zn1 Cl1 -71.9(3) . . . . ?
