#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:32:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179185 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/31/4313153.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_4313153
loop_
_publ_author_name
'Xiangru Meng'
'Yinglin Song'
'Hongwei Hou'
'Yaoting Fan'
'Gang Li'
'Yu Zhu'
_publ_section_title
;
 Novel Pb and Zn Coordination Polymers: Synthesis, Molecular Structures,
 and Third-Order Nonlinear Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1306
_journal_page_last               1315
_journal_paper_doi               10.1021/ic0259282
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H16 N8 S2 Zn'
_chemical_formula_weight         473.88
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                98.42(3)
_cell_angle_beta                 106.65(3)
_cell_angle_gamma                90.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.218(2)
_cell_length_b                   13.251(3)
_cell_length_c                   8.210(2)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     1052.2(4)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation  frame'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3033
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0925P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1587
_refine_ls_wR_factor_obs         0.1464
_reflns_number_observed          2446
_reflns_number_total             3033
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0259282_s1_2.cif
_cod_data_source_block           Polymer2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.87218(7) 0.79120(5) 0.51988(9) 0.0483(3) Uani 1 d . .
N1 N 0.8269(5) 0.9159(3) 0.6612(6) 0.0512(12) Uani 1 d . .
N2 N 0.7001(5) 0.9192(4) 0.6706(7) 0.0570(14) Uani 1 d . .
N3 N 0.6912(5) 1.0074(4) 0.7688(7) 0.0543(13) Uani 1 d . .
N4 N 0.8690(5) 0.6643(3) 0.6326(6) 0.0489(12) Uani 1 d . .
N5 N 0.7476(5) 0.6328(4) 0.6348(7) 0.0529(13) Uani 1 d . .
N6 N 0.7594(5) 0.5429(4) 0.6921(6) 0.0492(12) Uani 1 d . .
N7 N 0.7186(6) 0.7648(4) 0.3127(7) 0.0624(15) Uani 1 d . .
N8 N 1.0577(6) 0.8090(4) 0.5139(7) 0.0634(15) Uani 1 d . .
S1 S 0.5048(2) 0.6836(2) 0.0321(3) 0.0970(8) Uani 1 d . .
S2 S 1.3329(2) 0.7987(2) 0.5353(3) 0.0894(7) Uani 1 d . .
C1 C 0.9022(6) 1.0027(4) 0.7583(7) 0.0419(13) Uani 1 d . .
C2 C 1.0384(6) 1.0348(4) 0.7902(7) 0.0488(14) Uani 1 d . .
H2B H 1.0980(6) 0.9963(4) 0.7427(7) 0.059 Uiso 1 calc R .
C3 C 1.0795(7) 1.1267(5) 0.8959(8) 0.060(2) Uani 1 d . .
H3A H 1.1704(7) 1.1499(5) 0.9241(8) 0.072 Uiso 1 calc R .
C4 C 0.9888(8) 1.1862(5) 0.9624(8) 0.063(2) Uani 1 d . .
H4A H 1.0215(8) 1.2488(5) 1.0304(8) 0.076 Uiso 1 calc R .
C5 C 0.8531(7) 1.1569(5) 0.9323(8) 0.062(2) Uani 1 d . .
H5B H 0.7936(7) 1.1965(5) 0.9786(8) 0.074 Uiso 1 calc R .
C6 C 0.8121(6) 1.0621(4) 0.8258(8) 0.0497(15) Uani 1 d . .
C7 C 0.5618(7) 1.0288(5) 0.8104(9) 0.067(2) Uani 1 d . .
H7A H 0.4855(7) 0.9956(5) 0.7174(9) 0.080 Uiso 1 calc R .
H7B H 0.5495(7) 1.1018(5) 0.8233(9) 0.080 Uiso 1 calc R .
C8 C 0.5648(7) 0.9901(6) 0.9747(10) 0.075(2) Uani 1 d . .
H8A H 0.6421(7) 1.0231(6) 1.0665(10) 0.090 Uiso 1 calc R .
H8B H 0.5778(7) 0.9172(6) 0.9607(10) 0.090 Uiso 1 calc R .
C9 C 0.5072(6) 0.5157(6) 0.5952(8) 0.065(2) Uani 1 d . .
H9A H 0.4981(6) 0.5889(6) 0.6171(8) 0.078 Uiso 1 calc R .
H9B H 0.4327(6) 0.4827(6) 0.6221(8) 0.078 Uiso 1 calc R .
C10 C 0.6400(6) 0.4897(6) 0.7137(9) 0.065(2) Uani 1 d . .
H10A H 0.6379(6) 0.5076(6) 0.8317(9) 0.078 Uiso 1 calc R .
H10B H 0.6497(6) 0.4166(6) 0.6923(9) 0.078 Uiso 1 calc R .
C11 C 0.8921(5) 0.5140(4) 0.7273(7) 0.0405(13) Uani 1 d . .
C12 C 0.9529(6) 0.4274(4) 0.7897(7) 0.051(2) Uani 1 d . .
H12A H 0.9031(6) 0.3744(4) 0.8107(7) 0.061 Uiso 1 calc R .
C13 C 1.0921(7) 0.4272(5) 0.8175(8) 0.058(2) Uani 1 d . .
H13A H 1.1389(7) 0.3727(5) 0.8621(8) 0.070 Uiso 1 calc R .
C14 C 1.1662(6) 0.5064(5) 0.7809(8) 0.058(2) Uani 1 d . .
H14A H 1.2601(6) 0.5020(5) 0.8007(8) 0.069 Uiso 1 calc R .
C15 C 1.1046(6) 0.5898(4) 0.7169(7) 0.0502(15) Uani 1 d . .
H15A H 1.1538(6) 0.6417(4) 0.6918(7) 0.060 Uiso 1 calc R .
C16 C 0.9617(5) 0.5925(4) 0.6911(7) 0.0417(13) Uani 1 d . .
C17 C 0.6293(6) 0.7297(4) 0.1966(8) 0.055(2) Uani 1 d . .
C18 C 1.1738(7) 0.8045(4) 0.5211(8) 0.053(2) Uani 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'
S S 0.1246 0.1234 '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
N8 Zn1 N7 122.6(2) . . ?
N8 Zn1 N1 108.4(2) . . ?
N7 Zn1 N1 105.5(2) . . ?
N8 Zn1 N4 105.3(2) . . ?
N7 Zn1 N4 103.4(2) . . ?
N1 Zn1 N4 111.4(2) . . ?
N2 N1 C1 109.7(4) . . ?
N2 N1 Zn1 116.5(4) . . ?
C1 N1 Zn1 133.7(4) . . ?
N1 N2 N3 107.1(5) . . ?
N2 N3 C6 111.6(5) . . ?
N2 N3 C7 119.0(5) . . ?
C6 N3 C7 129.2(5) . . ?
N5 N4 C16 108.5(5) . . ?
N5 N4 Zn1 115.1(4) . . ?
C16 N4 Zn1 135.8(4) . . ?
N4 N5 N6 108.1(4) . . ?
N5 N6 C11 110.7(5) . . ?
N5 N6 C10 120.7(5) . . ?
C11 N6 C10 128.5(5) . . ?
C17 N7 Zn1 166.4(6) . . ?
C18 N8 Zn1 168.6(5) . . ?
N1 C1 C2 131.9(5) . . ?
N1 C1 C6 106.3(5) . . ?
C2 C1 C6 121.7(5) . . ?
C3 C2 C1 116.1(5) . . ?
C3 C2 H2B 122.0(4) . . ?
C1 C2 H2B 122.0(3) . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3A 119.0(4) . . ?
C4 C3 H3A 119.0(4) . . ?
C5 C4 C3 123.3(5) . . ?
C5 C4 H4A 118.3(4) . . ?
C3 C4 H4A 118.3(4) . . ?
C4 C5 C6 114.4(6) . . ?
C4 C5 H5B 122.8(4) . . ?
C6 C5 H5B 122.8(4) . . ?
N3 C6 C1 105.2(5) . . ?
N3 C6 C5 132.4(6) . . ?
C1 C6 C5 122.5(6) . . ?
N3 C7 C8 109.7(5) . . ?
N3 C7 H7A 109.7(4) . . ?
C8 C7 H7A 109.7(4) . . ?
N3 C7 H7B 109.7(3) . . ?
C8 C7 H7B 109.7(4) . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C8 112.5(8) . 2_677 ?
C7 C8 H8A 109.1(4) . . ?
C8 C8 H8A 109.1(6) 2_677 . ?
C7 C8 H8B 109.1(4) . . ?
C8 C8 H8B 109.1(6) 2_677 . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C9 114.4(7) . 2_666 ?
C10 C9 H9A 108.7(4) . . ?
C9 C9 H9A 108.7(6) 2_666 . ?
C10 C9 H9B 108.7(4) . . ?
C9 C9 H9B 108.7(5) 2_666 . ?
H9A C9 H9B 107.6 . . ?
N6 C10 C9 112.8(6) . . ?
N6 C10 H10A 109.0(3) . . ?
C9 C10 H10A 109.0(4) . . ?
N6 C10 H10B 109.0(3) . . ?
C9 C10 H10B 109.0(4) . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 N6 104.5(5) . . ?
C16 C11 C12 124.3(5) . . ?
N6 C11 C12 131.2(6) . . ?
C13 C12 C11 114.6(6) . . ?
C13 C12 H12A 122.7(4) . . ?
C11 C12 H12A 122.7(4) . . ?
C12 C13 C14 122.4(6) . . ?
C12 C13 H13A 118.8(4) . . ?
C14 C13 H13A 118.8(3) . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14A 118.9(4) . . ?
C13 C14 H14A 118.9(4) . . ?
C14 C15 C16 116.2(6) . . ?
C14 C15 H15A 121.9(4) . . ?
C16 C15 H15A 121.9(3) . . ?
C11 C16 N4 108.2(5) . . ?
C11 C16 C15 120.3(5) . . ?
N4 C16 C15 131.5(5) . . ?
N7 C17 S1 178.4(6) . . ?
N8 C18 S2 178.8(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
Zn1 N8 1.925(6) . ?
Zn1 N7 1.941(5) . ?
Zn1 N1 2.011(5) . ?
Zn1 N4 2.039(5) . ?
N1 N2 1.321(6) . ?
N1 C1 1.386(7) . ?
N2 N3 1.339(6) . ?
N3 C6 1.353(7) . ?
N3 C7 1.477(8) . ?
N4 N5 1.313(7) . ?
N4 C16 1.384(7) . ?
N5 N6 1.338(7) . ?
N6 C11 1.373(7) . ?
N6 C10 1.472(8) . ?
N7 C17 1.151(7) . ?
N8 C18 1.173(8) . ?
S1 C17 1.607(7) . ?
S2 C18 1.599(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.396(8) . ?
C2 C3 1.374(8) . ?
C2 H2B 0.93 . ?
C3 C4 1.397(9) . ?
C3 H3A 0.93 . ?
C4 C5 1.380(9) . ?
C4 H4A 0.93 . ?
C5 C6 1.407(8) . ?
C5 H5B 0.93 . ?
C7 C8 1.504(10) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C8 1.511(12) 2_677 ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.501(9) . ?
C9 C9 1.521(12) 2_666 ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C16 1.371(8) . ?
C11 C12 1.401(7) . ?
C12 C13 1.374(8) . ?
C12 H12A 0.93 . ?
C13 C14 1.407(9) . ?
C13 H13A 0.93 . ?
C14 C15 1.373(8) . ?
C14 H14A 0.93 . ?
C15 C16 1.415(8) . ?
C15 H15A 0.93 . ?
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
N8 Zn1 N1 N2 176.2(4) . . . . ?
N7 Zn1 N1 N2 43.2(5) . . . . ?
N4 Zn1 N1 N2 -68.4(5) . . . . ?
N8 Zn1 N1 C1 -5.2(6) . . . . ?
N7 Zn1 N1 C1 -138.2(6) . . . . ?
N4 Zn1 N1 C1 110.2(6) . . . . ?
C1 N1 N2 N3 1.3(7) . . . . ?
Zn1 N1 N2 N3 -179.8(4) . . . . ?
N1 N2 N3 C6 -0.5(7) . . . . ?
N1 N2 N3 C7 -176.3(5) . . . . ?
N8 Zn1 N4 N5 -173.9(4) . . . . ?
N7 Zn1 N4 N5 -44.2(4) . . . . ?
N1 Zn1 N4 N5 68.7(4) . . . . ?
N8 Zn1 N4 C16 -4.0(6) . . . . ?
N7 Zn1 N4 C16 125.7(5) . . . . ?
N1 Zn1 N4 C16 -121.3(5) . . . . ?
C16 N4 N5 N6 -0.3(6) . . . . ?
Zn1 N4 N5 N6 172.3(3) . . . . ?
N4 N5 N6 C11 -0.5(6) . . . . ?
N4 N5 N6 C10 178.2(5) . . . . ?
N8 Zn1 N7 C17 102.5(24) . . . . ?
N1 Zn1 N7 C17 -133.0(24) . . . . ?
N4 Zn1 N7 C17 -15.8(24) . . . . ?
N7 Zn1 N8 C18 -112.6(28) . . . . ?
N1 Zn1 N8 C18 124.1(28) . . . . ?
N4 Zn1 N8 C18 4.8(28) . . . . ?
N2 N1 C1 C2 179.8(6) . . . . ?
Zn1 N1 C1 C2 1.1(10) . . . . ?
N2 N1 C1 C6 -1.5(7) . . . . ?
Zn1 N1 C1 C6 179.8(4) . . . . ?
N1 C1 C2 C3 -179.5(6) . . . . ?
C6 C1 C2 C3 1.9(9) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C2 C3 C4 C5 2.0(10) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
N2 N3 C6 C1 -0.4(7) . . . . ?
C7 N3 C6 C1 174.8(6) . . . . ?
N2 N3 C6 C5 -179.0(6) . . . . ?
C7 N3 C6 C5 -3.8(12) . . . . ?
N1 C1 C6 N3 1.1(7) . . . . ?
C2 C1 C6 N3 -180.0(5) . . . . ?
N1 C1 C6 C5 179.9(6) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
C4 C5 C6 N3 179.1(7) . . . . ?
C4 C5 C6 C1 0.7(9) . . . . ?
N2 N3 C7 C8 90.5(7) . . . . ?
C6 N3 C7 C8 -84.4(8) . . . . ?
N3 C7 C8 C8 179.8(8) . . . 2_677 ?
N5 N6 C10 C9 27.1(8) . . . . ?
C11 N6 C10 C9 -154.4(6) . . . . ?
C9 C9 C10 N6 62.9(9) 2_666 . . . ?
N5 N6 C11 C16 1.1(6) . . . . ?
C10 N6 C11 C16 -177.5(5) . . . . ?
N5 N6 C11 C12 179.7(6) . . . . ?
C10 N6 C11 C12 1.1(10) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
N6 C11 C12 C13 -176.8(6) . . . . ?
C11 C12 C13 C14 -1.8(9) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
N6 C11 C16 N4 -1.2(6) . . . . ?
C12 C11 C16 N4 -179.9(5) . . . . ?
N6 C11 C16 C15 178.5(5) . . . . ?
C12 C11 C16 C15 -0.2(9) . . . . ?
N5 N4 C16 C11 1.0(6) . . . . ?
Zn1 N4 C16 C11 -169.4(4) . . . . ?
N5 N4 C16 C15 -178.7(5) . . . . ?
Zn1 N4 C16 C15 10.9(9) . . . . ?
C14 C15 C16 C11 -0.9(8) . . . . ?
C14 C15 C16 N4 178.7(6) . . . . ?
Zn1 N7 C17 S1 -163.7(191) . . . . ?
Zn1 N8 C18 S2 -66.0(280) . . . . ?
