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#$Date: 2016-03-25 14:01:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179876 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017232.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_7017232
loop_
_publ_author_name
'Madhu, Vedichi'
'Das, Samar K.'
_publ_section_title
;
 Neutral coordination polymers based on a metal-mono(dithiolene) complex:
 synthesis, crystal structure and supramolecular chemistry of
 [Zn(dmit)(4,4'-bpy)](n), [Zn(dmit)(4,4'-bpe)](n) and [Zn(dmit)(bix)](n)
 (4,4'-bpy = 4,4'-bipyridine, 4,4'-bpe = trans-1,2-bis(4-pyridyl)ethene,
 bix = 1,4-bis(imidazole-1-ylmethyl)-benzene.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12901
_journal_page_last               12908
_journal_paper_doi               10.1039/c1dt10814j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C13 H8 N2 S5 Zn'
_chemical_formula_weight         417.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1288(16)
_cell_length_b                   14.655(3)
_cell_length_c                   11.670(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1529.6(5)
_computing_cell_refinement       'Bruker Smart (2003)'
_computing_data_collection       'Bruker Smart (2003)'
_computing_data_reduction        'Bruker SAINT-plus (2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17501
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (sheldrick 1997)'
_exptl_crystal_colour            Redish-purple
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0503
_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)+(0.0585P)²+0.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2850
_reflns_number_total             3608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10814j.txt
_cod_data_source_block           skd22_m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.32225(5) 0.20615(3) 0.37016(4) 0.01525(14) Uani 1 1 d .
S3 S 0.84218(10) 0.19969(7) 0.40078(9) 0.0192(2) Uani 1 1 d .
S1 S 0.44218(10) 0.12350(7) 0.52629(9) 0.0164(2) Uani 1 1 d .
S4 S 0.77146(10) 0.09183(7) 0.58648(9) 0.0172(2) Uani 1 1 d .
S2 S 0.52813(11) 0.25386(7) 0.29874(9) 0.0196(2) Uani 1 1 d .
S5 S 1.09000(10) 0.10385(7) 0.56343(9) 0.0182(2) Uani 1 1 d .
N2 N 0.1858(3) 0.1396(2) 0.2333(3) 0.0152(7) Uani 1 1 d .
C11 C 0.0384(4) 0.0291(2) 0.0486(3) 0.0127(7) Uani 1 1 d .
C2 C 0.6520(4) 0.1930(3) 0.4050(3) 0.0149(8) Uani 1 1 d .
C6 C 0.0391(4) 0.4593(2) 0.4824(3) 0.0144(8) Uani 1 1 d .
C1 C 0.6190(4) 0.1426(3) 0.4940(3) 0.0142(8) Uani 1 1 d .
N1 N 0.1933(3) 0.3092(2) 0.4162(3) 0.0139(6) Uani 1 1 d .
C12 C 0.1453(4) 0.0937(3) 0.0318(3) 0.0183(8) Uani 1 1 d .
H12 H 0.1689 0.1013 -0.0433 0.022 Uiso 1 1 calc R
C8 C 0.1057(4) 0.3606(3) 0.3366(4) 0.0215(9) Uani 1 1 d .
H8 H 0.0954 0.3449 0.2564 0.026 Uiso 1 1 calc R
C10 C 0.0086(4) 0.0228(3) 0.1615(3) 0.0181(8) Uani 1 1 d .
H10 H -0.0624 -0.0203 0.1776 0.022 Uiso 1 1 calc R
C5 C 0.1269(4) 0.4034(3) 0.5647(3) 0.0178(8) Uani 1 1 d .
H5 H 0.1354 0.4153 0.6458 0.021 Uiso 1 1 calc R
C3 C 0.9111(4) 0.1315(3) 0.5198(3) 0.0161(8) Uani 1 1 d .
C9 C 0.0825(4) 0.0792(3) 0.2494(3) 0.0171(8) Uani 1 1 d .
H9 H 0.0586 0.0747 0.3248 0.021 Uiso 1 1 calc R
C4 C 0.2017(4) 0.3304(3) 0.5285(3) 0.0195(8) Uani 1 1 d .
H4 H 0.2621 0.2934 0.5863 0.023 Uiso 1 1 calc R
C13 C 0.2167(4) 0.1466(3) 0.1253(3) 0.0175(8) Uani 1 1 d .
H13 H 0.2901 0.1893 0.1127 0.021 Uiso 1 1 calc R
C7 C 0.0291(4) 0.4357(3) 0.3655(3) 0.0217(9) Uani 1 1 d .
H7 H -0.0305 0.4712 0.3056 0.026 Uiso 1 1 calc R
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_3
N1 Zn1 N2 105.19(12) .
N1 Zn1 S1 113.01(9) .
N2 Zn1 S1 119.15(9) .
N1 Zn1 S2 114.97(9) .
N2 Zn1 S2 105.78(9) .
S1 Zn1 S2 98.87(4) .
C3 S3 C2 98.59(18) .
C1 S1 Zn1 93.38(13) .
C3 S4 C1 98.47(18) .
C2 S2 Zn1 92.70(13) .
C9 N2 C13 117.9(3) .
C9 N2 Zn1 122.6(3) .
C13 N2 Zn1 118.7(2) .
C12 C11 C10 116.6(3) .
C12 C11 C11 121.3(4) 3
C10 C11 C11 122.1(4) 3
C1 C2 S2 127.6(3) .
C1 C2 S3 115.2(3) .
S2 C2 S3 117.2(2) .
C5 C6 C7 116.5(3) .
C5 C6 C6 121.6(4) 3_566
C7 C6 C6 121.9(4) 3_566
C2 C1 S4 115.7(3) .
C2 C1 S1 127.4(3) .
S4 C1 S1 117.0(2) .
C8 N1 C4 117.6(3) .
C8 N1 Zn1 121.9(3) .
C4 N1 Zn1 120.4(3) .
C13 C12 C11 119.9(4) .
N1 C8 C7 122.9(4) .
C9 C10 C11 120.0(4) .
C4 C5 C6 119.9(4) .
S5 C3 S4 123.4(2) .
S5 C3 S3 124.5(2) .
S4 C3 S3 112.1(2) .
N2 C9 C10 123.0(4) .
N1 C4 C5 123.1(4) .
N2 C13 C12 122.6(4) .
C8 C7 C6 120.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.052(3) .
Zn1 N2 2.063(3) .
Zn1 S1 2.2772(11) .
Zn1 S2 2.3117(11) .
S3 C3 1.724(4) .
S3 C2 1.749(4) .
S1 C1 1.752(4) .
S4 C3 1.723(4) .
S4 C1 1.747(4) .
S2 C2 1.746(4) .
S5 C3 1.660(4) .
N2 C9 1.335(5) .
N2 C13 1.349(5) .
C11 C12 1.400(5) .
C11 C10 1.401(5) .
C11 C11 1.479(7) 3
C2 C1 1.357(5) .
C6 C5 1.389(5) .
C6 C7 1.393(5) .
C6 C6 1.488(7) 3_566
N1 C8 1.331(5) .
N1 C4 1.333(5) .
C12 C13 1.389(5) .
C8 C7 1.382(5) .
C10 C9 1.383(5) .
C5 C4 1.381(5) .
