#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/74/2217416.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_2217416
loop_
_publ_author_name
'Li-Juan Chen'
'Ming-Xing Yang'
'Xiao-Hua Chen'
'Shen Lin'
_publ_section_title
catena-Poly[[dichloridozinc(II)]-μ-2,5-di-4-pyridyl-1,3,4-thiadiazole-κ²N²:N⁵]
_journal_coeditor_code           BI2274
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m393
_journal_page_last               m393
_journal_paper_doi               10.1107/S1600536808001967
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C12 H8 N4 S)]'
_chemical_formula_moiety         '[Zn(C12 H8 N4 S)Cl2]n'
_chemical_formula_sum            'C12 H8 Cl2 N4 S Zn'
_chemical_formula_weight         376.55
_chemical_name_systematic
;
catena-Poly[[dichloridozinc(II)]-μ-2,5-di-4-pyridyl-1,3,4-thiadiazole-
κ²N²:N⁵]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.459(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9990(13)
_cell_length_b                   5.4039(5)
_cell_length_c                   20.195(2)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.9109
_cell_volume                     1390.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'SHELXL97 (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10073
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0371
_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)+(0.0439P)²+0.6049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2688
_reflns_number_total             3155
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217416
_cod_database_fobs_code          2217416
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_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
Zn Zn1 1.45602(2) 1.18961(6) 0.680619(15) 0.03305(12) Uani d . 1
S S1 1.23784(6) 0.24683(15) 0.42060(4) 0.04195(19) Uani d . 1
Cl Cl1 1.34567(6) 1.43843(14) 0.71674(4) 0.04576(19) Uani d . 1
Cl Cl2 1.59540(6) 1.29522(15) 0.63700(4) 0.0476(2) Uani d . 1
N N1 1.37010(17) 0.9563(4) 0.60991(10) 0.0325(5) Uani d . 1
N N2 1.10437(18) 0.3373(5) 0.49394(11) 0.0374(5) Uani d . 1
N N3 1.06015(18) 0.1586(5) 0.45020(12) 0.0385(6) Uani d . 1
N N4 1.01683(17) -0.4543(4) 0.25889(10) 0.0320(5) Uani d . 1
C C1 1.2665(2) 0.9276(5) 0.60620(14) 0.0376(6) Uani d . 1
H H1A 1.2329 1.0288 0.6325 0.045 Uiso calc R 1
C C2 1.2081(2) 0.7546(6) 0.56503(14) 0.0370(6) Uani d . 1
H H2A 1.1362 0.7423 0.5630 0.044 Uiso calc R 1
C C3 1.2576(2) 0.5981(5) 0.52646(12) 0.0321(6) Uani d . 1
C C4 1.3644(2) 0.6283(6) 0.53025(14) 0.0397(7) Uani d . 1
H H4A 1.4002 0.5273 0.5052 0.048 Uiso calc R 1
C C5 1.4169(2) 0.8089(6) 0.57142(14) 0.0403(7) Uani d . 1
H H5A 1.4883 0.8300 0.5727 0.048 Uiso calc R 1
C C6 1.1964(2) 0.4066(5) 0.48470(12) 0.0308(6) Uani d . 1
C C7 1.1201(2) 0.0891(5) 0.40919(13) 0.0314(6) Uani d . 1
C C8 1.0874(2) -0.1003(5) 0.35760(13) 0.0317(6) Uani d . 1
C C9 1.0054(2) -0.2613(5) 0.36310(14) 0.0360(6) Uani d . 1
H H9A 0.9736 -0.2536 0.4004 0.043 Uiso calc R 1
C C10 0.9723(2) -0.4310(5) 0.31285(13) 0.0364(6) Uani d . 1
H H10A 0.9165 -0.5344 0.3165 0.044 Uiso calc R 1
C C11 1.0960(2) -0.3019(5) 0.25406(14) 0.0390(7) Uani d . 1
H H11A 1.1278 -0.3178 0.2169 0.047 Uiso calc R 1
C C12 1.1329(2) -0.1232(6) 0.30118(14) 0.0389(6) Uani d . 1
H H12A 1.1875 -0.0193 0.2954 0.047 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'
S S 0.1246 0.1234 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Zn1 N1 4_666 . 103.11(9) yes
N4 Zn1 Cl1 4_666 . 107.44(6) yes
N1 Zn1 Cl1 . . 107.78(7) yes
N4 Zn1 Cl2 4_666 . 104.00(7) yes
N1 Zn1 Cl2 . . 104.64(6) yes
Cl1 Zn1 Cl2 . . 127.44(3) yes
C7 S1 C6 . . 86.95(13) ?
C5 N1 C1 . . 117.7(2) ?
C5 N1 Zn1 . . 121.31(18) ?
C1 N1 Zn1 . . 120.60(18) ?
C6 N2 N3 . . 113.2(2) ?
C7 N3 N2 . . 113.0(2) ?
C10 N4 C11 . . 117.7(2) ?
C10 N4 Zn1 . 4_565 121.41(18) ?
C11 N4 Zn1 . 4_565 120.52(18) ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1A . . 118.7 ?
C2 C1 H1A . . 118.7 ?
C1 C2 C3 . . 119.4(3) ?
C1 C2 H2A . . 120.3 ?
C3 C2 H2A . . 120.3 ?
C2 C3 C4 . . 117.9(3) ?
C2 C3 C6 . . 119.5(2) ?
C4 C3 C6 . . 122.6(2) ?
C5 C4 C3 . . 119.3(3) ?
C5 C4 H4A . . 120.3 ?
C3 C4 H4A . . 120.3 ?
N1 C5 C4 . . 123.0(3) ?
N1 C5 H5A . . 118.5 ?
C4 C5 H5A . . 118.5 ?
N2 C6 C3 . . 122.0(2) ?
N2 C6 S1 . . 113.3(2) ?
C3 C6 S1 . . 124.68(19) ?
N3 C7 C8 . . 122.0(2) ?
N3 C7 S1 . . 113.6(2) ?
C8 C7 S1 . . 124.45(19) ?
C12 C8 C9 . . 117.7(3) ?
C12 C8 C7 . . 122.4(2) ?
C9 C8 C7 . . 119.9(2) ?
C10 C9 C8 . . 119.3(2) ?
C10 C9 H9A . . 120.3 ?
C8 C9 H9A . . 120.3 ?
N4 C10 C9 . . 122.9(3) ?
N4 C10 H10A . . 118.6 ?
C9 C10 H10A . . 118.6 ?
N4 C11 C12 . . 123.4(2) ?
N4 C11 H11A . . 118.3 ?
C12 C11 H11A . . 118.3 ?
C11 C12 C8 . . 118.9(3) ?
C11 C12 H12A . . 120.5 ?
C8 C12 H12A . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N4 4_666 2.060(2) yes
Zn1 N1 . 2.060(2) yes
Zn1 Cl1 . 2.1939(8) yes
Zn1 Cl2 . 2.2402(8) yes
S1 C7 . 1.727(3) ?
S1 C6 . 1.729(3) ?
N1 C5 . 1.341(3) ?
N1 C1 . 1.343(3) ?
N2 C6 . 1.302(3) ?
N2 N3 . 1.357(3) ?
N3 C7 . 1.301(3) ?
N4 C10 . 1.337(3) ?
N4 C11 . 1.337(3) ?
C1 C2 . 1.375(4) ?
C1 H1A . 0.930 ?
C2 C3 . 1.391(4) ?
C2 H2A . 0.930 ?
C3 C4 . 1.384(4) ?
C3 C6 . 1.466(4) ?
C4 C5 . 1.373(4) ?
C4 H4A . 0.930 ?
C5 H5A . 0.930 ?
C7 C8 . 1.462(4) ?
C8 C12 . 1.390(4) ?
C8 C9 . 1.397(4) ?
C9 C10 . 1.372(4) ?
C9 H9A . 0.930 ?
C10 H10A . 0.930 ?
C11 C12 . 1.374(4) ?
C11 H11A . 0.930 ?
C12 H12A . 0.930 ?
