#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211363.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_7211363
loop_
_publ_author_name
'Jiang, Lu'
'Wang, Zhe'
'Bai, Shi-Qiang'
'Hor, T. S. Andy'
_publ_section_title
;
 Tuning the Zn(ii) coordination assembly by adjusting the spacers of
 2-pyridylthiomethyl functionalized 1,2,3-triazoles
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10451
_journal_paper_doi               10.1039/c3ce41385c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H26 Cl4 N10 S2 Zn2'
_chemical_formula_weight         839.25
_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                 100.9140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9397(5)
_cell_length_b                   17.7137(9)
_cell_length_c                   10.9396(6)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.22
_cell_volume                     1701.01(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11963
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.7043
_exptl_absorpt_correction_T_min  0.3521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0264
_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)+(0.0304P)²+1.1292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                3603
_reflns_number_total             3905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41385c.txt
_cod_data_source_block           9571
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211363
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 0.23274(2) -0.002044(10) 0.790934(17) 0.01529(7) Uani 1 1 d .
Cl1 Cl 0.18277(5) -0.12354(2) 0.80995(4) 0.02128(10) Uani 1 1 d .
Cl2 Cl 0.10619(5) 0.08194(2) 0.88294(4) 0.01988(10) Uani 1 1 d .
S1 S 0.41909(5) 0.19764(2) 0.80337(4) 0.02110(10) Uani 1 1 d .
N1 N 0.46491(17) 0.00936(8) 0.83388(13) 0.0156(3) Uani 1 1 d .
N2 N 0.54360(16) -0.04628(8) 0.79546(13) 0.0164(3) Uani 1 1 d .
N3 N 0.68930(16) -0.02600(8) 0.82676(13) 0.0150(3) Uani 1 1 d .
N4 N 0.80085(17) -0.02141(9) 0.39582(13) 0.0182(3) Uani 1 1 d .
N5 N 0.71571(18) 0.20978(9) 0.79532(15) 0.0243(3) Uani 1 1 d .
C1 C 0.56077(19) 0.06489(9) 0.88767(15) 0.0156(3) Uani 1 1 d .
C2 C 0.70644(19) 0.04179(9) 0.88378(15) 0.0158(3) Uani 1 1 d .
H2 H 0.7988 0.0678 0.9145 0.019 Uiso 1 1 calc R
C3 C 0.5063(2) 0.13721(9) 0.93196(15) 0.0181(3) Uani 1 1 d .
H3A H 0.5933 0.1641 0.9831 0.022 Uiso 1 1 calc R
H3B H 0.4310 0.1265 0.9854 0.022 Uiso 1 1 calc R
C4 C 0.5753(2) 0.21171(9) 0.72686(17) 0.0197(3) Uani 1 1 d .
C5 C 0.5448(2) 0.22442(11) 0.59878(18) 0.0266(4) Uani 1 1 d .
H5 H 0.4430 0.2263 0.5536 0.032 Uiso 1 1 calc R
C6 C 0.6668(3) 0.23421(12) 0.53930(19) 0.0318(4) Uani 1 1 d .
H6 H 0.6503 0.2432 0.4522 0.038 Uiso 1 1 calc R
C7 C 0.8136(2) 0.23079(11) 0.6084(2) 0.0322(5) Uani 1 1 d .
H7 H 0.8994 0.2365 0.5696 0.039 Uiso 1 1 calc R
C8 C 0.8319(2) 0.21889(11) 0.7347(2) 0.0291(4) Uani 1 1 d .
H8 H 0.9327 0.2170 0.7818 0.035 Uiso 1 1 calc R
C9 C 0.80481(19) -0.07096(10) 0.78136(15) 0.0174(3) Uani 1 1 d .
H9A H 0.7834 -0.1253 0.7899 0.021 Uiso 1 1 calc R
H9B H 0.9065 -0.0600 0.8320 0.021 Uiso 1 1 calc R
C10 C 0.7591(3) 0.03080(11) 0.47113(17) 0.0280(4) Uani 1 1 d .
H10 H 0.7280 0.0791 0.4378 0.034 Uiso 1 1 calc R
C11 C 0.7595(3) 0.01729(11) 0.59541(18) 0.0281(4) Uani 1 1 d .
H11 H 0.7289 0.0558 0.6460 0.034 Uiso 1 1 calc R
C12 C 0.80462(18) -0.05270(10) 0.64613(15) 0.0164(3) Uani 1 1 d .
C13 C 0.8506(2) -0.10613(10) 0.56865(16) 0.0228(4) Uani 1 1 d .
H13 H 0.8846 -0.1544 0.6001 0.027 Uiso 1 1 calc R
C14 C 0.8467(2) -0.08843(11) 0.44483(16) 0.0233(4) Uani 1 1 d .
H14 H 0.8779 -0.1256 0.3924 0.028 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N4 99.17(6) . 3_656
N1 Zn1 Cl1 106.71(4) . .
N4 Zn1 Cl1 107.23(4) 3_656 .
N1 Zn1 Cl2 114.24(4) . .
N4 Zn1 Cl2 108.94(4) 3_656 .
Cl1 Zn1 Cl2 118.608(18) . .
C4 S1 C3 100.74(8) . .
N2 N1 C1 110.23(14) . .
N2 N1 Zn1 115.44(11) . .
C1 N1 Zn1 134.17(11) . .
N1 N2 N3 105.67(13) . .
N2 N3 C2 112.27(14) . .
N2 N3 C9 118.98(14) . .
C2 N3 C9 128.02(14) . .
C14 N4 C10 117.89(15) . .
C14 N4 Zn1 123.80(12) . 3_656
C10 N4 Zn1 117.92(12) . 3_656
C4 N5 C8 116.91(17) . .
N1 C1 C2 107.10(14) . .
N1 C1 C3 123.08(15) . .
C2 C1 C3 129.71(16) . .
N3 C2 C1 104.73(14) . .
C1 C3 S1 111.96(11) . .
N5 C4 C5 123.54(17) . .
N5 C4 S1 118.15(13) . .
C5 C4 S1 118.32(14) . .
C6 C5 C4 118.13(19) . .
C5 C6 C7 119.15(19) . .
C8 C7 C6 118.37(18) . .
N5 C8 C7 123.87(19) . .
N3 C9 C12 110.18(13) . .
N4 C10 C11 122.54(17) . .
C10 C11 C12 119.70(17) . .
C13 C12 C11 117.66(16) . .
C13 C12 C9 120.45(15) . .
C11 C12 C9 121.89(15) . .
C12 C13 C14 119.26(16) . .
N4 C14 C13 122.93(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0494(15) .
Zn1 N4 2.0504(14) 3_656
Zn1 Cl1 2.2158(5) .
Zn1 Cl2 2.2220(4) .
S1 C4 1.7766(18) .
S1 C3 1.8215(17) .
N1 N2 1.3246(19) .
N1 C1 1.363(2) .
N2 N3 1.3319(19) .
N3 C2 1.349(2) .
N3 C9 1.463(2) .
N4 C14 1.335(2) .
N4 C10 1.338(2) .
N4 Zn1 2.0504(14) 3_656
N5 C4 1.335(2) .
N5 C8 1.344(2) .
C1 C2 1.373(2) .
C1 C3 1.484(2) .
C4 C5 1.394(3) .
C5 C6 1.383(3) .
C6 C7 1.386(3) .
C7 C8 1.376(3) .
C9 C12 1.514(2) .
C10 C11 1.380(3) .
C11 C12 1.387(3) .
C12 C13 1.384(2) .
C13 C14 1.384(2) .
