#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/58/2015824.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_2015824
loop_
_publ_author_name
'Yu-Mei Zhang'
'Yu-Ping Zhang'
'Bao-Long Li'
'Yong Zhang'
_publ_section_title
;A novel dimeric zinc(II) complex:
 bis[μ-1,2-bis(1H-1,2,4-triazol-1-yl)ethane-κ²N⁴:N^4'^]bis[diisothiocyanatozinc(II)]
;
_journal_coeditor_code           AV3065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m120
_journal_page_last               m122
_journal_paper_doi               10.1107/S0108270107005215
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (N C S)4 (C6 H8 N6)2]'
_chemical_formula_moiety         'C16 H16 N16 S4 Zn2'
_chemical_formula_sum            'C16 H16 N16 S4 Zn2'
_chemical_formula_weight         691.51
_chemical_name_systematic
;
bis[μ-1,2-bis(1H-1,2,4-triazol-1-yl)ethane-
κ²N⁴:N^4'^]bis[diisothiocyanatozinc(II)]
;
_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
_cell_angle_alpha                80.784(13)
_cell_angle_beta                 68.195(11)
_cell_angle_gamma                87.373(14)
_cell_formula_units_Z            1
_cell_length_a                   8.3859(14)
_cell_length_b                   8.7715(19)
_cell_length_c                   10.0402(10)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.4010
_cell_volume                     676.8(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6769
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0324
_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)+(0.0453P)²+0.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2192
_reflns_number_total             2462
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3065.cif
_cod_data_source_block           I
_cod_database_code               2015824
_cod_database_fobs_code          2015824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.13787(4) 0.25826(4) 0.60212(3) 0.03123(13) Uani d . 1
S S1 -0.35612(10) 0.15645(10) 0.52657(9) 0.0405(2) Uani d . 1
S S2 -0.10257(10) 0.65350(10) 0.86288(9) 0.0411(2) Uani d . 1
N N1 0.4950(3) 0.3109(3) 0.1842(2) 0.0257(5) Uani d . 1
N N2 0.5188(3) 0.4511(3) 0.2172(2) 0.0332(6) Uani d . 1
N N3 0.3254(3) 0.3067(3) 0.4078(2) 0.0285(5) Uani d . 1
N N4 0.7652(3) 0.0662(3) 0.0910(2) 0.0264(5) Uani d . 1
N N5 0.6985(3) -0.0600(3) 0.0645(3) 0.0349(6) Uani d . 1
N N6 0.8002(3) -0.1243(3) 0.2427(2) 0.0272(5) Uani d . 1
N N7 -0.0638(4) 0.1722(3) 0.5900(3) 0.0451(7) Uani d . 1
N N8 0.0852(4) 0.4535(3) 0.6766(3) 0.0474(7) Uani d . 1
C C1 0.4128(4) 0.4427(3) 0.3526(3) 0.0336(7) Uani d . 1
H H1 0.3986 0.5248 0.4071 0.040 Uiso calc R 1
C C2 0.3803(4) 0.2279(3) 0.2972(3) 0.0302(6) Uani d . 1
H H2 0.3424 0.1268 0.2993 0.036 Uiso calc R 1
C C3 0.7233(4) -0.1712(3) 0.1583(3) 0.0324(6) Uani d . 1
H H3 0.6904 -0.2756 0.1666 0.039 Uiso calc R 1
C C4 0.8238(3) 0.0256(3) 0.1965(3) 0.0279(6) Uani d . 1
H H4 0.8753 0.0940 0.2338 0.034 Uiso calc R 1
C C5 0.5807(4) 0.2739(3) 0.0379(3) 0.0313(6) Uani d . 1
H H5A 0.5830 0.3670 -0.0331 0.038 Uiso calc R 1
H H5B 0.5131 0.1928 0.0234 0.038 Uiso calc R 1
C C6 0.7627(4) 0.2185(3) 0.0076(3) 0.0311(6) Uani d . 1
H H6A 0.8203 0.2134 -0.0973 0.037 Uiso calc R 1
H H6B 0.8274 0.2933 0.0332 0.037 Uiso calc R 1
C C7 -0.1837(4) 0.1664(3) 0.5632(3) 0.0316(6) Uani d . 1
C C8 0.0083(4) 0.5370(3) 0.7532(3) 0.0307(6) Uani d . 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'
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_3
_geom_angle
_geom_angle_publ_flag
N7 Zn1 N8 . 110.66(12) yes
N7 Zn1 N3 . 112.05(11) yes
N8 Zn1 N3 . 105.54(11) yes
N7 Zn1 N6 2_656 109.15(10) yes
N8 Zn1 N6 2_656 102.35(11) yes
N3 Zn1 N6 2_656 116.53(9) yes
C2 N1 N2 . 110.2(2) no
C2 N1 C5 . 128.4(2) no
N2 N1 C5 . 121.2(2) no
C1 N2 N1 . 102.5(2) no
C2 N3 C1 . 103.5(2) no
C2 N3 Zn1 . 130.4(2) no
C1 N3 Zn1 . 125.69(19) no
C4 N4 N5 . 110.1(2) no
C4 N4 C6 . 129.6(2) no
N5 N4 C6 . 120.4(2) no
C3 N5 N4 . 102.5(2) no
C4 N6 C3 . 103.5(2) no
C4 N6 Zn1 2_656 129.92(19) no
C3 N6 Zn1 2_656 126.59(19) no
C7 N7 Zn1 . 159.1(3) yes
C8 N8 Zn1 . 156.4(3) yes
N2 C1 N3 . 114.1(3) no
N2 C1 H1 . 123.0 no
N3 C1 H1 . 123.0 no
N1 C2 N3 . 109.8(3) no
N1 C2 H2 . 125.1 no
N3 C2 H2 . 125.1 no
N5 C3 N6 . 114.1(3) no
N5 C3 H3 . 123.0 no
N6 C3 H3 . 123.0 no
N4 C4 N6 . 109.9(2) no
N4 C4 H4 . 125.1 no
N6 C4 H4 . 125.1 no
N1 C5 C6 . 113.4(2) no
N1 C5 H5A . 108.9 no
C6 C5 H5A . 108.9 no
N1 C5 H5B . 108.9 no
C6 C5 H5B . 108.9 no
H5A C5 H5B . 107.7 no
N4 C6 C5 . 111.3(2) no
N4 C6 H6A . 109.4 no
C5 C6 H6A . 109.4 no
N4 C6 H6B . 109.4 no
C5 C6 H6B . 109.4 no
H6A C6 H6B . 108.0 no
N7 C7 S1 . 179.3(3) yes
N8 C8 S2 . 179.2(3) yes
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 N7 . 1.935(3) yes
Zn1 N8 . 1.945(3) yes
Zn1 N3 . 1.994(2) yes
Zn1 N6 2_656 2.009(2) yes
S1 C7 . 1.628(3) no
S2 C8 . 1.623(3) no
N1 C2 . 1.315(4) no
N1 N2 . 1.365(3) no
N1 C5 . 1.458(3) no
N2 C1 . 1.311(4) no
N3 C2 . 1.326(4) no
N3 C1 . 1.354(4) no
N4 C4 . 1.320(4) no
N4 N5 . 1.367(3) no
N4 C6 . 1.462(3) no
N5 C3 . 1.309(4) no
N6 C4 . 1.321(4) no
N6 C3 . 1.358(4) no
N6 Zn1 2_656 2.009(2) no
N7 C7 . 1.139(4) no
N8 C8 . 1.146(4) no
C1 H1 . 0.9500 no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C4 H4 . 0.9500 no
C5 C6 . 1.515(4) no
C5 H5A . 0.9900 no
C5 H5B . 0.9900 no
C6 H6A . 0.9900 no
C6 H6B . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 S1 2_566 0.95 2.95 3.853(3) 159
C2 H2 S1 2_556 0.95 2.82 3.525(3) 131
C4 H4 S2 2_666 0.95 2.79 3.574(3) 140
C6 H6B S2 2_666 0.99 2.95 3.819(3) 148
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_site_symmetry_1
_geom_torsion
C2 N1 N2 C1 . -0.1(3)
C5 N1 N2 C1 . 175.6(2)
N7 Zn1 N3 C2 . -41.1(3)
N8 Zn1 N3 C2 . -161.6(2)
N6 Zn1 N3 C2 2_656 85.6(2)
N7 Zn1 N3 C1 . 129.6(2)
N8 Zn1 N3 C1 . 9.1(2)
N6 Zn1 N3 C1 2_656 -103.7(2)
C4 N4 N5 C3 . -0.4(3)
C6 N4 N5 C3 . -179.8(2)
N8 Zn1 N7 C7 . 48.1(8)
N3 Zn1 N7 C7 . -69.3(8)
N6 Zn1 N7 C7 2_656 160.0(7)
N7 Zn1 N8 C8 . 47.0(7)
N3 Zn1 N8 C8 . 168.5(7)
N6 Zn1 N8 C8 2_656 -69.2(7)
N1 N2 C1 N3 . 0.7(3)
C2 N3 C1 N2 . -1.1(3)
Zn1 N3 C1 N2 . -173.83(19)
N2 N1 C2 N3 . -0.6(3)
C5 N1 C2 N3 . -175.9(2)
C1 N3 C2 N1 . 0.9(3)
Zn1 N3 C2 N1 . 173.22(17)
N4 N5 C3 N6 . 0.3(3)
C4 N6 C3 N5 . -0.1(3)
Zn1 N6 C3 N5 2_656 -179.51(18)
N5 N4 C4 N6 . 0.3(3)
C6 N4 C4 N6 . 179.7(2)
C3 N6 C4 N4 . -0.1(3)
Zn1 N6 C4 N4 2_656 179.24(17)
C2 N1 C5 C6 . -102.0(3)
N2 N1 C5 C6 . 83.1(3)
C4 N4 C6 C5 . -114.0(3)
N5 N4 C6 C5 . 65.4(3)
N1 C5 C6 N4 . 69.1(3)
Zn1 N7 C7 S1 . -15E1(3)
Zn1 N8 C8 S2 . -0E1(2)
