##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_journal_date_recd_electronic     2010-03-10
_journal_date_accepted     2010-04-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      5
_journal_page_first     m560
_journal_page_last     m560
_journal_paper_category     QM
_journal_coeditor_code     GK2262
_publ_contact_author_name     'Dr. Baolong Li'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering,
The Key Laboratory of Organic Synthesis of Jiangsu Province,
Suzhou University,
Suzhou 215123
P.R.China
;
_publ_contact_author_email     'libaolong@suda.edu.cn'
_publ_contact_author_fax     '86-512-65880089'
_publ_contact_author_phone     '86-512-65880324'
_publ_section_title
;
Bis[μ-1,2-bis(1,2,4-triazol-4-yl)ethane]bis[diiodidozinc(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Yunfei Feng'
;
College of Chemistry and Chemical Engineering and Material Science
The Key Laboratory of Organic Synthesis of Jiangsu Province
Suzhou University,
Suzhou 215123
People's Republic of China
;
    'Na Liang'
;
College of Chemistry and Chemical Engineering and Material Science
The Key Laboratory of Organic Synthesis of Jiangsu Province
Suzhou University,
Suzhou 215123
People's Republic of China
;
    'Baolong Li'
;
College of Chemistry and Chemical Engineering and Material Science
The Key Laboratory of Organic Synthesis of Jiangsu Province
Suzhou University,
Suzhou 215123
People's Republic of China
;
    'Haiyan Li'
;
College of Chemistry and Chemical Engineering and Material Science
The Key Laboratory of Organic Synthesis of Jiangsu Province
Suzhou University,
Suzhou 215123
People's Republic of China
;
data_I
_chemical_name_systematic
;
Bis[μ-1,2-bis(1,2,4-triazol-4-yl)ethane]bis[diiodidozinc(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H16 I4 N12 Zn2'
_chemical_formula_sum     'C12 H16 I4 N12 Zn2'
_chemical_formula_structural     ?
_chemical_formula_iupac     '[Zn2 I4 (C6 H8 N6)2]'
_chemical_formula_weight     966.71
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_HALL     '-c 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     20.241(5)
_cell_length_b     7.3847(14)
_cell_length_c     17.348(4)
_cell_angle_alpha     90.00
_cell_angle_beta     97.375(5)
_cell_angle_gamma     90.00
_cell_volume     2571.6(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4578
_cell_measurement_theta_min     3.12
_cell_measurement_theta_max     25.35
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.59
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     2.497
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1776
_exptl_absorpt_coefficient_mu     6.692
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(REQAB; Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.1101
_exptl_absorpt_correction_T_max     0.3479
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury CCD'
_diffrn_measurement_method     'ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11703
_diffrn_reflns_av_R_equivalents     0.0398
_diffrn_reflns_av_sigmaI/netI     0.0293
_diffrn_reflns_theta_min     3.12
_diffrn_reflns_theta_max     25.34
_diffrn_reflns_theta_full     25.34
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors
based on F² are statistically about twice as large as those based on
F, and R- factors based on ALL data will be even larger.
;
_reflns_number_total     2339
_reflns_number_gt     2063
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0463
_refine_ls_R_factor_gt     0.0385
_refine_ls_wR_factor_gt     0.1006
_refine_ls_wR_factor_ref     0.1056
_refine_ls_goodness_of_fit_ref     1.068
_refine_ls_restrained_S_all     1.068
_refine_ls_number_reflns     2339
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0585P)²+4.1632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.688
_refine_diff_density_min     -1.309
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'I' 'I' -0.4742 1.8119
                         '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'
_computing_data_collection     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2000)'
_computing_data_reduction     'CrystalClear (Rigaku, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.13008(3) -0.08434(9) 0.58428(4) 0.0339(2) Uani d . 1 . .
    I I1 0.05228(2) 0.08983(6) 0.66190(3) 0.04764(18) Uani d . 1 . .
    I I2 0.09753(2) -0.41797(6) 0.57188(3) 0.05286(19) Uani d . 1 . .
    N N1 0.1311(2) 0.0385(7) 0.4806(3) 0.0372(11) Uani d . 1 . .
    N N2 0.1752(3) -0.0096(9) 0.4306(3) 0.0571(15) Uani d . 1 . .
    N N3 0.1084(2) 0.2012(7) 0.3770(2) 0.0340(10) Uani d . 1 . .
    N N4 0.2741(2) 0.5707(6) 0.3664(3) 0.0375(11) Uani d . 1 . .
    N N5 0.2601(3) 0.6027(9) 0.2874(3) 0.0580(17) Uani d . 1 . .
    N N6 0.1672(2) 0.5550(7) 0.3363(3) 0.0365(11) Uani d . 1 . .
    C C1 0.0918(3) 0.1627(8) 0.4480(3) 0.0361(13) Uani d . 1 . .
    H H1A 0.0573 0.2171 0.4702 0.043 Uiso calc R 1 . .
    C C2 0.1604(4) 0.0924(10) 0.3697(4) 0.0543(19) Uani d . 1 . .
    H H2A 0.1831 0.0903 0.3264 0.065 Uiso calc R 1 . .
    C C3 0.2178(3) 0.5456(8) 0.3934(3) 0.0389(14) Uani d . 1 . .
    H H3A 0.2135 0.5241 0.4453 0.047 Uiso calc R 1 . .
    C C4 0.1964(4) 0.5905(10) 0.2722(4) 0.057(2) Uani d . 1 . .
    H H4A 0.1732 0.6044 0.2227 0.069 Uiso calc R 1 . .
    C C5 0.0761(3) 0.3322(10) 0.3219(3) 0.0466(16) Uani d . 1 . .
    H H5A 0.0282 0.3217 0.3209 0.056 Uiso calc R 1 . .
    H H5B 0.0867 0.3030 0.2704 0.056 Uiso calc R 1 . .
    C C6 0.0963(3) 0.5244(9) 0.3406(4) 0.0441(15) Uani d . 1 . .
    H H6A 0.0702 0.6049 0.3045 0.053 Uiso calc R 1 . .
    H H6B 0.0867 0.5535 0.3926 0.053 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Zn1 0.0336(4) 0.0388(4) 0.0292(4) -0.0052(3) 0.0042(3) 0.0017(3)
    I1 0.0509(3) 0.0455(3) 0.0502(3) -0.00351(19) 0.0210(2) -0.00607(18)
    I2 0.0723(4) 0.0381(3) 0.0476(3) -0.01108(19) 0.0055(2) -0.00284(17)
    N1 0.042(3) 0.040(3) 0.031(2) -0.002(2) 0.011(2) 0.002(2)
    N2 0.057(4) 0.071(4) 0.047(3) 0.020(3) 0.020(3) 0.015(3)
    N3 0.033(2) 0.040(3) 0.028(2) -0.005(2) 0.0016(19) 0.004(2)
    N4 0.035(3) 0.047(3) 0.030(2) -0.004(2) 0.004(2) 0.004(2)
    N5 0.042(3) 0.102(5) 0.029(3) -0.005(3) 0.002(2) 0.010(3)
    N6 0.031(2) 0.046(3) 0.032(2) -0.002(2) 0.002(2) 0.008(2)
    C1 0.037(3) 0.038(3) 0.035(3) -0.004(3) 0.010(3) 0.001(3)
    C2 0.066(4) 0.067(5) 0.034(3) 0.008(4) 0.019(3) 0.010(3)
    C3 0.041(3) 0.044(3) 0.032(3) -0.004(3) 0.007(3) 0.001(3)
    C4 0.050(4) 0.089(6) 0.031(3) -0.007(4) -0.001(3) 0.017(3)
    C5 0.037(3) 0.068(4) 0.032(3) -0.012(3) -0.007(3) 0.009(3)
    C6 0.034(3) 0.058(4) 0.040(3) 0.007(3) 0.003(3) 0.016(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell esds are taken into
account individually in the estimation of esds in distances, angles and
torsion angles; correlations between esds in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 . 2.017(5) yes
    Zn1 N4 7_556 2.019(5) yes
    Zn1 I1 . 2.5479(8) yes
    Zn1 I2 . 2.5523(9) yes
    N1 C1 . 1.296(7) ?
    N1 N2 . 1.369(7) ?
    N2 C2 . 1.301(8) ?
    N3 C2 . 1.342(8) ?
    N3 C1 . 1.350(7) ?
    N3 C5 . 1.455(8) ?
    N4 C3 . 1.301(7) ?
    N4 N5 . 1.384(7) ?
    N4 Zn1 7_556 2.019(5) ?
    N5 C4 . 1.285(9) ?
    N6 C3 . 1.333(7) ?
    N6 C4 . 1.351(8) ?
    N6 C6 . 1.463(7) ?
    C1 H1A . 0.9300 ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.502(9) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
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
    N1 Zn1 N4 . 7_556 103.68(19) yes
    N1 Zn1 I1 . . 108.78(14) yes
    N4 Zn1 I1 7_556 . 112.08(14) yes
    N1 Zn1 I2 . . 113.03(14) yes
    N4 Zn1 I2 7_556 . 107.90(14) yes
    I1 Zn1 I2 . . 111.19(3) yes
    C1 N1 N2 . . 108.7(5) ?
    C1 N1 Zn1 . . 129.1(4) ?
    N2 N1 Zn1 . . 122.1(4) ?
    C2 N2 N1 . . 105.3(5) ?
    C2 N3 C1 . . 104.5(5) ?
    C2 N3 C5 . . 128.9(5) ?
    C1 N3 C5 . . 126.6(5) ?
    C3 N4 N5 . . 107.7(5) ?
    C3 N4 Zn1 . 7_556 133.9(4) ?
    N5 N4 Zn1 . 7_556 118.4(4) ?
    C4 N5 N4 . . 105.3(5) ?
    C3 N6 C4 . . 104.2(5) ?
    C3 N6 C6 . . 128.2(5) ?
    C4 N6 C6 . . 127.5(5) ?
    N1 C1 N3 . . 109.6(5) ?
    N1 C1 H1A . . 125.2 ?
    N3 C1 H1A . . 125.2 ?
    N2 C2 N3 . . 111.8(5) ?
    N2 C2 H2A . . 124.1 ?
    N3 C2 H2A . . 124.1 ?
    N4 C3 N6 . . 110.5(5) ?
    N4 C3 H3A . . 124.7 ?
    N6 C3 H3A . . 124.7 ?
    N5 C4 N6 . . 112.3(6) ?
    N5 C4 H4A . . 123.9 ?
    N6 C4 H4A . . 123.9 ?
    N3 C5 C6 . . 113.5(5) ?
    N3 C5 H5A . . 108.9 ?
    C6 C5 H5A . . 108.9 ?
    N3 C5 H5B . . 108.9 ?
    C6 C5 H5B . . 108.9 ?
    H5A C5 H5B . . 107.7 ?
    N6 C6 C5 . . 112.1(5) ?
    N6 C6 H6A . . 109.2 ?
    C5 C6 H6A . . 109.2 ?
    N6 C6 H6B . . 109.2 ?
    C5 C6 H6B . . 109.2 ?
    H6A C6 H6B . . 107.9 ?
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_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N4 Zn1 N1 C1 7_556 . . . -131.9(5) ?
    I1 Zn1 N1 C1 . . . . -12.5(5) ?
    I2 Zn1 N1 C1 . . . . 111.5(5) ?
    N4 Zn1 N1 N2 7_556 . . . 51.5(5) ?
    I1 Zn1 N1 N2 . . . . 171.0(4) ?
    I2 Zn1 N1 N2 . . . . -65.0(5) ?
    C1 N1 N2 C2 . . . . 1.0(8) ?
    Zn1 N1 N2 C2 . . . . 178.2(5) ?
    C3 N4 N5 C4 . . . . -1.4(7) ?
    Zn1 N4 N5 C4 7_556 . . . -178.3(5) ?
    N2 N1 C1 N3 . . . . -0.4(7) ?
    Zn1 N1 C1 N3 . . . . -177.4(4) ?
    C2 N3 C1 N1 . . . . -0.3(7) ?
    C5 N3 C1 N1 . . . . 179.6(5) ?
    N1 N2 C2 N3 . . . . -1.2(9) ?
    C1 N3 C2 N2 . . . . 0.9(8) ?
    C5 N3 C2 N2 . . . . -178.9(6) ?
    N5 N4 C3 N6 . . . . 1.5(7) ?
    Zn1 N4 C3 N6 7_556 . . . 177.6(4) ?
    C4 N6 C3 N4 . . . . -0.9(7) ?
    C6 N6 C3 N4 . . . . 176.2(6) ?
    N4 N5 C4 N6 . . . . 0.9(8) ?
    C3 N6 C4 N5 . . . . -0.1(8) ?
    C6 N6 C4 N5 . . . . -177.1(6) ?
    C2 N3 C5 C6 . . . . -101.4(8) ?
    C1 N3 C5 C6 . . . . 78.8(7) ?
    C3 N6 C6 C5 . . . . -93.3(7) ?
    C4 N6 C6 C5 . . . . 83.1(8) ?
    N3 C5 C6 N6 . . . . 63.8(7) ?
