##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-
ylsulfanyl]acetato}zinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C38 H32 N10 O12 S6 Zn'
_chemical_formula_sum     'C38 H32 N10 O12 S6 Zn'
_chemical_formula_iupac     '[Zn (C9 H8 N3 O6 S3)2 (C10 H8 N2)2]'
_chemical_formula_weight     1078.47
_chemical_melting_point     ?
_symmetry_cell_setting     'Triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.6025(7)
_cell_length_b     8.7606(7)
_cell_length_c     15.3187(12)
_cell_angle_alpha     99.5180(10)
_cell_angle_beta     105.802(2)
_cell_angle_gamma     98.8050(10)
_cell_volume     1071.41(15)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2836
_cell_measurement_theta_min     2.48
_cell_measurement_theta_max     28.12
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.23
_exptl_crystal_density_diffrn     1.671
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     552
_exptl_absorpt_coefficient_mu     0.942
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.81
_exptl_absorpt_correction_T_max     0.84
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5465
_diffrn_reflns_av_R_equivalents     0.0665
_diffrn_reflns_av_sigmaI/netI     0.0606
_diffrn_reflns_theta_min     2.41
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full     0.987
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     3745
_reflns_number_gt     3103
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0496
_refine_ls_R_factor_gt     0.0410
_refine_ls_wR_factor_gt     0.1088
_refine_ls_wR_factor_ref     0.1163
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_restrained_S_all     1.051
_refine_ls_number_reflns     3745
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] 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     0.545
_refine_diff_density_min     -0.634
_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'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (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 0.5000 0.0000 0.5000 0.02725(17) Uani d S 1 . .
    N N1 0.1818(3) -0.1424(3) 0.74960(17) 0.0324(6) Uani d . 1 . .
    N N2 0.4260(3) -0.1972(3) 0.71830(15) 0.0265(5) Uani d . 1 . .
    N N3 0.4458(3) -0.0022(3) 0.85212(16) 0.0276(6) Uani d . 1 . .
    N N4 0.3822(3) 0.1179(3) 0.58899(16) 0.0260(5) Uani d . 1 . .
    N N5 0.0151(3) 0.5510(3) 0.88027(19) 0.0402(7) Uani d . 1 . .
    O O1 0.3126(3) -0.2111(2) 0.48345(15) 0.0365(5) Uani d . 1 . .
    O O2 0.3316(3) -0.4383(2) 0.40496(14) 0.0368(5) Uani d . 1 . .
    H H2 0.3378 -0.5271 0.4142 0.044 Uiso calc R 1 . .
    O O3 0.6664(2) -0.0338(2) 0.62169(13) 0.0291(5) Uani d . 1 . .
    O O4 0.6623(3) -0.2886(2) 0.57706(14) 0.0352(5) Uani d . 1 . .
    O O5 0.1025(3) 0.2799(3) 1.01154(16) 0.0456(6) Uani d . 1 . .
    H H5 0.0713 0.3389 1.0476 0.055 Uiso calc R 1 . .
    O O6 0.3494(3) 0.4151(3) 1.09911(19) 0.0634(8) Uani d . 1 . .
    S S1 0.13117(9) -0.35869(9) 0.60274(5) 0.0338(2) Uani d . 1 . .
    S S2 0.72472(9) -0.03437(9) 0.82517(5) 0.0308(2) Uani d . 1 . .
    S S3 0.17169(10) 0.05612(10) 0.89085(6) 0.0401(2) Uani d . 1 . .
    C C1 0.2626(3) -0.2188(3) 0.69989(19) 0.0252(6) Uani d . 1 . .
    C C2 0.5103(3) -0.0856(3) 0.79407(19) 0.0247(6) Uani d . 1 . .
    C C3 0.2811(4) -0.0367(3) 0.8256(2) 0.0287(7) Uani d . 1 . .
    C C4 0.2717(4) -0.4370(3) 0.5489(2) 0.0267(6) Uani d . 1 . .
    H H4A 0.3749 -0.4300 0.5965 0.032 Uiso calc R 1 . .
    H H4B 0.2259 -0.5481 0.5205 0.032 Uiso calc R 1 . .
    C C5 0.3071(4) -0.3530(3) 0.4759(2) 0.0272(6) Uani d . 1 . .
    C C6 0.7620(4) -0.1775(3) 0.73879(19) 0.0282(7) Uani d . 1 . .
    H H6A 0.8804 -0.1675 0.7521 0.034 Uiso calc R 1 . .
    H H6B 0.7170 -0.2824 0.7447 0.034 Uiso calc R 1 . .
    C C7 0.6901(3) -0.1647(3) 0.63890(19) 0.0250(6) Uani d . 1 . .
    C C8 0.3335(4) 0.2042(4) 0.9770(2) 0.0325(7) Uani d . 1 . .
    H H8A 0.4075 0.1532 1.0167 0.039 Uiso calc R 1 . .
    H H8B 0.3968 0.2662 0.9465 0.039 Uiso calc R 1 . .
    C C9 0.2604(4) 0.3118(4) 1.0352(2) 0.0346(7) Uani d . 1 . .
    C C10 0.2189(4) 0.1151(4) 0.5617(2) 0.0334(7) Uani d . 1 . .
    H H10 0.1555 0.0562 0.5031 0.040 Uiso calc R 1 . .
    C C11 0.1411(4) 0.1955(4) 0.6167(2) 0.0329(7) Uani d . 1 . .
    H H11 0.0278 0.1896 0.5950 0.039 Uiso calc R 1 . .
    C C12 0.2330(4) 0.2856(3) 0.7048(2) 0.0269(6) Uani d . 1 . .
    C C13 0.4010(4) 0.2880(3) 0.7317(2) 0.0309(7) Uani d . 1 . .
    H H13 0.4681 0.3470 0.7896 0.037 Uiso calc R 1 . .
    C C14 0.4687(4) 0.2032(3) 0.6729(2) 0.0297(7) Uani d . 1 . .
    H H14 0.5815 0.2061 0.6932 0.036 Uiso calc R 1 . .
    C C15 0.1554(4) 0.3774(3) 0.7653(2) 0.0277(6) Uani d . 1 . .
    C C16 -0.0110(4) 0.3372(4) 0.7560(2) 0.0388(8) Uani d . 1 . .
    H H16 -0.0784 0.2503 0.7110 0.047 Uiso calc R 1 . .
    C C17 -0.0762(4) 0.4272(4) 0.8142(2) 0.0447(9) Uani d . 1 . .
    H H17 -0.1885 0.3999 0.8068 0.054 Uiso calc R 1 . .
    C C18 0.1757(4) 0.5904(4) 0.8904(2) 0.0383(8) Uani d . 1 . .
    H H18 0.2401 0.6770 0.9367 0.046 Uiso calc R 1 . .
    C C19 0.2497(4) 0.5074(4) 0.8345(2) 0.0352(7) Uani d . 1 . .
    H H19 0.3622 0.5382 0.8431 0.042 Uiso calc R 1 . .
_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 O3 2_656 2.1145(19) ?
    Zn1 O3 . 2.1145(19) y
    Zn1 N4 2_656 2.135(2) ?
    Zn1 N4 . 2.135(2) y
    Zn1 O1 . 2.189(2) y
    Zn1 O1 2_656 2.189(2) ?
    N1 C1 . 1.331(4) ?
    N1 C3 . 1.342(4) ?
    N2 C1 . 1.333(4) ?
    N2 C2 . 1.334(3) ?
    N3 C3 . 1.334(4) ?
    N3 C2 . 1.346(4) ?
    N4 C14 . 1.325(4) ?
    N4 C10 . 1.347(4) ?
    N5 C17 . 1.327(4) ?
    N5 C18 . 1.331(4) ?
    O1 C5 . 1.222(3) ?
    O2 C5 . 1.299(3) ?
    O2 H2 . 0.8200 ?
    O3 C7 . 1.252(3) ?
    O4 C7 . 1.261(3) ?
    O5 C9 . 1.279(4) ?
    O5 H5 . 0.8200 ?
    O6 C9 . 1.204(4) ?
    S1 C1 . 1.747(3) ?
    S1 C4 . 1.795(3) ?
    S2 C2 . 1.740(3) ?
    S2 C6 . 1.797(3) ?
    S3 C3 . 1.739(3) ?
    S3 C8 . 1.800(3) ?
    C4 C5 . 1.507(4) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C6 C7 . 1.516(4) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C8 C9 . 1.513(4) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C10 C11 . 1.382(4) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.394(4) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.386(4) ?
    C12 C15 . 1.486(4) ?
    C13 C14 . 1.379(4) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.383(4) ?
    C15 C19 . 1.388(4) ?
    C16 C17 . 1.380(4) ?
    C16 H16 . 0.9300 ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.379(4) ?
    C18 H18 . 0.9300 ?
    C19 H19 . 0.9300 ?
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
    O3 Zn1 O3 2_656 . 180.00(7) ?
    O3 Zn1 N4 2_656 2_656 86.91(8) ?
    O3 Zn1 N4 . 2_656 93.09(8) ?
    O3 Zn1 N4 2_656 . 93.09(8) ?
    O3 Zn1 N4 . . 86.91(8) ?
    N4 Zn1 N4 2_656 . 180.00(9) ?
    O3 Zn1 O1 2_656 . 84.73(8) ?
    O3 Zn1 O1 . . 95.27(8) ?
    N4 Zn1 O1 2_656 . 94.10(8) ?
    N4 Zn1 O1 . . 85.90(8) ?
    O3 Zn1 O1 2_656 2_656 95.27(8) ?
    O3 Zn1 O1 . 2_656 84.73(8) ?
    N4 Zn1 O1 2_656 2_656 85.90(8) ?
    N4 Zn1 O1 . 2_656 94.10(8) ?
    O1 Zn1 O1 . 2_656 180.00(7) ?
    C1 N1 C3 . . 113.8(3) ?
    C1 N2 C2 . . 113.8(2) ?
    C3 N3 C2 . . 113.4(2) ?
    C14 N4 C10 . . 116.8(3) ?
    C14 N4 Zn1 . . 121.0(2) ?
    C10 N4 Zn1 . . 122.14(19) ?
    C17 N5 C18 . . 118.6(3) ?
    C5 O1 Zn1 . . 136.6(2) ?
    C5 O2 H2 . . 109.5 ?
    C7 O3 Zn1 . . 125.67(18) ?
    C9 O5 H5 . . 109.5 ?
    C1 S1 C4 . . 103.09(14) ?
    C2 S2 C6 . . 100.14(13) ?
    C3 S3 C8 . . 101.90(14) ?
    N1 C1 N2 . . 126.4(3) ?
    N1 C1 S1 . . 113.1(2) ?
    N2 C1 S1 . . 120.6(2) ?
    N2 C2 N3 . . 126.3(3) ?
    N2 C2 S2 . . 120.1(2) ?
    N3 C2 S2 . . 113.6(2) ?
    N3 C3 N1 . . 126.3(3) ?
    N3 C3 S3 . . 121.1(2) ?
    N1 C3 S3 . . 112.6(2) ?
    C5 C4 S1 . . 113.8(2) ?
    C5 C4 H4A . . 108.8 ?
    S1 C4 H4A . . 108.8 ?
    C5 C4 H4B . . 108.8 ?
    S1 C4 H4B . . 108.8 ?
    H4A C4 H4B . . 107.7 ?
    O1 C5 O2 . . 121.7(3) ?
    O1 C5 C4 . . 121.3(3) ?
    O2 C5 C4 . . 116.9(2) ?
    C7 C6 S2 . . 115.7(2) ?
    C7 C6 H6A . . 108.4 ?
    S2 C6 H6A . . 108.4 ?
    C7 C6 H6B . . 108.4 ?
    S2 C6 H6B . . 108.4 ?
    H6A C6 H6B . . 107.4 ?
    O3 C7 O4 . . 123.7(3) ?
    O3 C7 C6 . . 119.5(2) ?
    O4 C7 C6 . . 116.8(2) ?
    C9 C8 S3 . . 110.2(2) ?
    C9 C8 H8A . . 109.6 ?
    S3 C8 H8A . . 109.6 ?
    C9 C8 H8B . . 109.6 ?
    S3 C8 H8B . . 109.6 ?
    H8A C8 H8B . . 108.1 ?
    O6 C9 O5 . . 125.3(3) ?
    O6 C9 C8 . . 120.2(3) ?
    O5 C9 C8 . . 114.4(3) ?
    N4 C10 C11 . . 123.2(3) ?
    N4 C10 H10 . . 118.4 ?
    C11 C10 H10 . . 118.4 ?
    C10 C11 C12 . . 119.7(3) ?
    C10 C11 H11 . . 120.1 ?
    C12 C11 H11 . . 120.1 ?
    C13 C12 C11 . . 116.5(3) ?
    C13 C12 C15 . . 121.9(3) ?
    C11 C12 C15 . . 121.7(3) ?
    C14 C13 C12 . . 120.1(3) ?
    C14 C13 H13 . . 119.9 ?
    C12 C13 H13 . . 119.9 ?
    N4 C14 C13 . . 123.7(3) ?
    N4 C14 H14 . . 118.1 ?
    C13 C14 H14 . . 118.1 ?
    C16 C15 C19 . . 117.5(3) ?
    C16 C15 C12 . . 122.0(3) ?
    C19 C15 C12 . . 120.5(3) ?
    C17 C16 C15 . . 119.4(3) ?
    C17 C16 H16 . . 120.3 ?
    C15 C16 H16 . . 120.3 ?
    N5 C17 C16 . . 122.6(3) ?
    N5 C17 H17 . . 118.7 ?
    C16 C17 H17 . . 118.7 ?
    N5 C18 C19 . . 122.3(3) ?
    N5 C18 H18 . . 118.9 ?
    C19 C18 H18 . . 118.9 ?
    C18 C19 C15 . . 119.6(3) ?
    C18 C19 H19 . . 120.2 ?
    C15 C19 H19 . . 120.2 ?
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
    O2 H2 O4 2_646 0.82 1.64 2.460(3) 174.6
    O5 H5 N5 2_567 0.82 1.74 2.554(3) 173.8
    C13 H13 O6 2_667 0.93 2.47 3.335(4) 155.6
    C19 H19 O6 2_667 0.93 2.34 3.245(4) 164.0
    C6 H6A N1 1_655 0.97 2.58 3.533(4) 167.6
data_global
_journal_date_recd_electronic     2009-12-03
_journal_date_accepted     2010-02-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      4
_journal_page_first     m370
_journal_page_last     m371
_journal_paper_category     QM
_journal_coeditor_code     RN2067
_publ_contact_author_name     'Dr. Suna Wang'
_publ_contact_author_address
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
_publ_contact_author_email     wangsuna@lcu.edu.cn
_publ_contact_author_fax     '86 635 8239121'
_publ_contact_author_phone     '86 635 8230669'
_publ_section_title
;\
Bis(4,4'-bipyridyl)bis{2-[4,6-bis(carboxymethylsulfanyl)-1,3,5-triazin-2-\
ylsulfanyl]acetato}zinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Suna Wang'
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
    'Yan Yang'
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
    'Dacheng Li'
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
    'Jianmin Dou'
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
    'Daqi Wang'
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Liaocheng 252059
  People's Republic of China
;
