##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[dddiaquabis[(4-tolylsulfanyl)acetato-\kO]nickel(II)]-
μ-4,4'-bipyridine-κ²N:N']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H30 N2 Ni O6 S2'
_chemical_formula_sum     'C28 H30 N2 Ni O6 S2'
_chemical_formula_iupac     '[Ni (C9 H9 O2 S)2 (C8 H8 N2)]'
_chemical_formula_weight     613.37
_chemical_melting_point     ?
_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     21.649(4)
_cell_length_b     11.271(2)
_cell_length_c     11.050(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.59(3)
_cell_angle_gamma     90.00
_cell_volume     2693.5(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2318
_cell_measurement_theta_min     1.88
_cell_measurement_theta_max     27.91
_cell_measurement_temperature     273(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     .28
_exptl_crystal_size_mid     .16
_exptl_crystal_size_min     .12
_exptl_crystal_density_diffrn     1.513
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1280
_exptl_absorpt_coefficient_mu     0.922
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     .838
_exptl_absorpt_correction_T_max     .895
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(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 CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8799
_diffrn_reflns_av_R_equivalents     0.0288
_diffrn_reflns_av_sigmaI/netI     0.0390
_diffrn_reflns_theta_min     1.88
_diffrn_reflns_theta_max     27.91
_diffrn_reflns_theta_full     27.91
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_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 > 2sigma(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     3198
_reflns_number_gt     2417
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0383
_refine_ls_wR_factor_gt     0.0911
_refine_ls_wR_factor_ref     0.0981
_refine_ls_goodness_of_fit_ref     1.013
_refine_ls_restrained_S_all     1.012
_refine_ls_number_reflns     3198
_refine_ls_number_parameters     186
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0586P)²] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.125
_refine_diff_density_min     -0.301
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         '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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2002)'
_computing_publication_material     'SHELXL97'
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
    Ni Ni1 0.0000 0.05002(3) 0.2500 0.02255(12) Uani d S 1 . .
    S S1 0.14634(3) 0.20241(6) -0.05321(6) 0.04796(19) Uani d . 1 . .
    N N1 0.0000 0.23474(19) 0.2500 0.0256(5) Uani d S 1 . .
    N N2 0.0000 0.86487(19) 0.2500 0.0253(5) Uani d S 1 . .
    O O1 0.15004(8) 0.1089(2) 0.27308(17) 0.0617(5) Uani d . 1 . .
    O O1W 0.05634(7) 0.05989(13) 0.40683(14) 0.0325(3) Uani d D 1 . .
    H H1WA 0.0636(11) 0.0061(19) 0.455(2) 0.049 Uiso d D 1 . .
    H H1WB 0.0912(9) 0.073(2) 0.377(2) 0.049 Uiso d D 1 . .
    O O2 0.07573(6) 0.05358(11) 0.13888(13) 0.0287(3) Uani d . 1 . .
    C C1 0.19654(15) 0.7095(3) 0.1132(3) 0.0719(9) Uani d . 1 . .
    H H1A 0.1815 0.7630 0.0510 0.108 Uiso calc R 1 . .
    H H1B 0.2402 0.7208 0.1274 0.108 Uiso calc R 1 . .
    H H1C 0.1758 0.7250 0.1865 0.108 Uiso calc R 1 . .
    C C2 0.18418(12) 0.5832(3) 0.0734(2) 0.0508(7) Uani d . 1 . .
    C C3 0.15479(12) 0.5561(3) -0.0373(3) 0.0515(7) Uani d . 1 . .
    H H3A 0.1423 0.6174 -0.0893 0.062 Uiso calc R 1 . .
    C C4 0.14359(11) 0.4399(2) -0.0721(2) 0.0463(6) Uani d . 1 . .
    H H4A 0.1241 0.4240 -0.1471 0.056 Uiso calc R 1 . .
    C C5 0.16121(10) 0.3467(2) 0.0043(2) 0.0404(6) Uani d . 1 . .
    C C6 0.18997(12) 0.3730(3) 0.1156(2) 0.0490(6) Uani d . 1 . .
    H H6A 0.2013 0.3121 0.1689 0.059 Uiso calc R 1 . .
    C C7 0.20176(12) 0.4891(3) 0.1475(2) 0.0555(7) Uani d . 1 . .
    H H7A 0.2223 0.5048 0.2215 0.067 Uiso calc R 1 . .
    C C8 0.17392(10) 0.1034(2) 0.0652(2) 0.0458(6) Uani d . 1 . .
    H H8A 0.1813 0.0262 0.0299 0.055 Uiso calc R 1 . .
    H H8B 0.2132 0.1329 0.0983 0.055 Uiso calc R 1 . .
    C C9 0.13020(10) 0.0880(2) 0.1690(2) 0.0351(5) Uani d . 1 . .
    C C10 0.01972(10) 0.29726(18) 0.15610(19) 0.0306(5) Uani d . 1 . .
    H H10A 0.0331 0.2560 0.0892 0.037 Uiso calc R 1 . .
    C C11 0.02130(10) 0.41928(17) 0.15342(19) 0.0313(5) Uani d . 1 . .
    H H11A 0.0366 0.4582 0.0869 0.038 Uiso calc R 1 . .
    C C12 0.0000 0.4846(2) 0.2500 0.0248(6) Uani d S 1 . .
    C C13 0.0000 0.6157(2) 0.2500 0.0236(6) Uani d S 1 . .
    C C14 -0.03052(11) 0.68065(18) 0.3350(2) 0.0363(5) Uani d . 1 . .
    H H14A -0.0518 0.6417 0.3945 0.044 Uiso calc R 1 . .
    C C15 -0.02947(11) 0.80322(19) 0.3318(2) 0.0373(5) Uani d . 1 . .
    H H15A -0.0505 0.8446 0.3900 0.045 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
    Ni1 0.0302(2) 0.01702(18) 0.02076(19) 0.000 0.00522(14) 0.000
    S1 0.0511(4) 0.0607(4) 0.0328(3) -0.0127(3) 0.0089(3) 0.0039(3)
    N1 0.0311(12) 0.0214(12) 0.0244(12) 0.000 0.0034(10) 0.000
    N2 0.0330(12) 0.0224(12) 0.0208(12) 0.000 0.0040(10) 0.000
    O1 0.0411(10) 0.1060(16) 0.0380(11) -0.0220(10) 0.0014(8) 0.0084(11)
    O1W 0.0392(8) 0.0327(8) 0.0257(8) 0.0000(7) 0.0015(6) 0.0046(6)
    O2 0.0315(7) 0.0257(7) 0.0294(8) -0.0014(6) 0.0085(6) -0.0017(6)
    C1 0.073(2) 0.079(2) 0.066(2) -0.0165(17) 0.0232(17) -0.0197(18)
    C2 0.0416(13) 0.0684(19) 0.0435(16) -0.0097(13) 0.0165(12) -0.0103(13)
    C3 0.0509(15) 0.0613(18) 0.0429(15) 0.0026(13) 0.0100(12) 0.0020(13)
    C4 0.0418(13) 0.0642(18) 0.0327(13) -0.0046(12) 0.0004(11) -0.0003(12)
    C5 0.0285(11) 0.0619(16) 0.0312(12) -0.0069(10) 0.0083(10) 0.0044(11)
    C6 0.0434(14) 0.0722(19) 0.0315(13) -0.0047(13) 0.0045(11) 0.0043(12)
    C7 0.0451(15) 0.089(2) 0.0330(14) -0.0125(15) 0.0046(12) -0.0084(14)
    C8 0.0330(12) 0.0589(15) 0.0465(15) -0.0005(11) 0.0132(11) 0.0066(13)
    C9 0.0330(11) 0.0368(12) 0.0360(13) 0.0013(9) 0.0053(10) 0.0054(10)
    C10 0.0461(12) 0.0219(10) 0.0249(11) 0.0038(9) 0.0124(9) 0.0003(8)
    C11 0.0472(12) 0.0227(11) 0.0252(11) 0.0016(9) 0.0133(9) 0.0023(8)
    C12 0.0294(14) 0.0211(14) 0.0241(14) 0.000 0.0025(11) 0.000
    C13 0.0288(14) 0.0196(14) 0.0223(14) 0.000 0.0018(11) 0.000
    C14 0.0542(14) 0.0231(11) 0.0334(12) -0.0001(9) 0.0218(10) 0.0031(9)
    C15 0.0560(14) 0.0233(11) 0.0345(13) 0.0023(10) 0.0212(11) -0.0018(9)
_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
    Ni1 O1W 2 2.0766(17) yes
    Ni1 O1W . 2.0766(17) ?
    Ni1 N1 . 2.082(2) yes
    Ni1 N2 1_545 2.087(2) yes
    Ni1 O2 2 2.0927(14) yes
    Ni1 O2 . 2.0927(14) ?
    S1 C5 . 1.771(3) ?
    S1 C8 . 1.801(3) ?
    N1 C10 . 1.340(2) ?
    N1 C10 2 1.340(2) ?
    N2 C15 2 1.327(2) ?
    N2 C15 . 1.327(2) ?
    N2 Ni1 1_565 2.087(2) ?
    O1 C9 . 1.232(3) ?
    O1W H1WA . 0.817(15) ?
    O1W H1WB . 0.850(15) ?
    O2 C9 . 1.271(3) ?
    C1 C2 . 1.510(4) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 C7 . 1.383(4) ?
    C2 C3 . 1.388(4) ?
    C3 C4 . 1.384(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.390(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.385(3) ?
    C6 C7 . 1.375(4) ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.530(3) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C10 C11 . 1.376(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.392(2) ?
    C11 H11A . 0.9300 ?
    C12 C11 2 1.392(2) ?
    C12 C13 . 1.479(4) ?
    C13 C14 . 1.382(2) ?
    C13 C14 2 1.382(2) ?
    C14 C15 . 1.382(3) ?
    C14 H14A . 0.9300 ?
    C15 H15A . 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
    O1W Ni1 O1W 2 . 173.86(8) yes
    O1W Ni1 N1 2 . 86.93(4) yes
    O1W Ni1 N1 . . 86.93(4) ?
    O1W Ni1 N2 2 1_545 93.07(4) yes
    O1W Ni1 N2 . 1_545 93.07(4) ?
    O1W Ni1 O2 2 2 92.43(6) yes
    O1W Ni1 O2 . 2 87.45(6) ?
    N1 Ni1 O2 . 2 88.90(4) yes
    N2 Ni1 O2 1_545 2 91.10(4) yes
    O1W Ni1 O2 2 . 87.45(6) yes
    O1W Ni1 O2 . . 92.43(6) ?
    N1 Ni1 O2 . . 88.90(4) yes
    N2 Ni1 O2 1_545 . 91.10(4) yes
    O2 Ni1 O2 2 . 177.80(7) yes
    C5 S1 C8 . . 105.03(13) ?
    C10 N1 C10 . 2 116.5(2) ?
    C10 N1 Ni1 . . 121.73(12) ?
    C10 N1 Ni1 2 . 121.73(12) ?
    C15 N2 C15 2 . 116.8(2) ?
    C15 N2 Ni1 2 1_565 121.59(12) ?
    C15 N2 Ni1 . 1_565 121.59(12) ?
    Ni1 O1W H1WA . . 126.3(19) ?
    Ni1 O1W H1WB . . 100.7(18) ?
    H1WA O1W H1WB . . 103.5(18) ?
    C9 O2 Ni1 . . 126.46(14) ?
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C7 C2 C3 . . 117.1(3) ?
    C7 C2 C1 . . 120.7(3) ?
    C3 C2 C1 . . 122.2(3) ?
    C4 C3 C2 . . 121.4(3) ?
    C4 C3 H3A . . 119.3 ?
    C2 C3 H3A . . 119.3 ?
    C3 C4 C5 . . 120.5(2) ?
    C3 C4 H4A . . 119.8 ?
    C5 C4 H4A . . 119.8 ?
    C6 C5 C4 . . 118.5(2) ?
    C6 C5 S1 . . 125.6(2) ?
    C4 C5 S1 . . 115.81(19) ?
    C7 C6 C5 . . 120.1(3) ?
    C7 C6 H6A . . 119.9 ?
    C5 C6 H6A . . 119.9 ?
    C6 C7 C2 . . 122.3(3) ?
    C6 C7 H7A . . 118.8 ?
    C2 C7 H7A . . 118.8 ?
    C9 C8 S1 . . 114.77(16) ?
    C9 C8 H8A . . 108.6 ?
    S1 C8 H8A . . 108.6 ?
    C9 C8 H8B . . 108.6 ?
    S1 C8 H8B . . 108.6 ?
    H8A C8 H8B . . 107.6 ?
    O1 C9 O2 . . 125.6(2) ?
    O1 C9 C8 . . 118.5(2) ?
    O2 C9 C8 . . 115.9(2) ?
    N1 C10 C11 . . 123.46(19) ?
    N1 C10 H10A . . 118.3 ?
    C11 C10 H10A . . 118.3 ?
    C10 C11 C12 . . 120.16(19) ?
    C10 C11 H11A . . 119.9 ?
    C12 C11 H11A . . 119.9 ?
    C11 C12 C11 . 2 116.2(3) ?
    C11 C12 C13 . . 121.91(13) ?
    C14 C13 C14 . 2 116.1(2) ?
    C14 C13 C12 . . 121.96(12) ?
    C14 C13 C12 2 . 121.96(12) ?
    C13 C14 C15 . . 120.21(19) ?
    C13 C14 H14A . . 119.9 ?
    C15 C14 H14A . . 119.9 ?
    N2 C15 C14 . . 123.3(2) ?
    N2 C15 H15A . . 118.3 ?
    C14 C15 H15A . . 118.3 ?
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
    O1W H1WA O2 6_556 0.817(15) 2.146(19) 2.879(2) 149(3)
    O1W H1WA S1 6_556 0.817(15) 2.96(2) 3.5572(17) 132(2)
    O1W H1WB O1 . 0.850(15) 1.800(16) 2.622(2) 162(3)
data_global
_journal_date_recd_electronic     2006-02-23
_journal_date_accepted     2006-03-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      4
_journal_page_first     m747
_journal_page_last     m749
_journal_paper_category     EM
_journal_coeditor_code     AT2009
_publ_contact_author_name     'Hong Lin'
_publ_contact_author_address
;
  Jinhua Professional-technical College,
  Jinhua, Zhejiang 321017,
  P. R.China
;
_publ_contact_author_email     jh_ll@126.com
_publ_contact_author_fax     '86-579-2282595'
_publ_contact_author_phone     '86-579-2283826'
_publ_section_title
;
catena-Poly[[dddiaquabis[(4-tolylsulfanyl)acetato-κO]nickel(II)]-
μ-4,4'-bipyridine-κ²N:N']
;
loop_
    _publ_author_name
    _publ_author_address
    'Hong Lin'
;
     Jinhua Professional--Technical College,
     Jinhua, Zhejiang 321017,
     People's Republic of China
     Institute of Physical Chemistry,
     Zhejiang Normal University,
     Jinhua, Zhejiang 321004,
     People's Republic of China
;
    'Hong Su'
;
     Institute of Physical Chemistry,
     Zhejiang Normal University,
     Jinhua, Zhejiang 321004,
     People's Republic of China
;
    'Yun-long Feng'
;
      Institute of Physical Chemistry,
      Zhejiang Normal University,
      Jinhua, Zhejiang 321004,
      People's Republic of China
;
