##############################################################################
###                                                                        ###
###        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[[diaquabis[(4-tolylsulfanyl)acetato-\kO]cobalt(II)]-μ-4,4'-
bipyridine-κ²N:N']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H30 Co N2 O6 S2'
_chemical_formula_sum     'C28 H30 Co N2 O6 S2'
_chemical_formula_iupac     '[Co (C9 H9 O2 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_weight     613.61
_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     21.684(4)
_cell_length_b     11.376(2)
_cell_length_c     11.032(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.828(3)
_cell_angle_gamma     90.00
_cell_volume     2718.0(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3037
_cell_measurement_theta_min     2.71
_cell_measurement_theta_max     26.20
_cell_measurement_temperature     273(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     .30
_exptl_crystal_size_mid     .28
_exptl_crystal_size_min     .18
_exptl_crystal_density_diffrn     1.500
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1276
_exptl_absorpt_coefficient_mu     0.831
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.779
_exptl_absorpt_correction_T_max     0.861
_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     8766
_diffrn_reflns_av_R_equivalents     0.0204
_diffrn_reflns_av_sigmaI/netI     0.0260
_diffrn_reflns_theta_min     1.88
_diffrn_reflns_theta_max     27.72
_diffrn_reflns_theta_full     27.72
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     12
_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 > 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     3178
_reflns_number_gt     2583
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0364
_refine_ls_R_factor_gt     0.0282
_refine_ls_wR_factor_gt     0.0787
_refine_ls_wR_factor_ref     0.0811
_refine_ls_goodness_of_fit_ref     1.077
_refine_ls_restrained_S_all     1.078
_refine_ls_number_reflns     3178
_refine_ls_number_parameters     188
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0485P)²+0.1764P] 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     0.269
_refine_diff_density_min     -0.242
_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'
    'Co' 'Co' 0.3494 0.9721
                         '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
    Co Co1 0.5000 0.45109(2) 0.2500 0.02414(10) Uani d S 1 . .
    S S1 0.64648(2) 0.29587(5) -0.05304(4) 0.04945(14) Uani d . 1 . .
    N N1 0.5000 0.63866(14) 0.2500 0.0272(4) Uani d S 1 . .
    N N2 0.5000 1.26286(14) 0.2500 0.0274(4) Uani d S 1 . .
    O O1W 0.44224(6) 0.44102(10) 0.09099(10) 0.0349(3) Uani d D 1 . .
    H H1WA 0.4083(7) 0.4274(16) 0.1167(18) 0.058(6) Uiso d D 1 . .
    H H1WB 0.4357(8) 0.4869(15) 0.0357(15) 0.050(6) Uiso d D 1 . .
    O O1 0.65046(6) 0.38875(15) 0.27350(12) 0.0633(4) Uani d . 1 . .
    O O2 0.57711(5) 0.44678(8) 0.13841(10) 0.0311(2) Uani d . 1 . .
    C C1 0.66148(7) 0.15324(16) 0.00444(15) 0.0413(4) Uani d . 1 . .
    C C2 0.69033(9) 0.12703(19) 0.11662(16) 0.0497(5) Uani d . 1 . .
    H H2A 0.7018 0.1873 0.1700 0.060 Uiso calc R 1 . .
    C C3 0.70195(9) 0.0114(2) 0.14862(18) 0.0560(5) Uani d . 1 . .
    H H3A 0.7222 -0.0044 0.2231 0.067 Uiso calc R 1 . .
    C C4 0.68453(9) -0.08159(19) 0.07403(18) 0.0520(5) Uani d . 1 . .
    C C5 0.65512(9) -0.05479(18) -0.03670(18) 0.0523(5) Uani d . 1 . .
    H H5A 0.6426 -0.1155 -0.0887 0.063 Uiso calc R 1 . .
    C C6 0.64388(8) 0.06047(18) -0.07176(16) 0.0470(5) Uani d . 1 . .
    H H6A 0.6244 0.0760 -0.1470 0.056 Uiso calc R 1 . .
    C C7 0.69710(11) -0.2069(2) 0.1131(2) 0.0722(7) Uani d . 1 . .
    H H7A 0.7409 -0.2191 0.1232 0.108 Uiso calc R 1 . .
    H H7B 0.6802 -0.2596 0.0522 0.108 Uiso calc R 1 . .
    H H7C 0.6783 -0.2216 0.1885 0.108 Uiso calc R 1 . .
    C C8 0.67476(8) 0.39395(18) 0.06550(16) 0.0470(4) Uani d . 1 . .
    H H8A 0.7138 0.3639 0.0993 0.056 Uiso calc R 1 . .
    H H8B 0.6827 0.4701 0.0299 0.056 Uiso calc R 1 . .
    C C9 0.63101(7) 0.41077(15) 0.16875(15) 0.0362(4) Uani d . 1 . .
    C C10 0.52967(8) 0.70032(14) 0.16867(15) 0.0403(4) Uani d . 1 . .
    H H10A 0.5509 0.6594 0.1108 0.048 Uiso calc R 1 . .
    C C11 0.53074(8) 0.82137(13) 0.16535(14) 0.0376(4) Uani d . 1 . .
    H H11A 0.5522 0.8598 0.1061 0.045 Uiso calc R 1 . .
    C C12 0.5000 0.88602(16) 0.2500 0.0250(4) Uani d S 1 . .
    C C13 0.5000 1.01569(17) 0.2500 0.0255(4) Uani d S 1 . .
    C C14 0.52204(7) 1.08002(12) 0.15429(14) 0.0328(3) Uani d . 1 . .
    H H14A 0.5378 1.0413 0.0883 0.039 Uiso calc R 1 . .
    C C15 0.52064(7) 1.20133(13) 0.15689(13) 0.0330(3) Uani d . 1 . .
    H H15A 0.5347 1.2423 0.0907 0.040 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
    Co1 O1W . 2.1077(12) ?
    Co1 O1W 2_655 2.1077(12) y
    Co1 O2 . 2.1254(11) ?
    Co1 O2 2_655 2.1254(10) y
    Co1 N1 . 2.1338(16) y
    Co1 N2 1_545 2.1412(17) y
    S1 C1 . 1.7664(19) ?
    S1 C8 . 1.8034(19) ?
    N1 C10 . 1.3296(17) ?
    N1 C10 2_655 1.3296(17) ?
    N2 C15 . 1.3382(16) ?
    N2 C15 2_655 1.3382(16) ?
    N2 Co1 1_565 2.1412(17) ?
    O1W H1WA . 0.816(14) ?
    O1W H1WB . 0.810(14) ?
    O1 C9 . 1.236(2) ?
    O2 C9 . 1.2678(19) ?
    C1 C6 . 1.391(3) ?
    C1 C2 . 1.391(3) ?
    C2 C3 . 1.382(3) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.381(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.384(3) ?
    C4 C7 . 1.510(3) ?
    C5 C6 . 1.385(3) ?
    C5 H5A . 0.9300 ?
    C6 H6A . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 C9 . 1.530(2) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C10 C11 . 1.378(2) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.3852(17) ?
    C11 H11A . 0.9300 ?
    C12 C11 2_655 1.3852(17) ?
    C12 C13 . 1.475(3) ?
    C13 C14 2_655 1.3888(17) ?
    C13 C14 . 1.3888(17) ?
    C14 C15 . 1.381(2) ?
    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 Co1 O1W . 2_655 173.77(6) y
    O1W Co1 O2 . . 88.21(5) ?
    O1W Co1 O2 . 2_655 91.64(5) y
    O1W Co1 O2 2_655 2_655 88.21(5) y
    O2 Co1 O2 . 2_655 177.36(5) y
    O1W Co1 N1 . . 93.11(3) ?
    O1W Co1 N1 2_655 . 93.11(3) y
    O2 Co1 N1 . . 91.32(3) y
    O2 Co1 N1 2_655 . 91.32(3) ?
    O1W Co1 N2 . 1_545 86.89(3) ?
    O1W Co1 N2 2_655 1_545 86.89(3) y
    O2 Co1 N2 . 1_545 88.68(3) y
    O2 Co1 N2 2_655 1_545 88.68(3) ?
    N1 Co1 N2 . 1_545 180.0000(10)
                                 ?
    C1 S1 C8 . . 104.95(9) ?
    C10 N1 C10 . 2_655 116.33(17) ?
    C10 N1 Co1 . . 121.84(9) ?
    C10 N1 Co1 2_655 . 121.84(9) ?
    C15 N2 C15 . 2_655 116.93(17) ?
    C15 N2 Co1 . 1_565 121.54(8) ?
    C15 N2 Co1 2_655 1_565 121.54(8) ?
    Co1 O1W H1WA . . 103.3(15) ?
    Co1 O1W H1WB . . 131.8(14) ?
    H1WA O1W H1WB . . 104.9(16) ?
    C9 O2 Co1 . . 126.58(10) ?
    C6 C1 C2 . . 118.23(18) ?
    C6 C1 S1 . . 116.10(14) ?
    C2 C1 S1 . . 125.66(15) ?
    C3 C2 C1 . . 119.97(18) ?
    C3 C2 H2A . . 120.0 ?
    C1 C2 H2A . . 120.0 ?
    C4 C3 C2 . . 122.39(18) ?
    C4 C3 H3A . . 118.8 ?
    C2 C3 H3A . . 118.8 ?
    C3 C4 C5 . . 117.24(19) ?
    C3 C4 C7 . . 120.9(2) ?
    C5 C4 C7 . . 121.9(2) ?
    C4 C5 C6 . . 121.5(2) ?
    C4 C5 H5A . . 119.3 ?
    C6 C5 H5A . . 119.3 ?
    C5 C6 C1 . . 120.68(18) ?
    C5 C6 H6A . . 119.7 ?
    C1 C6 H6A . . 119.7 ?
    C4 C7 H7A . . 109.5 ?
    C4 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C4 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C9 C8 S1 . . 114.59(12) ?
    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 . . 125.44(15) ?
    O1 C9 C8 . . 118.37(15) ?
    O2 C9 C8 . . 116.19(15) ?
    N1 C10 C11 . . 123.68(14) ?
    N1 C10 H10A . . 118.2 ?
    C11 C10 H10A . . 118.2 ?
    C10 C11 C12 . . 120.22(14) ?
    C10 C11 H11A . . 119.9 ?
    C12 C11 H11A . . 119.9 ?
    C11 C12 C11 . 2_655 115.87(18) ?
    C11 C12 C13 . . 122.07(9) ?
    C11 C12 C13 2_655 . 122.07(9) ?
    C14 C13 C14 2_655 . 116.39(17) ?
    C14 C13 C12 2_655 . 121.80(9) ?
    C14 C13 C12 . . 121.80(9) ?
    C15 C14 C13 . . 120.15(13) ?
    C15 C14 H14A . . 119.9 ?
    C13 C14 H14A . . 119.9 ?
    N2 C15 C14 . . 123.18(13) ?
    N2 C15 H15A . . 118.4 ?
    C14 C15 H15A . . 118.4 ?
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
    O1W Co1 N1 C10 . . . . -71.14(10) ?
    O1W Co1 N1 C10 2_655 . . . 108.86(10) ?
    O2 Co1 N1 C10 . . . . 17.14(10) ?
    O2 Co1 N1 C10 2_655 . . . -162.86(10) ?
    O1W Co1 N1 C10 . . . 2_655 108.86(10) ?
    O1W Co1 N1 C10 2_655 . . 2_655 -71.14(10) ?
    O2 Co1 N1 C10 . . . 2_655 -162.86(10) ?
    O2 Co1 N1 C10 2_655 . . 2_655 17.14(10) ?
    O1W Co1 O2 C9 . . . . -154.26(12) ?
    O1W Co1 O2 C9 2_655 . . . 19.51(12) ?
    N1 Co1 O2 C9 . . . . 112.66(12) ?
    N2 Co1 O2 C9 1_545 . . . -67.34(12) ?
    C8 S1 C1 C6 . . . . -179.66(12) ?
    C8 S1 C1 C2 . . . . -1.30(17) ?
    C6 C1 C2 C3 . . . . 1.4(3) ?
    S1 C1 C2 C3 . . . . -176.97(13) ?
    C1 C2 C3 C4 . . . . -1.6(3) ?
    C2 C3 C4 C5 . . . . 0.8(3) ?
    C2 C3 C4 C7 . . . . -178.98(17) ?
    C3 C4 C5 C6 . . . . 0.4(3) ?
    C7 C4 C5 C6 . . . . -179.91(17) ?
    C4 C5 C6 C1 . . . . -0.6(3) ?
    C2 C1 C6 C5 . . . . -0.3(3) ?
    S1 C1 C6 C5 . . . . 178.21(13) ?
    C1 S1 C8 C9 . . . . -80.18(15) ?
    Co1 O2 C9 O1 . . . . -11.7(2) ?
    Co1 O2 C9 C8 . . . . 168.30(11) ?
    S1 C8 C9 O1 . . . . 123.61(17) ?
    S1 C8 C9 O2 . . . . -56.4(2) ?
    C10 N1 C10 C11 2_655 . . . -0.12(13) ?
    Co1 N1 C10 C11 . . . . 179.88(13) ?
    N1 C10 C11 C12 . . . . 0.2(3) ?
    C10 C11 C12 C11 . . . 2_655 -0.11(12) ?
    C10 C11 C12 C13 . . . . 179.89(12) ?
    C11 C12 C13 C14 . . . 2_655 -169.30(12) ?
    C11 C12 C13 C14 2_655 . . 2_655 10.70(12) ?
    C11 C12 C13 C14 . . . . 10.70(12) ?
    C11 C12 C13 C14 2_655 . . . -169.30(12) ?
    C14 C13 C14 C15 2_655 . . . -0.74(11) ?
    C12 C13 C14 C15 . . . . 179.26(11) ?
    C15 N2 C15 C14 2_655 . . . -0.80(12) ?
    Co1 N2 C15 C14 1_565 . . . 179.20(12) ?
    C13 C14 C15 N2 . . . . 1.6(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
    O1W H1WA O1 2_655 0.816(14) 1.854(15) 2.6317(18) 159(2)
    O1W H1WB O2 5_665 0.810(14) 2.069(15) 2.8470(16) 160.8(19)
data_global
_journal_date_recd_electronic     2006-05-15
_journal_date_accepted     2006-05-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      6
_journal_page_first     m1393
_journal_page_last     m1394
_journal_paper_category     EM
_journal_coeditor_code     LH2078
_publ_contact_author
;
     Dr. Yun-long Feng
     Zhejiang Key Laboratory for Reaction Chemistry on Solid Surfaces
     Institute of Physical Chemistry
     Zhejiang Normal University
     Jinhua
     Zhejiang 321004
     People's Republic of China
;
_publ_contact_author_email     sky37@zjnu.cn
_publ_contact_author_fax     '86 579 2282489'
_publ_contact_author_phone     '86 579 2282386'
_publ_section_title
;\
catena-Poly[[diaquabis[(4-tolylsulfanyl)acetato-κO]cobalt(II)]-\
μ-4,4'- bipyridine-κ²N:N']
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiao-Yong Zheng'
;
Institute of Physical Chemistry
Zhejiang Normal University
Jinhua
Zhejiang 321004
People's Republic of China
and
Wenzhou Medical College
Wenzhou
Zhejiang 325000,
People's Republic of China
;
    'Hong Su'
;
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces
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
;
