#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005498
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2457
_journal_page_last    	2460
_publ_section_title    	
;
Aqua(2,2'-bipyridyl-N,N')(thiodiacetato-O,O',S)zinc(II) Tetrahydrate
;
_chemical_formula_iupac    	'[Zn (C4 H4 O4 S1) (C10 H8 N2) (H2 O)] , 4H2 O'
_chemical_formula_moiety    	
;
(Zn 2+), (C4 H4 O4 S1 2-), (C10 H8 N2), 5(H2 O)
;
_chemical_formula_sum    	'C14 H22 N2 O9 S Zn'
_chemical_formula_weight    	459.77
_symmetry_cell_setting    	Triclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	9.162(2)
_cell_length_b    	10.808(3)
_cell_length_c    	11.627(3)
_cell_angle_alpha    	102.01(1)
_cell_angle_beta    	103.27(1)
_cell_angle_gamma    	113.63(1)
_cell_volume    	966.8(4)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.579
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Zn1 1 0.29789(3) 0.23965(3) 0.10434(2) 0.02557(10)
    O1 1 0.2981(2) 0.3342(2) 0.27638(14) 0.0358(4)
    O2 1 0.2968(2) 0.5060(2) 0.4170(2) 0.0432(4)
    S3 1 0.40952(7) 0.50488(6) 0.10746(5) 0.0312(2)
    O4 1 -0.0662(2) 0.2967(2) -0.1310(2) 0.0478(5)
    O5 1 0.0734(2) 0.2275(2) 0.00125(14) 0.0300(4)
    O1W 1 0.1873(2) 0.0478(2) 0.1357(2) 0.0414(4)
    H1WA 1 0.2090 0.0483 0.2110 0.054
    H1WB 1 0.1077 -0.0340 0.0865 0.054
    O2W 1 -0.0863(3) 0.2117(2) -0.3878(2) 0.0629(6)
    H2WA 1 -0.0665 0.2606 -0.3133 0.082
    H2WB 1 0.0013 0.2475 -0.4078 0.082
    O3W 1 -0.2425(3) -0.0664(2) -0.3846(2) 0.0566(5)
    H3WA 1 -0.3502 -0.1064 -0.4167 0.074
    H3WB 1 -0.1995 0.0150 -0.3939 0.074
    O4W 1 -0.4091(3) -0.8000(2) -0.4919(2) 0.0582(5)
    H4WA 1 -0.3834 -0.7121 -0.4780 0.076
    H4WB 1 -0.3190 -0.8078 -0.4695 0.076
    O5W 1 -0.1829(3) -0.2850(2) -0.5196(2) 0.0696(6)
    H5WA 1 -0.1917 -0.2152 -0.4784 0.091
    H5WB 1 -0.2123 -0.3522 -0.4890 0.091
    N1 1 0.5501(2) 0.2690(2) 0.1662(2) 0.0295(4)
    N2 1 0.3291(2) 0.1494(2) -0.0674(2) 0.0277(4)
    C1 1 0.3220(3) 0.4599(2) 0.3202(2) 0.0315(5)
    C2 1 0.3892(4) 0.5683(3) 0.2556(3) 0.0540(8)
    H2A 1 0.3153 0.6107 0.2430 0.070
    H2B 1 0.4990 0.6432 0.3121 0.070
    C3 1 0.2145(3) 0.4674(3) -0.0060(3) 0.0452(7)
    H3A 1 0.2379 0.4839 -0.0793 0.059
    H3B 1 0.1810 0.5365 0.0278 0.059
    C4 1 0.0621(3) 0.3194(2) -0.0482(2) 0.0301(5)
    C5 1 0.6554(3) 0.3308(3) 0.2860(2) 0.0431(6)
    H5A 1 0.6187 0.3702 0.3486 0.056
    C6 1 0.8142(4) 0.3395(3) 0.3227(3) 0.0574(8)
    H6A 1 0.8876 0.3859 0.4091 0.075
    C7 1 0.8660(3) 0.2813(3) 0.2331(3) 0.0528(7)
    H7A 1 0.9751 0.2840 0.2565 0.069
    C8 1 0.7586(3) 0.2185(3) 0.1094(3) 0.0406(6)
    H8A 1 0.7928 0.1784 0.0454 0.053
    C9 1 0.6016(3) 0.2144(2) 0.0785(2) 0.0278(5)
    C10 1 0.4805(3) 0.1531(2) -0.0530(2) 0.0275(5)
    C11 1 0.5229(3) 0.1080(3) -0.1557(2) 0.0398(6)
    H11A 1 0.6324 0.1127 -0.1437 0.052
    C12 1 0.4053(4) 0.0567(3) -0.2749(2) 0.0485(7)
    H12A 1 0.4322 0.0245 -0.3468 0.063
    C13 1 0.2504(4) 0.0516(3) -0.2896(2) 0.0477(7)
    H13A 1 0.1668 0.0158 -0.3717 0.062
    C14 1 0.2170(3) 0.0989(3) -0.1840(2) 0.0395(6)
    H14A 1 0.1083 0.0957 -0.1946 0.051