#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012447.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_2012447
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m17
_journal_page_last  m20
_publ_section_title
;
Bis(pyridine-2,6-dimethanol-N,O,O')cobalt(II) and copper(II) disaccharinate
dihydrates: three-dimensional structures with extensive hydrogen bonds and
aromatic \p--\p stacking interactions
;
loop_
_publ_author_name
  'Andac, Omer'
  'Guney, Serkan'
  'Topcu, Yildiray'
  'Yilmaz, Veysel T.'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C14 H18 Co1 N2 O4 2+ , 2C7 H4 N1 O3 S - , 2H2 O'
_chemical_formula_sum  'C28 H30 Co N4 O12 S2'
_chemical_formula_iupac  '[Co (C7 H9 N O2)2] , 2C7 H4 O3 S , 2H2 O'
_chemical_formula_weight  737.61
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.1365(4)
_cell_length_b  12.5177(6)
_cell_length_c  15.7558(8)
_cell_angle_alpha  93.0540(10)
_cell_angle_beta  97.4940(10)
_cell_angle_gamma  98.0300(10)
_cell_volume  1571.24(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.559
_diffrn_ambient_temperature  298(2)
loop_
_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
_atom_site_type_symbol
  Co1  -.26131(3)  .312977(16)  .669785(13)  .03018(6) Uani d . 1 . . Co
  O1  -.13859(16)  .45647(9)  .74000(8)  .0440(3) Uani d D 1 . . O
  H1  -.055(2)  .4479(18)  .7757(13)  .066 Uiso d D 1 . . H
  O2  -.39229(16)  .22318(9)  .55628(8)  .0453(3) Uani d D 1 . . O
  H2  -.473(2)  .1752(16)  .5595(15)  .068 Uiso d D 1 . . H
  O3  -.03683(17)  .25103(11)  .65113(9)  .0476(3) Uani d D 1 . . O
  H3  -.034(3)  .2138(18)  .6080(12)  .071 Uiso d D 1 . . H
  O4  -.48982(16)  .31145(11)  .72428(8)  .0479(3) Uani d D 1 . . O
  H4  -.493(3)  .3712(14)  .7463(15)  .072 Uiso d D 1 . . H
  O1W 1.0330(2)  .14679(13)  .51538(10)  .0589(4) Uani d D 1 . . O
  H1W1  .973(3)  .109(2)  .4788(15)  .088 Uiso d D 1 . . H
  H2W1 1.118(3)  .119(2)  .5258(17)  .088 Uiso d D 1 . . H
  O2W  .42923(19)  .49401(12)  .78286(9)  .0548(3) Uani d D 1 . . O
  H1W2  .496(3)  .530(2)  .8191(14)  .082 Uiso d D 1 . . H
  H2W2  .350(2)  .482(2)  .8080(15)  .082 Uiso d D 1 . . H
  N1  -.25932(17)  .42389(10)  .57963(8)  .0359(3) Uani d . 1 . . N
  N2  -.23706(17)  .20888(10)  .76391(8)  .0336(3) Uani d . 1 . . N
  C1  -.1776(2)  .52398(13)  .60092(11)  .0444(4) Uani d . 1 . . C
  C2  -.1637(3)  .59950(16)  .54034(14)  .0647(6) Uani d . 1 . . C
  H2A  -.1076  .6692  .5555  .078 Uiso calc R 1 . . H
  C3  -.2351(3)  .56873(18)  .45678(14)  .0725(7) Uani d . 1 . . C
  H3A  -.2263  .6180  .4149  .087 Uiso calc R 1 . . H
  C4  -.3194(3)  .46575(17)  .43494(12)  .0614(6) Uani d . 1 . . C
  H4A  -.3683  .4446  .3788  .074 Uiso calc R 1 . . H
  C5  -.3292(2)  .39471(13)  .49877(10)  .0416(4) Uani d . 1 . . C
  C6  -.1028(3)  .54806(15)  .69364(13)  .0621(6) Uani d . 1 . . C
  H6A  .0176  .5683  .6977  .075 Uiso calc R 1 . . H
  H6B  -.1486  .6083  .7181  .075 Uiso calc R 1 . . H
  C7  -.4141(3)  .28008(15)  .48207(12)  .0578(6) Uani d . 1 . . C
  H7A  -.5328  .2792  .4637  .069 Uiso calc R 1 . . H
  H7B  -.3679  .2447  .4363  .069 Uiso calc R 1 . . H
  C8  -.0933(2)  .16691(13)  .77976(11)  .0427(4) Uani d . 1 . . C
  C9  -.0680(3)  .09946(17)  .84518(14)  .0655(6) Uani d . 1 . . C
  H9  .0325  .0720  .8564  .079 Uiso calc R 1 . . H
  C10  -.1961(4)  .07378(18)  .89356(15)  .0774(8) Uani d . 1 . . C
  H10  -.1822  .0283  .9379  .093 Uiso calc R 1 . . H
  C11  -.3427(3)  .11469(17)  .87659(13)  .0655(6) Uani d . 1 . . C
  H11  -.4297  .0963  .9084  .079 Uiso calc R 1 . . H
  C12  -.3606(2)  .18428(13)  .81102(11)  .0423(4) Uani d . 1 . . C
  C13  .0338(2)  .19815(16)  .72152(13)  .0505(5) Uani d . 1 . . C
  H13A  .1284  .2460  .7534  .061 Uiso calc R 1 . . H
  H13B  .0744  .1339  .7003  .061 Uiso calc R 1 . . H
  C14  -.5151(2)  .23407(16)  .78673(13)  .0513(5) Uani d . 1 . . C
  H14A  -.6069  .1778  .7636  .062 Uiso calc R 1 . . H
  H14B  -.5455  .2694  .8375  .062 Uiso calc R 1 . . H
  S1  .23536(5)  .28997(4) 1.03158(3)  .04249(11) Uani d . 1 . . S
  O5  .12446(15)  .43468(10)  .84277(7)  .0432(3) Uani d . 1 . . O
  O6  .2541(2)  .17818(12) 1.02295(11)  .0700(4) Uani d . 1 . . O
  O7  .33430(17)  .35034(12) 1.10592(9)  .0580(4) Uani d . 1 . . O
  N3  .26807(17)  .34909(13)  .94508(9)  .0428(3) Uani d . 1 . . N
  C15  .13097(19)  .38640(12)  .91082(10)  .0333(3) Uani d . 1 . . C
  C16  -.01603(18)  .36521(12)  .95909(9)  .0314(3) Uani d . 1 . . C
  C17  -.1731(2)  .39595(14)  .94256(11)  .0394(4) Uani d . 1 . . C
  H17  -.2011  .4353  .8957  .047 Uiso calc R 1 . . H
  C18  -.2881(2)  .36609(17)  .99832(13)  .0521(5) Uani d . 1 . . C
  H18  -.3945  .3861  .9889  .063 Uiso calc R 1 . . H
  C19  -.2463(3)  .30749(19) 1.06696(14)  .0615(6) Uani d . 1 . . C
  H19  -.3262  .2874 1.1026  .074 Uiso calc R 1 . . H
  C20  -.0892(2)  .27735(17) 1.08474(12)  .0537(5) Uani d . 1 . . C
  H20  -.0610  .2382 1.1317  .064 Uiso calc R 1 . . H
  C21  .0242(2)  .30835(13) 1.02924(11)  .0379(3) Uani d . 1 . . C
  S2  -.77230(5)  -.12073(3)  .71436(3)  .03969(10) Uani d . 1 . . S
  O8  -.65563(14)  .07947(9)  .56422(7)  .0415(3) Uani d . 1 . . O
  O9  -.86006(17)  -.22643(11)  .68565(11)  .0652(4) Uani d . 1 . . O
  O10  -.8028(2)  -.07784(13)  .79610(10)  .0655(4) Uani d . 1 . . O
  N4  -.80667(16)  -.03621(11)  .64162(9)  .0395(3) Uani d . 1 . . N
  C22  -.66303(18)  .00737(11)  .61621(10)  .0305(3) Uani d . 1 . . C
  C23  -.51292(17)  -.04062(11)  .65306(9)  .0283(3) Uani d . 1 . . C
  C24  -.35072(19)  -.02258(13)  .63412(11)  .0376(3) Uani d . 1 . . C
  H24  -.3198  .0277  .5956  .045 Uiso calc R 1 . . H
  C25  -.2355(2)  -.08199(16)  .67445(12)  .0480(4) Uani d . 1 . . C
  H25  -.1256  -.0713  .6626  .058 Uiso calc R 1 . . H
  C26  -.2808(2)  -.15674(17)  .73191(13)  .0526(5) Uani d . 1 . . C
  H26  -.2008  -.1954  .7578  .063 Uiso calc R 1 . . H
  C27  -.4424(2)  -.17522(15)  .75165(11)  .0439(4) Uani d . 1 . . C
  H27  -.4731  -.2250  .7906  .053 Uiso calc R 1 . . H
  C28  -.55623(19)  -.11605(12)  .71061(10)  .0317(3) Uani d . 1 . . C
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
  Co1  .02952(11)  .02995(10)  .03102(11)  .00422(8)  .00297(8)  .00550(8)
  O1  .0479(7)  .0396(6)  .0379(6)  -.0022(5)  -.0096(5)  .0050(5)
  O2  .0502(8)  .0369(6)  .0419(6)  -.0099(5)  -.0029(6)  .0069(5)
  O3  .0421(7)  .0530(8)  .0523(8)  .0160(6)  .0141(6)  .0043(6)
  O4  .0374(7)  .0644(8)  .0452(7)  .0156(6)  .0089(5)  .0042(6)
  O1W  .0588(10)  .0696(10)  .0503(8)  .0310(8)  -.0040(7)  -.0038(7)
  O2W  .0490(8)  .0627(9)  .0547(8)  .0052(7)  .0178(7)  .0046(7)
  N1  .0406(8)  .0309(6)  .0337(7)  .0006(5)  -.0005(6)  .0056(5)
  N2  .0382(7)  .0280(6)  .0332(6)  .0038(5)  .0021(5)  .0006(5)
  C1  .0521(10)  .0317(8)  .0436(9)  -.0033(7)  -.0069(8)  .0095(7)
  C2  .0805(16)  .0386(10)  .0643(13)  -.0138(9)  -.0119(11)  .0202(9)
  C3  .0963(18)  .0580(12)  .0551(12)  -.0138(12)  -.0038(12)  .0322(10)
  C4  .0795(15)  .0600(12)  .0373(10)  -.0092(11)  -.0038(10)  .0184(9)
  C5  .0502(10)  .0394(8)  .0317(8)  -.0033(7)  .0026(7)  .0053(7)
  C6  .0868(16)  .0329(9)  .0531(11)  -.0098(9)  -.0226(11)  .0074(8)
  C7  .0833(15)  .0448(10)  .0344(9)  -.0168(10)  -.0042(9)  .0037(8)
  C8  .0529(11)  .0336(8)  .0394(9)  .0143(7)  -.0082(8)  -.0037(7)
  C9  .0967(18)  .0503(11)  .0500(11)  .0345(12)  -.0137(12)  .0034(9)
  C10  .134(2)  .0467(11)  .0541(13)  .0251(13)  .0025(14)  .0199(10)
  C11  .1007(19)  .0483(11)  .0462(11)  -.0067(11)  .0206(12)  .0114(9)
  C12  .0538(11)  .0335(8)  .0370(8)  -.0057(7)  .0100(8)  .0006(7)
  C13  .0380(10)  .0590(11)  .0541(11)  .0228(8)  -.0062(8)  -.0113(9)
  C14  .0434(10)  .0562(11)  .0534(11)  -.0056(8)  .0191(9)  -.0010(9)
  S1  .0353(2)  .0483(2)  .0445(2)  .01009(17)  -.00064(17)  .01368(19)
  O5  .0363(6)  .0557(7)  .0371(6)  .0026(5)  .0033(5)  .0144(5)
  O6  .0735(11)  .0510(8)  .0906(12)  .0266(7)  .0059(9)  .0185(8)
  O7  .0466(8)  .0735(9)  .0481(7)  .0033(7)  -.0124(6)  .0131(7)
  N3  .0290(7)  .0575(9)  .0445(8)  .0098(6)  .0071(6)  .0125(7)
  C15  .0283(7)  .0381(8)  .0321(7)  .0019(6)  .0027(6)  .0018(6)
  C16  .0265(7)  .0348(7)  .0309(7)  .0008(6)  .0025(6)  -.0012(6)
  C17  .0307(8)  .0459(9)  .0397(8)  .0056(7)  -.0003(7)  -.0024(7)
  C18  .0304(9)  .0692(12)  .0549(11)  .0042(8)  .0085(8)  -.0098(10)
  C19  .0441(11)  .0879(16)  .0532(12)  -.0034(10)  .0230(9)  .0064(11)
  C20  .0477(11)  .0692(13)  .0449(10)  -.0002(9)  .0128(8)  .0177(9)
  C21  .0329(8)  .0423(8)  .0375(8)  .0021(6)  .0032(6)  .0062(7)
  S2  .02830(19)  .0427(2)  .0519(2)  .00645(15)  .01251(17)  .01875(18)
  O8  .0358(6)  .0416(6)  .0470(7)  .0018(5)  .0033(5)  .0182(5)
  O9  .0427(8)  .0483(7)  .1003(12)  -.0110(6)  .0042(8)  .0254(8)
  O10  .0685(10)  .0848(10)  .0587(9)  .0316(8)  .0367(8)  .0240(8)
  N4  .0253(6)  .0438(7)  .0518(8)  .0067(5)  .0061(6)  .0186(6)
  C22  .0262(7)  .0306(7)  .0337(7)  .0020(5)  .0018(6)  .0037(6)
  C23  .0229(7)  .0303(7)  .0303(7)  .0026(5)  .0015(5)  -.0007(5)
  C24  .0268(7)  .0436(8)  .0414(9)  -.0001(6)  .0077(6)  -.0002(7)
  C25  .0252(8)  .0634(11)  .0553(11)  .0097(7)  .0049(7)  -.0022(9)
  C26  .0374(10)  .0647(12)  .0577(11)  .0248(9)  -.0054(8)  .0067(9)
  C27  .0417(9)  .0496(9)  .0431(9)  .0153(8)  .0027(7)  .0131(8)
  C28  .0275(7)  .0348(7)  .0331(7)  .0056(6)  .0038(6)  .0029(6)
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 N2 . 2.0341(12) y
  Co1 N1 . 2.0385(12) y
  Co1 O1 . 2.1086(12) y
  Co1 O3 . 2.1295(13) y
  Co1 O2 . 2.1334(12) y
  Co1 O4 . 2.1455(13) y
  O1 C6 . 1.409(2) ?
  O1 H1 .  .846(16) ?
  O2 C7 . 1.406(2) ?
  O2 H2 .  .835(15) ?
  O3 C13 . 1.420(2) ?
  O3 H3 .  .808(16) ?
  O4 C14 . 1.431(2) ?
  O4 H4 .  .812(16) ?
  O1W H1W1 .  .793(16) ?
  O1W H2W1 .  .821(16) ?
  O2W H1W2 .  .805(16) ?
  O2W H2W2 .  .802(16) ?
  N1 C5 . 1.335(2) ?
  N1 C1 . 1.337(2) ?
  N2 C12 . 1.338(2) ?
  N2 C8 . 1.348(2) ?
  C1 C2 . 1.383(2) ?
  C1 C6 . 1.505(3) ?
  C2 C3 . 1.380(3) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.376(3) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.380(2) ?
  C4 H4A .  .9300 ?
  C5 C7 . 1.497(2) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.380(2) ?
  C8 C13 . 1.496(3) ?
  C9 C10 . 1.382(4) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.363(4) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.393(3) ?
  C11 H11 .  .9300 ?
  C12 C14 . 1.494(3) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  S1 O6 . 1.4300(15) ?
  S1 O7 . 1.4425(15) ?
  S1 N3 . 1.6196(14) ?
  S1 C21 . 1.7606(17) ?
  O5 C15 . 1.2573(18) ?
  N3 C15 . 1.330(2) ?
  C15 C16 . 1.500(2) ?
  C16 C21 . 1.375(2) ?
  C16 C17 . 1.383(2) ?
  C17 C18 . 1.392(2) ?
  C17 H17 .  .9300 ?
  C18 C19 . 1.372(3) ?
  C18 H18 .  .9300 ?
  C19 C20 . 1.381(3) ?
  C19 H19 .  .9300 ?
  C20 C21 . 1.383(2) ?
  C20 H20 .  .9300 ?
  S2 O9 . 1.4329(14) ?
  S2 O10 . 1.4336(15) ?
  S2 N4 . 1.6247(13) ?
  S2 C28 . 1.7597(15) ?
  O8 C22 . 1.2511(17) ?
  N4 C22 . 1.3383(19) ?
  C22 C23 . 1.499(2) ?
  C23 C24 . 1.381(2) ?
  C23 C28 . 1.3855(19) ?
  C24 C25 . 1.388(2) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.383(3) ?
  C25 H25 .  .9300 ?
  C26 C27 . 1.381(3) ?
  C26 H26 .  .9300 ?
  C27 C28 . 1.383(2) ?
  C27 H27 .  .9300 ?