#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200874.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_2200874
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m16
_journal_page_last  m17
_publ_section_title
;
Aquabis(2,4'-bipyridine)di(o-sulfobenzimidato)copper(II) at 95 K
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Naumov, Pan\<ce'
  'Jovanovski, Gligor'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C34 H26 Cu N6 O7 S2'
_chemical_formula_sum  'C34 H26 Cu N6 O7 S2'
_chemical_formula_iupac  '[Cu (C7 H4 N O3 S)2 (C10 H8 N2)2 (H2 O)]'
_chemical_formula_weight  758.27
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  12.5758(3)
_cell_length_b  12.2526(2)
_cell_length_c  11.6563(3)
_cell_angle_alpha  90.00
_cell_angle_beta  101.1400(10)
_cell_angle_gamma  90.00
_cell_volume  1762.23(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  95(2)
_exptl_crystal_density_diffrn  1.429
_diffrn_ambient_temperature  95(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
  Cu1  .5000  .49995(5) 1.0000  .0106(2) Uani d S 1 . . Cu
  S1  .43030(10)
  .42281(9)  .72832(8)  .0157(2) Uani d . 1 . . S
  O1  .4144(2)  .6996(2)  .8457(3)  .0260(10)
  Uani d . 1 . . O
  O2  .3457(2)  .3467(2)  .7389(3)  .0250(10)
  Uani d . 1 . . O
  O3  .5352(2)  .3781(2)  .7242(3)  .0240(10)
  Uani d . 1 . . O
  O1w  .5000  .3145(4) 1.0000  .0160(10)
  Uani d S 1 . . O
  N1  .4400(2)  .5167(3)  .8292(3)  .0110(10)
  Uani d . 1 . . N
  N2  .3487(2)  .5163(3) 1.0340(3)  .0120(10)
  Uani d . 1 . . N
  N3  -.0007(3)  .6316(3) 1.1525(3)  .0170(10)
  Uani d . 1 . . N
  C1  .4119(3)  .6175(4)  .7843(4)  .0160(10)
  Uani d . 1 . . C
  C2  .3798(3)  .6156(4)  .6535(4)  .0200(10)
  Uani d . 1 . . C
  C3  .3442(4)  .7023(4)  .5793(4)  .0360(10)
  Uani d . 1 . . C
  C4  .3170(4)  .6765(6)  .4582(5)  .053(2) Uani d . 1 . . C
  C5  .3261(4)  .5736(6)  .4176(5)  .047(2) Uani d . 1 . . C
  C6  .3612(3)  .4866(6)  .4919(4)  .0350(10)
  Uani d . 1 . . C
  C7  .3866(3)  .5119(4)  .6102(3)  .0200(10)
  Uani d . 1 . . C
  C8  .2839(3)  .4295(4) 1.0293(3)  .0180(10)
  Uani d . 1 . . C
  C9  .1850(3)  .4331(4) 1.0660(4)  .0180(10)
  Uani d . 1 . . C
  C10  .1511(3)  .5297(3) 1.1088(3)  .0140(10)
  Uani d . 1 . . C
  C11  .2171(3)  .6209(3) 1.1094(3)  .0130(10)
  Uani d . 1 . . C
  C12  .3151(3)  .6114(3) 1.0726(3)  .0130(10)
  Uani d . 1 . . C
  C13  .0498(3)  .5343(3) 1.1563(4)  .0150(10)
  Uani d . 1 . . C
  C14  .0112(3)  .4409(4) 1.2032(4)  .0250(10)
  Uani d . 1 . . C
  C15  -.0815(4)  .4476(4) 1.2499(5)  .0340(10)
  Uani d . 1 . . C
  C16  -.1336(4)  .5477(4) 1.2466(5)  .0360(10)
  Uani d . 1 . . C
  C17  -.0920(3)  .6361(4) 1.1967(4)  .0250(10)
  Uani d . 1 . . C
  H1w  .508(4)  .276(4) 1.056(4)  .020(10)
  Uiso d . 1 . . H
  H3  .3384  .7743  .6077  .043 Uiso calc R 1 . . H
  H4  .2916  .7330  .4039  .063 Uiso calc R 1 . . H
  H5  .3080  .5606  .3358  .056 Uiso calc R 1 . . H
  H6  .3674  .4146  .4636  .042 Uiso calc R 1 . . H
  H8  .3061  .3627  .9998  .022 Uiso calc R 1 . . H
  H9  .1411  .3696 1.0616  .021 Uiso calc R 1 . . H
  H11  .1950  .6895 1.1350  .016 Uiso calc R 1 . . H
  H12  .3600  .6741 1.0747  .016 Uiso calc R 1 . . H
  H14  .0484  .3734 1.2031  .030 Uiso calc R 1 . . H
  H15  -.1089  .3854 1.2834  .040 Uiso calc R 1 . . H
  H16  -.1974  .5553 1.2783  .043 Uiso calc R 1 . . H
  H17  -.1295  .7036 1.1934  .030 Uiso calc R 1 . . H
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
  Cu1  .0104(3)  .0126(4)  .0091(4)  .000  .0023(3)  .000
  S1  .0175(5)  .0195(6)  .0105(5)  .0007(4)  .0033(4)  -.0016(5)
  O1  .032(2)  .014(2)  .032(2)  .0000(10)
  .006(2)  .0000(10)
  O2  .026(2)  .023(2)  .025(2)  -.0090(10)
  .005(2)  -.0050(10)
  O3  .022(2)  .030(2)  .021(2)  .0090(10)
  .0070(10)
  -.0010(10)
  O1w  .021(2)  .011(2)  .018(3)  .000  .010(2)  .000
  N1  .0130(10)
  .010(2)  .010(2)  .0000(10)
  .0040(10)
  .0010(10)
  N2  .0110(10)
  .013(2)  .013(2)  -.0010(10)
  .0020(10)
  .0010(10)
  N3  .014(2)  .016(2)  .022(2)  .0030(10)
  .006(2)  .002(2)
  C1  .011(2)  .015(2)  .024(2)  -.001(2)  .008(2)  .002(2)
  C2  .014(2)  .029(3)  .017(2)  .003(2)  .003(2)  .011(2)
  C3  .032(3)  .039(3)  .036(3)  .006(2)  .005(2)  .024(3)
  C4  .038(3)  .081(5)  .039(3)  .006(3)  .006(3)  .044(4)
  C5  .041(3)  .084(5)  .014(3)  .006(3)  .002(2)  .017(3)
  C6  .028(2)  .062(4)  .015(2)  .003(3)  .004(2)  .000(3)
  C7  .014(2)  .033(3)  .013(2)  .001(2)  .005(2)  .010(2)
  C8  .016(2)  .018(2)  .022(2)  -.004(2)  .008(2)  -.008(2)
  C9  .016(2)  .014(2)  .026(2)  -.005(2)  .009(2)  -.003(2)
  C10  .012(2)  .017(2)  .012(2)  .001(2)  .003(2)  .004(2)
  C11  .016(2)  .010(2)  .013(2)  .001(2)  .001(2)  .004(2)
  C12  .012(2)  .014(2)  .013(2)  -.003(2)  .001(2)  -.002(2)
  C13  .012(2)  .019(2)  .015(2)  .002(2)  .003(2)  .001(2)
  C14  .022(2)  .016(2)  .040(3)  .004(2)  .016(2)  .007(2)
  C15  .032(3)  .023(3)  .056(3)  .002(2)  .033(3)  .011(2)
  C16  .021(2)  .031(3)  .064(4)  .000(2)  .030(3)  .004(3)
  C17  .017(2)  .021(3)  .040(3)  .005(2)  .013(2)  .003(2)
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
  Cu1 N1 . 1.999(3) yes
  Cu1 N1 2_657 1.999(3) no
  Cu1 N2 . 2.027(3) yes
  Cu1 N2 2_657 2.027(3) no
  Cu1 O1w . 2.272(4) yes
  S1 O3 . 1.437(3) no
  S1 O2 . 1.438(3) no
  S1 N1 . 1.633(3) no
  S1 C7 . 1.760(4) no
  O1 C1 . 1.232(5) no
  N1 C1 . 1.361(5) no
  N2 C8 . 1.335(5) no
  N2 C12 . 1.347(5) no
  N3 C17 . 1.347(5) no
  N3 C13 . 1.347(5) no
  C1 C2 . 1.500(6) no
  C2 C7 . 1.375(7) no
  C2 C3 . 1.388(6) no
  C3 C4 . 1.423(8) no
  C4 C5 . 1.359(8) no
  C5 C6 . 1.390(8) no
  C6 C7 . 1.389(6) no
  C8 C9 . 1.392(5) no
  C9 C10 . 1.384(6) no
  C10 C11 . 1.392(5) no
  C10 C13 . 1.485(5) no
  C11 C12 . 1.386(5) no
  C13 C14 . 1.395(6) no
  C14 C15 . 1.382(6) no
  C15 C16 . 1.388(6) no
  C16 C17 . 1.379(6) no
  O1w H1w .  .79(4) no
  C3 H3 .  .9500 no
  C4 H4 .  .9500 no
  C5 H5 .  .9500 no
  C6 H6 .  .9500 no
  C8 H8 .  .9500 no
  C9 H9 .  .9500 no
  C11 H11 .  .9500 no
  C12 H12 .  .9500 no
  C14 H14 .  .9500 no
  C15 H15 .  .9500 no
  C16 H16 .  .9500 no
  C17 H17 .  .9500 no