#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013711.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_2013711
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m546
_journal_page_last  m548
_publ_section_title
;
catena-Poly[[trans-bis(ethane-1,2-diamine-\k^2^N,N')copper(II)]-
\m-dithionato-\k^2^O:O'] and
trans-diaquabis(propane-1,3-diamine-\k^2^N,N')copper(II) dithionate
;
loop_
_publ_author_name
  'Kim, Yang'
  'Skelton, Brian W.'
  'White, Allan H.'
_chemical_formula_moiety  'C4 H16 Cu1 N4 O6 S2'
_chemical_formula_sum  'C4 H16 Cu1 N4 O6 S2'
_chemical_formula_iupac  '[Cu (S2 O6) (C2 H8 N2)2]'
_chemical_formula_weight  343.87
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  -p_2ybc
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,1/2-z
  -x,-y,-z
  +x,1/2-y,1/2+z
_cell_length_a  8.4727(10)
_cell_length_b  10.2699(10)
_cell_length_c  8.0696(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  116.170(2)
_cell_angle_gamma  90.00000
_cell_volume  630.19(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.812
_diffrn_ambient_temperature  150(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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Cu .00000 .00000 .50000 .01700(14) Uani ? ? 1.00000 ? ?
  N1 .2037(2) .10832(14) .6731(2) .0207(6) Uani ? ? 1.00000 ? ?
  C2 .3689(2) .0416(2) .7052(3) .0297(8) Uani ? ? 1.00000 ? ?
  C3 .3417(3) -.1030(2) .7164(3) .0317(9) Uani ? ? 1.00000 ? ?
  N4 .1808(2) -.14058(15) .5501(2) .0225(6) Uani ? ? 1.00000 ? ?
  S1 .11475(5) .03080(4) .11883(5) .01731(18) Uani ? ? 1.00000 ? ?
  O1 .04766(16) .09940(11) .23267(16) .0221(5) Uani ? ? 1.00000 ? ?
  O2 .20804(17) -.08904(11) .20022(17) .0236(5) Uani ? ? 1.00000 ? ?
  O3 .20700(16) .11519(12) .04533(16) .0234(5) Uani ? ? 1.00000 ? ?
  H1a .198(3) .114(2) .775(3) .034(6) Uiso ? ? 1.00000 ? ?
  H1b .201(2) .188(2) .625(3) .025(5) Uiso ? ? 1.00000 ? ?
  H2a .461(3) .076(2) .818(3) .036(6) Uiso ? ? 1.00000 ? ?
  H2b .391(3) .065(2) .593(3) .029(5) Uiso ? ? 1.00000 ? ?
  H3a .327(3) -.122(2) .824(3) .039(6) Uiso ? ? 1.00000 ? ?
  H3b .447(3) -.149(2) .728(3) .042(7) Uiso ? ? 1.00000 ? ?
  H4a .147(2) -.218(2) .567(3) .028(5) Uiso ? ? 1.00000 ? ?
  H4b .203(3) -.141(2) .449(3) .039(6) Uiso ? ? 1.00000 ? ?
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
  Cu .01888(16) .01545(16) .01644(16) -.00023(10) .00759(12) -.00063(9)
  N1 .0243(8) .0202(7) .0183(7) -.0025(5) .0100(6) -.0010(5)
  C2 .0210(9) .0288(10) .0348(10) -.0035(7) .0083(8) -.0017(8)
  C3 .0239(10) .0269(10) .0348(11) .0052(7) .0044(8) .0047(8)
  N4 .0257(8) .0184(7) .0225(8) .0020(6) .0100(6) .0029(5)
  S1 .0210(2) .0166(2) .0156(2) -.00119(14) .00918(16) -.00099(13)
  O1 .0304(7) .0198(6) .0196(6) .0004(5) .0143(5) -.0031(4)
  O2 .0276(7) .0193(6) .0231(6) .0039(5) .0106(5) .0015(4)
  O3 .0290(7) .0221(6) .0228(6) -.0075(5) .0146(6) -.0020(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu N1 . . 2.0100(13) yes
  Cu N4 . . 2.0122(16) yes
  Cu O1 . . 2.5744(15) yes
  Cu N1 . '3 556' 2.0100(13) ?
  Cu N4 . '3 556' 2.0122(16) ?
  Cu O1 . '3 556' 2.5744(15) ?
  N1 C2 . . 1.476(3) ?
  N1 H1a . . .85(3) ?
  N1 H1b . . .90(2) ?
  C2 C3 . . 1.511(3) ?
  C2 H2a . . .97(2) ?
  C2 H2b . . 1.03(3) ?
  C3 N4 . . 1.481(2) ?
  C3 H3a . . .95(3) ?
  C3 H3b . . .98(3) ?
  N4 H4a . . .88(2) ?
  N4 H4b . . .92(3) ?
  S1 O1 . . 1.4573(16) ?
  S1 O2 . . 1.4536(12) ?
  S1 O3 . . 1.4569(16) ?
  S1 S1 . 3 2.1378(5) ?