#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013712.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_2013712
_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  'C6 H24 Cu1 N4 O2 2+, O6 S2 2-'
_chemical_formula_sum            'C6 H24 Cu N4 O8 S2'
_[local]_cod_chemical_formula_sum_orig 'C6 H24 Cu1 N4 O8 S2'
_chemical_formula_iupac  '[Cu (C3 H10 N2)2 (H2 O1)2] (S2 O6)'
_chemical_formula_weight  407.96
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_space_group_name_Hall  -p_2_2n
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,-y,+z
  1/2+x,1/2-y,1/2-z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  +x,+y,-z
  1/2-x,1/2+y,1/2+z
  1/2+x,1/2-y,1/2+z
_cell_length_a  15.500(2)
_cell_length_b  7.0980(10)
_cell_length_c  7.2240(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  794.78(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.705
_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 1.00000 .50000 .0169(3) Uani ? ? 1.00000 ? ?
  O .0688(2) 1.3091(4) .50000 .0363(14) Uani ? ? 1.00000 ? ?
  N1 .08427(12) .9287(3) .2939(3) .0200(9) Uani ? ? 1.00000 ? ?
  C2 .17888(14) .9215(3) .3248(3) .0242(11) Uani ? ? 1.00000 ? ?
  C3 .2007(2) .8131(5) .50000 .0237(16) Uani ? ? 1.00000 ? ?
  S1 -.06388(5) .55611(10) .00000 .0160(3) Uani ? ? 1.00000 ? ?
  O1 -.10257(10) .4842(2) .1690(2) .0206(7) Uani ? ? 1.00000 ? ?
  O2 -.05117(14) .7598(3) .00000 .0200(10) Uani ? ? 1.00000 ? ?
  H1a .0691(17) .821(4) .255(4) .027(7) Uiso ? ? 1.00000 ? ?
  H1b .0740(17) 1.010(4) .209(4) .028(7) Uiso ? ? 1.00000 ? ?
  H2a .1997(15) 1.055(4) .333(4) .015(6) Uiso ? ? 1.00000 ? ?
  H2b .2068(16) .864(4) .219(4) .023(7) Uiso ? ? 1.00000 ? ?
  H3a .261(3) .789(5) .50000 .022(9) Uiso ? ? 1.00000 ? ?
  H3b .173(2) .690(5) .50000 .019(9) Uiso ? ? 1.00000 ? ?
  H .083(2) 1.376(5) .419(5) .059(11) 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 .0237(3) .0151(3) .0118(2) .00060(18) .00000 .00000
  O .073(2) .0180(12) .0180(12) -.0134(12) .00000 .00000
  N1 .0282(10) .0164(8) .0155(9) -.0006(7)  .0000(7) -.0005(7)
  C2 .0252(11) .0260(11) .0214(10) -.0031(9) .0046(9) .0012(9)
  C3 .0230(15) .0249(16) .0231(15) -.0001(12) .00000 .00000
  S1 .0223(4) .0137(3) .0119(3) -.0001(3) .00000 .00000
  O1 .0270(8) .0199(7) .0150(7) -.0012(6) .0040(6) .0030(6)
  O2 .0295(11) .0118(10) .0186(10) .0003(8) .00000 .00000
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 O . . 2.439(3) yes
  Cu N1 . . 2.0443(18) yes
  Cu O . '2 575' 2.439(3) ?
  Cu N1 . '2 575' 2.0443(18) ?
  Cu N1 . '5 576' 2.0443(18) ?
  Cu N1 . '6 556' 2.0443(18) ?
  O H . . .79(3) ?
  O H . '6 556' .79(3) ?
  N1 C2 . . 1.484(3) ?
  N1 H1a . . .85(3) ?
  N1 H1b . . .86(3) ?
  C2 C3 . . 1.520(3) ?
  C2 H2a . . 1.00(2) ?
  C2 H2b . . .97(3) ?
  C3 H3a . . .95(4) ?
  C3 H3b . . .97(4) ?
  S1 O1 . . 1.4530(16) ?
  S1 O2 . . 1.459(2) ?
  S1 S1 . '2 565' 2.1346(11) ?
  S1 O1 . 6 1.4530(16) ?
_cod_database_code 2013712