#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202475.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_2202475
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m762
_journal_page_last  m764
_publ_section_title
;
Poly[[1,4-bis-(3-aminopropyl)piperazinium]
[[dioxouranium(VI)]-di-\m~2~,\m~3~-sulfato]]
;
loop_
_publ_author_name
  'Doran, Michael B.'
  'Norquist, Alexander J.'
  'O'Hare, Dermot'
_chemical_formula_moiety  'C10 H28 N4 4+, O20 S4 U2 4-'
_chemical_formula_sum  'C10 H28 N4 O20 S4 U2'
_chemical_formula_iupac  '(C10 H28 N4) [(U O2)2 (S O4)4]'
_chemical_formula_weight  1128.66
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P b c a '
_symmetry_space_group_name_hall  '-P 2ac 2ab'
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'
  'x,-y+1/2,z+1/2'
  '-x,y+1/2,-z+1/2'
  '-x+1/2,-y,z+1/2'
  'x+1/2,y,-z+1/2'
_cell_length_a  9.5831(2)
_cell_length_b  15.6060(3)
_cell_length_c  18.1212(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2710.10(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  2.766
_diffrn_ambient_temperature  150
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_occupancy
_atom_site_type_symbol
  U1 0.424986(19) 0.299415(12) 0.367361(11) 0.0085 Uani 1.0000 U
  S1 0.72400(14) 0.29915(9) 0.48612(7) 0.0118 Uani 1.0000 S
  S2 0.19710(14) 0.35864(9) 0.25902(8) 0.0132 Uani 1.0000 S
  O1 0.3995(4) 0.1910(3) 0.3403(2) 0.0161 Uani 1.0000 O
  O2 0.4491(4) 0.4065(3) 0.3958(2) 0.0164 Uani 1.0000 O
  O7 0.1180(4) 0.2944(3) 0.2150(2) 0.0179 Uani 1.0000 O
  O5 0.1814(4) 0.3351(3) 0.3387(2) 0.0165 Uani 1.0000 O
  O6 0.3492(4) 0.3461(3) 0.2443(2) 0.0184 Uani 1.0000 O
  O4 0.7976(4) 0.2285(3) 0.5256(2) 0.0144 Uani 1.0000 O
  O8 0.6717(5) 0.3626(3) 0.5373(3) 0.0251 Uani 1.0000 O
  O3 0.6070(4) 0.2557(3) 0.4455(2) 0.0175 Uani 1.0000 O
  O10 0.1505(5) 0.4444(3) 0.2440(3) 0.0226 Uani 1.0000 O
  O9 0.8211(5) 0.3371(3) 0.4329(2) 0.0213 Uani 1.0000 O
  N1 0.1061(5) 0.0081(3) 0.0580(3) 0.0139 Uani 1.0000 N
  N2 0.4778(6) 0.1971(4) 0.1484(3) 0.0265 Uani 1.0000 N
  C1 -0.0466(6) 0.0009(4) 0.0752(3) 0.0178 Uani 1.0000 C
  C4 0.3283(7) 0.0774(5) 0.1049(4) 0.0245 Uani 1.0000 C
  C3 0.1775(7) 0.0561(4) 0.1193(4) 0.0198 Uani 1.0000 C
  C2 0.1246(7) 0.0489(4) -0.0164(4) 0.0190 Uani 1.0000 C
  C5 0.3834(11) 0.1284(7) 0.1704(5) 0.0533 Uani 1.0000 C
  H2 -0.0580 -0.0290 0.1236 0.0215 Uiso 1.0000 H
  H3 -0.0870 0.0599 0.0786 0.0215 Uiso 1.0000 H
  H9 0.3831 0.0233 0.0989 0.0291 Uiso 1.0000 H
  H8 0.3360 0.1126 0.0590 0.0291 Uiso 1.0000 H
  H7 0.1727 0.0204 0.1650 0.0239 Uiso 1.0000 H
  H6 0.1258 0.1110 0.1274 0.0239 Uiso 1.0000 H
  H4 0.2262 0.0499 -0.0291 0.0242 Uiso 1.0000 H
  H5 0.0880 0.1089 -0.0147 0.0242 Uiso 1.0000 H
  H11 0.4354 0.0884 0.2036 0.0652 Uiso 1.0000 H
  H10 0.3029 0.1539 0.1978 0.0652 Uiso 1.0000 H
  H14 0.5115 0.2281 0.1932 0.0322 Uiso 1.0000 H
  H13 0.5594 0.1725 0.1213 0.0322 Uiso 1.0000 H
  H12 0.4269 0.2379 0.1155 0.0322 Uiso 1.0000 H
  H1 0.1506 -0.0497 0.0553 0.0166 Uiso 1.0000 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
  U1 0.00680(10)
  0.01131(11) 0.00750(10)
  -0.00065(8) 0.00020(8) 0.00045(8)
  S1 0.0108(6) 0.0126(6) 0.0121(6) -0.0001(6) -0.0031(5) 0.0009(5)
  S2 0.0094(7) 0.0165(7) 0.0137(7) -0.0015(5) -0.0017(5) 0.0025(5)
  O1 0.017(2) 0.016(2) 0.0151(19) -0.0030(17) 0.0025(16) -0.0014(17)
  O2 0.016(2) 0.0152(19) 0.0178(19) -0.0031(17) 0.0013(17) 0.0005(18)
  O7 0.0108(18) 0.022(2) 0.021(2) -0.0008(18) -0.0041(16) -0.0052(19)
  O5 0.013(2) 0.025(2) 0.0108(18) -0.0025(18) 0.0013(16) 0.0038(18)
  O6 0.009(2) 0.032(2) 0.014(2) -0.0014(19) 0.0001(17) 0.003(2)
  O4 0.015(2) 0.016(2) 0.0123(18) 0.0014(17) -0.0038(16) 0.0015(16)
  O8 0.024(3) 0.024(2) 0.027(3) 0.009(2) -0.003(2) -0.007(2)
  O3 0.013(2) 0.021(2) 0.018(2) 0.0006(18) -0.0095(16) 0.0028(18)
  O10 0.021(2) 0.021(2) 0.025(2) -0.0002(19) -0.002(2) 0.005(2)
  O9 0.024(2) 0.020(2) 0.019(2) -0.006(2) 0.0018(19) 0.0055(19)
  N1 0.013(3) 0.010(2) 0.018(2) -0.0031(19) -0.0004(19) -0.0014(19)
  N2 0.028(3) 0.024(3) 0.027(3) -0.010(3) -0.002(2) 0.000(3)
  C1 0.014(3) 0.020(3) 0.019(3) -0.001(2) 0.007(2) -0.003(2)
  C4 0.023(3) 0.028(4) 0.023(3) -0.010(3) -0.006(3) 0.003(3)
  C3 0.017(3) 0.018(3) 0.024(3) 0.003(2) -0.006(2) -0.005(3)
  C2 0.016(3) 0.018(3) 0.023(3) -0.002(2) 0.000(3)  0.000(3)
  C5 0.066(6) 0.062(6) 0.032(4) -0.052(5) -0.007(4) 0.002(4)
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
  U1 O1 . . 1.778(4) yes
  U1 O2 . . 1.764(4) yes
  U1 O3 . . 2.348(4) yes
  U1 O4 . 4_456 2.332(4) yes
  U1 O5 . . 2.455(4) yes
  U1 O6 . . 2.456(4) yes
  U1 O7 . 8_555 2.378(4) yes
  S1 O3 . . 1.502(4) yes
  S1 O4 . . 1.492(4) yes
  S1 O8 . . 1.447(5) yes
  S1 O9 . . 1.465(5) yes
  S2 O5 . . 1.497(4) yes
  S2 O6 . . 1.494(4) yes
  S2 O7 . . 1.489(4) yes
  S2 O10 . . 1.437(5) yes
  N1 C1 . . 1.500(7) yes
  N1 C2 . . 1.503(8) yes
  N1 C3 . . 1.504(8) yes
  N1 H1 . . 1.00 no
  N2 C5 . . 1.458(9) yes
  N2 H12 . . 1.00 no
  N2 H13 . . 1.00 no
  N2 H14 . . 1.00 no
  C1 C2 . 2_555 1.516(9) yes
  C1 H2 . . 1.00 no
  C1 H3 . . 1.00 no
  C2 H4 . . 1.00 no
  C2 H5 . . 1.00 no
  C3 H6 . . 1.00 no
  C3 H7 . . 1.00 no
  C4 C3 . . 1.506(9) yes
  C4 C5 . . 1.520(10)
  yes
  C4 H8 . . 1.00 no
  C4 H9 . . 1.00 no
  C5 H10 . . 1.00 no
  C5 H11 . . 1.00 no