#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202425.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_2202425
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m765
_journal_page_last  m767
_publ_section_title
;
catena-Poly[cyclohexane-1,4-diammonium [[dioxo(sulfato-
\k^2^O,O')uranium(VI)]-\m-sulfato] dihydrate]
;
loop_
_publ_author_name
  'Doran, Michael B.'
  'Norquist, Alexander J.'
  'O'Hare, Dermot'
_chemical_formula_moiety  'C6 H16 N2 2+, O10 S2 U1 2-, 2H2 O'
_chemical_formula_sum            'C6 H20 N2 O12 S2 U'
_[local]_cod_chemical_formula_sum_orig 'C6 H20 N2 O12 S2 U1'
_chemical_formula_iupac  '(C6 H16 N2) [U O2 (S O4)2], 2H2 O'
_chemical_formula_weight  614.39
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  6.78130(10)
_cell_length_b  10.0636(2)
_cell_length_c  12.9753(3)
_cell_angle_alpha  76.7537(7)
_cell_angle_beta  75.6074(7)
_cell_angle_gamma  74.3971(13)
_cell_volume  813.50(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  2.508
_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 0.23167(2) 0.667358(14) -0.165208(11) 0.0078 Uani 1.0000 U
  S1 -0.25911(13) 0.54458(9) -0.09811(7) 0.0111 Uani 1.0000 S
  S2 0.25331(14) 0.90528(9) -0.36488(7) 0.0135 Uani 1.0000 S
  O9 0.3559(5) 0.8790(4) -0.4724(2) 0.0247 Uani 1.0000 O
  O1 0.0897(4) 0.7874(3) -0.0788(2) 0.0165 Uani 1.0000 O
  O2 0.3693(4) 0.5469(3) -0.2532(2) 0.0148 Uani 1.0000 O
  O5 -0.0747(4) 0.5985(3) -0.1635(2) 0.0162 Uani 1.0000 O
  O10 0.1602(5) 1.0536(3) -0.3631(3) 0.0217 Uani 1.0000 O
  O7 0.4009(4) 0.8468(3) -0.2883(2) 0.0169 Uani 1.0000 O
  O6 0.0863(4) 0.8228(3) -0.3166(2) 0.0181 Uani 1.0000 O
  N1 0.1853(5) 0.2402(4) 0.4222(3) 0.0180 Uani 1.0000 N
  O8 -0.2639(4) 0.4160(3) -0.1297(2) 0.0174 Uani 1.0000 O
  O4 0.2467(4) 0.4785(3) -0.0179(2) 0.0148 Uani 1.0000 O
  O3 0.5512(4) 0.6548(3) -0.1145(2) 0.0159 Uani 1.0000 O
  N2 0.4591(6) 0.2429(4) -0.1654(3) 0.0202 Uani 1.0000 N
  C5 0.3385(6) 0.0279(4) -0.0659(3) 0.0173 Uani 1.0000 C
  C1 0.0918(6) 0.3915(4) 0.4335(3) 0.0158 Uani 1.0000 C
  C6 0.6671(6) 0.0754(4) -0.0409(3) 0.0189 Uani 1.0000 C
  C4 0.4472(6) 0.1393(4) -0.0611(3) 0.0153 Uani 1.0000 C
  C3 0.2290(6) 0.4443(4) 0.4847(3) 0.0179 Uani 1.0000 C
  C2 -0.1289(6) 0.4034(4) 0.5006(3) 0.0192 Uani 1.0000 C
  O11 0.1043(5) 0.2817(3) -0.2505(3) 0.0245 Uani 1.0000 O
  O12 0.2903(5) 0.9040(4) -0.6784(3) 0.0333 Uani 1.0000 O
  H17 0.4188 -0.0234 -0.1270 0.0217 Uiso 1.0000 H
  H18 0.1935 0.0719 -0.0781 0.0217 Uiso 1.0000 H
  H8 0.0829 0.4523 0.3609 0.0182 Uiso 1.0000 H
  H20 0.7356 0.1512 -0.0388 0.0227 Uiso 1.0000 H
  H19 0.7515 0.0241 -0.1014 0.0227 Uiso 1.0000 H
  H16 0.3629 0.1878 0.0008 0.0170 Uiso 1.0000 H
  H11 0.2445 0.3844 0.5568 0.0220 Uiso 1.0000 H
  H12 0.3717 0.4391 0.4368 0.0220 Uiso 1.0000 H
  H10 -0.1232 0.3429 0.5735 0.0232 Uiso 1.0000 H
  H9 -0.2154 0.3702 0.4637 0.0232 Uiso 1.0000 H
  H6 0.3308 0.2309 0.3780 0.0218 Uiso 1.0000 H
  H5 0.1904 0.1813 0.4956 0.0218 Uiso 1.0000 H
  H7 0.0985 0.2067 0.3859 0.0218 Uiso 1.0000 H
  H14 0.3151 0.2865 -0.1799 0.0237 Uiso 1.0000 H
  H15 0.5259 0.3182 -0.1606 0.0237 Uiso 1.0000 H
  H13 0.5444 0.1937 -0.2264 0.0237 Uiso 1.0000 H
  H2 0.1336 0.1940 -0.2808 0.0292 Uiso 1.0000 H
  H1 -0.0423 0.2999 -0.2081 0.0292 Uiso 1.0000 H
  H3 0.1379 0.9318 -0.6794 0.0389 Uiso 1.0000 H
  H4 0.3110 0.8685 -0.6025 0.0389 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 0.00624(8) 0.00908(8) 0.00811(8) -0.00227(4) -0.00245(4) -0.00009(4)
  S1 0.0087(4) 0.0130(4) 0.0119(4) -0.0040(3) -0.0033(3) 0.0003(3)
  S2 0.0152(4) 0.0124(4) 0.0128(4) -0.0040(3) -0.0048(3) 0.0014(3)
  O9 0.0295(16) 0.0301(17) 0.0153(14) -0.0085(13) -0.0032(12) -0.0044(12)
  O1 0.0179(13) 0.0161(13) 0.0164(13) -0.0020(10)
  -0.0052(11) -0.0045(11)
  O2 0.0159(13) 0.0140(13) 0.0138(12) -0.0040(10)
  -0.0020(10)
  -0.0020(10)
  O5 0.0141(13) 0.0232(14) 0.0134(12) -0.0101(11) -0.0040(10)
  0.0011(11)
  O10 0.0246(15) 0.0151(14) 0.0246(15) -0.0033(11) -0.0090(12) 0.0011(11)
  O7 0.0165(13) 0.0182(14) 0.0175(13) -0.0068(11) -0.0070(11) 0.0016(11)
  O6 0.0178(13) 0.0162(13) 0.0215(14) -0.0075(11) -0.0084(11) 0.0038(11)
  N1 0.0192(16) 0.0160(16) 0.0192(16) -0.0035(13) -0.0048(13) -0.0035(13)
  O8 0.0155(13) 0.0155(13) 0.0229(14) -0.0050(10)
  -0.0046(11) -0.0044(11)
  O4 0.0154(13) 0.0172(13) 0.0111(12) -0.0040(10)
  -0.0050(10)
  0.0020(10)
  O3 0.0142(13) 0.0134(13) 0.0189(13) 0.0000(10)
  -0.0060(10)
  -0.0010(10)
  N2 0.0222(17) 0.0143(16) 0.0231(18) -0.0044(13) -0.0063(14) 0.0006(13)
  C5 0.0175(18) 0.0159(18) 0.0227(19) -0.0059(14) -0.0085(15) -0.0040(15)
  C1 0.0144(17) 0.0150(17) 0.0180(18) -0.0025(14) -0.0045(14) -0.0027(14)
  C6 0.0198(19) 0.0163(18) 0.0222(19) -0.0068(15) -0.0069(15) -0.0001(15)
  C4 0.0178(18) 0.0093(16) 0.0169(18) -0.0011(13) -0.0024(14) -0.0021(13)
  C3 0.0126(17) 0.0194(19) 0.0227(19) -0.0025(14) -0.0042(14) -0.0062(15)
  C2 0.0182(19) 0.0200(19) 0.0212(19) -0.0080(15) -0.0020(15) -0.0049(15)
  O11 0.0214(15) 0.0252(16) 0.0263(16) -0.0022(12) -0.0044(12) -0.0073(13)
  O12 0.0248(17) 0.051(2) 0.0213(16) -0.0002(15) -0.0058(13) -0.0087(15)
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 . . 1.761(3) yes
  U1 O2 . . 1.771(3) yes
  U1 O3 . . 2.381(3) yes
  U1 O4 . . 2.367(3) yes
  U1 O5 . . 2.354(3) yes
  U1 O6 . . 2.450(3) yes
  U1 O7 . . 2.451(3) yes
  S1 O3 . 1_455 1.480(3) yes
  S1 O4 . 2_565 1.489(3) yes
  S1 O5 . . 1.485(3) yes
  S1 O8 . . 1.454(3) yes
  S2 O6 . . 1.510(3) yes
  S2 O7 . . 1.498(3) yes
  S2 O9 . . 1.445(3) yes
  S2 O10 . . 1.459(3) yes
  N1 C1 . . 1.510(5) no
  N2 C4 . . 1.506(5) no
  C1 C2 . . 1.522(5) no
  C1 C3 . . 1.524(5) no
  C2 C3 2_566 . 1.536(6) no
  C4 C5 . . 1.517(5) no
  C4 C6 . . 1.519(5) no
  C5 C6 . 2_655 1.529(6) no
  O11 H1 . . 1.000 no
  O11 H2 . . 1.000 no
  O12 H3 . . 0.998 no
  O12 H4 . . 0.999 no
  N1 H5 . . 1.003 no
  N1 H6 . . 1.002 no
  N1 H7 . . 1.000 no
  N2 H13 . . 1.002 no
  N2 H14 . . 1.002 no
  N2 H15 . . 1.002 no
  C1 H8 . . 1.004 no
  C2 H9 . . 1.001 no
  C2 H10 . . 1.004 no
  C3 H11 . . 1.003 no
  C3 H12 . . 1.007 no
  C4 H16 . . 1.005 no
  C5 H17 . . 1.007 no
  C5 H18 . . 1.000 no
  C6 H19 . . 1.007 no
  C6 H20 . . 1.002 no
_cod_database_code 2202425