#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012561.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_2012561
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m139
_journal_page_last  m140
_publ_section_title
;
[Heptakis(dimethylsulfoxide)chlorouranium(IV)]trichloride
;
loop_
_publ_author_name
  'Warren J. Oldham'
  'Brian L. Scott'
  'Kent D. Abney'
  'Wayne H. Smith'
  'David A. Costa'
_chemical_formula_sum  'C14 H42 Cl4 O7 S7 U'
_chemical_formula_weight  926.73
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.6350(5)
_cell_length_b  22.0785(11)
_cell_length_c  15.5217(8)
_cell_angle_alpha  90.00
_cell_angle_beta  91.8180(10)
_cell_angle_gamma  90.00
_cell_volume  3300.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.865
_diffrn_ambient_temperature  203(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
  U1  .251474(11)  .094426(5)  .306477(7)  .01380(5) Uani d . 1 . . U
  Cl1  -.02784(9)  .08572(4)  .32422(6)  .0294(2) Uani d . 1 . . Cl
  Cl2  .74604(9)  -.13717(4)  .20007(6)  .0302(2) Uani d . 1 . . Cl
  Cl3  .74530(11)  .11411(6)  .03553(8)  .0513(3) Uani d . 1 . . Cl
  Cl4  .27258(10)  .30736(4)  .10469(6)  .0296(2) Uani d . 1 . . Cl
  S1  .10841(11)  .14202(5)  .50174(6)  .0324(2) Uani d . 1 . . S
  S2  .33331(9)  -.05097(4)  .39659(5)  .01960(17) Uani d . 1 . . S
  S3  .04666(8)  -.03228(4)  .21876(5)  .01841(17) Uani d . 1 . . S
  S4  .22887(9)  .11681(4)  .07626(5)  .02119(18) Uani d . 1 . . S
  S5  .04602(9)  .23303(4)  .32579(5)  .02053(17) Uani d . 1 . . S
  S6  .50715(8)  .00256(4)  .21322(5)  .01800(17) Uani d . 1 . . S
  S7  .50628(9)  .21278(4)  .34974(6)  .02238(18) Uani d . 1 . . S
  O1  .2185(3)  .10328(11)  .45801(15)  .0272(6) Uani d . 1 . . O
  O2  .3741(2)  .01616(10)  .38328(14)  .0195(5) Uani d . 1 . . O
  O3  .1800(2)  .00509(10)  .23549(15)  .0223(5) Uani d . 1 . . O
  O4  .2096(2)  .13536(10)  .17084(14)  .0224(5) Uani d . 1 . . O
  O5  .1823(2)  .19681(10)  .32540(15)  .0211(5) Uani d . 1 . . O
  O6  .4283(2)  .06314(11)  .21238(15)  .0226(5) Uani d . 1 . . O
  O7  .4506(2)  .14771(11)  .35074(16)  .0258(6) Uani d . 1 . . O
  C1  .0702(5)  .0995(2)  .5952(3)  .0457(12) Uani d . 1 . . C
  H1A  .0170  .0643  .5788  .069 Uiso calc R 1 . . H
  H1B  .0178  .1240  .6335  .069 Uiso calc R 1 . . H
  H1C  .1553  .0870  .6238  .069 Uiso calc R 1 . . H
  C2  .2028(6)  .2024(2)  .5511(3)  .0559(14) Uani d . 1 . . C
  H2A  .2320  .2301  .5076  .084 Uiso calc R 1 . . H
  H2B  .2828  .1865  .5818  .084 Uiso calc R 1 . . H
  H2C  .1447  .2232  .5906  .084 Uiso calc R 1 . . H
  C3  .4959(4)  -.08977(16)  .4094(3)  .0311(9) Uani d . 1 . . C
  H3A  .5388  -.0927  .3545  .047 Uiso calc R 1 . . H
  H3B  .4805  -.1297  .4316  .047 Uiso calc R 1 . . H
  H3C  .5558  -.0677  .4488  .047 Uiso calc R 1 . . H
  C4  .2823(5)  -.05308(18)  .5062(2)  .0369(10) Uani d . 1 . . C
  H4A  .1939  -.0335  .5109  .055 Uiso calc R 1 . . H
  H4B  .3504  -.0324  .5418  .055 Uiso calc R 1 . . H
  H4C  .2753  -.0944  .5246  .055 Uiso calc R 1 . . H
  C5  -.0156(4)  -.00878(17)  .1154(2)  .0288(8) Uani d . 1 . . C
  H5A  -.0559  .0308  .1194  .043 Uiso calc R 1 . . H
  H5B  -.0846  -.0369  .0941  .043 Uiso calc R 1 . . H
  H5C  .0601  -.0076  .0766  .043 Uiso calc R 1 . . H
  C6  .1122(4)  -.10442(14)  .1908(2)  .0260(8) Uani d . 1 . . C
  H6A  .1511  -.1238  .2414  .039 Uiso calc R 1 . . H
  H6B  .1828  -.0997  .1491  .039 Uiso calc R 1 . . H
  H6C  .0381  -.1288  .1668  .039 Uiso calc R 1 . . H
  C7  .1021(4)  .16077(17)  .0189(2)  .0293(8) Uani d . 1 . . C
  H7A  .0112  .1454  .0299  .044 Uiso calc R 1 . . H
  H7B  .1182  .1585  -.0418  .044 Uiso calc R 1 . . H
  H7C  .1084  .2022  .0375  .044 Uiso calc R 1 . . H
  C8  .3793(4)  .15535(17)  .0433(2)  .0256(8) Uani d . 1 . . C
  H8A  .4602  .1367  .0695  .038 Uiso calc R 1 . . H
  H8B  .3747  .1970  .0608  .038 Uiso calc R 1 . . H
  H8C  .3845  .1532  -.0183  .038 Uiso calc R 1 . . H
  C9  -.0231(4)  .23357(17)  .2178(2)  .0275(8) Uani d . 1 . . C
  H9A  -.0615  .1945  .2040  .041 Uiso calc R 1 . . H
  H9B  .0496  .2427  .1789  .041 Uiso calc R 1 . . H
  H9C  -.0946  .2638  .2123  .041 Uiso calc R 1 . . H
  C10  .1053(4)  .30907(16)  .3299(3)  .0327(9) Uani d . 1 . . C
  H10A  .1470  .3172  .3857  .049 Uiso calc R 1 . . H
  H10B  .0283  .3360  .3196  .049 Uiso calc R 1 . . H
  H10C  .1728  .3152  .2865  .049 Uiso calc R 1 . . H
  C11  .6796(4)  .02402(18)  .2417(2)  .0300(9) Uani d . 1 . . C
  H11A  .6853  .0352  .3015  .045 Uiso calc R 1 . . H
  H11B  .7062  .0579  .2071  .045 Uiso calc R 1 . . H
  H11C  .7410  -.0094  .2319  .045 Uiso calc R 1 . . H
  C12  .5275(4)  -.01520(18)  .1030(2)  .0326(9) Uani d . 1 . . C
  H12A  .4399  -.0278  .0779  .049 Uiso calc R 1 . . H
  H12B  .5938  -.0474  .0982  .049 Uiso calc R 1 . . H
  H12C  .5599  .0199  .0732  .049 Uiso calc R 1 . . H
  C13  .6853(3)  .20532(17)  .3774(2)  .0272(8) Uani d . 1 . . C
  H13A  .6963  .1953  .4374  .041 Uiso calc R 1 . . H
  H13B  .7318  .2429  .3665  .041 Uiso calc R 1 . . H
  H13C  .7248  .1738  .3433  .041 Uiso calc R 1 . . H
  C14  .5210(5)  .23090(19)  .2391(2)  .0403(11) Uani d . 1 . . C
  H14A  .4300  .2366  .2134  .060 Uiso calc R 1 . . H
  H14B  .5669  .1984  .2104  .060 Uiso calc R 1 . . H
  H14C  .5739  .2675  .2337  .060 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
  U1  .01258(7)  .01499(7)  .01387(7)  -.00035(4)  .00107(5)  .00115(5)
  Cl1  .0159(4)  .0289(5)  .0438(5)  -.0047(3)  .0069(4)  -.0134(4)
  Cl2  .0290(5)  .0259(4)  .0356(5)  -.0007(4)  .0000(4)  -.0006(4)
  Cl3  .0252(5)  .0670(8)  .0618(7)  -.0013(5)  .0023(5)  .0328(6)
  Cl4  .0391(5)  .0212(4)  .0283(4)  .0026(4)  -.0042(4)  .0011(4)
  S1  .0380(6)  .0441(6)  .0151(4)  .0209(5)  .0010(4)  -.0022(4)
  S2  .0228(4)  .0159(4)  .0199(4)  .0004(3)  -.0028(3)  .0021(3)
  S3  .0183(4)  .0176(4)  .0193(4)  -.0003(3)  -.0005(3)  -.0022(3)
  S4  .0271(5)  .0185(4)  .0181(4)  .0000(3)  .0029(3)  .0017(3)
  S5  .0183(4)  .0181(4)  .0253(4)  .0014(3)  .0028(3)  .0002(3)
  S6  .0171(4)  .0201(4)  .0169(4)  .0016(3)  .0024(3)  .0002(3)
  S7  .0191(4)  .0184(4)  .0295(4)  -.0007(3)  -.0022(4)  -.0028(3)
  O1  .0307(15)  .0348(15)  .0163(12)  .0111(11)  .0050(11)  -.0011(10)
  O2  .0240(13)  .0139(11)  .0206(11)  -.0024(9)  .0001(10)  .0043(9)
  O3  .0156(12)  .0228(12)  .0281(13)  -.0027(10)  -.0022(10)  -.0073(10)
  O4  .0246(13)  .0256(13)  .0173(11)  .0071(10)  .0030(10)  .0038(10)
  O5  .0185(12)  .0180(12)  .0266(12)  .0026(9)  -.0010(10)  -.0017(10)
  O6  .0167(12)  .0237(13)  .0280(13)  .0044(10)  .0083(10)  .0054(10)
  O7  .0169(13)  .0222(13)  .0381(14)  -.0055(10)  -.0014(11)  .0014(11)
  C1  .040(3)  .069(3)  .029(2)  .015(2)  .0163(19)  .009(2)
  C2  .083(4)  .045(3)  .040(3)  .014(3)  .002(3)  -.016(2)
  C3  .028(2)  .0223(19)  .043(2)  .0042(15)  -.0004(18)  .0078(17)
  C4  .054(3)  .029(2)  .029(2)  -.0047(19)  .0175(19)  .0035(16)
  C5  .027(2)  .032(2)  .0260(18)  -.0014(16)  -.0100(16)  .0048(16)
  C6  .030(2)  .0165(17)  .031(2)  .0029(14)  -.0023(16)  -.0033(14)
  C7  .031(2)  .033(2)  .0239(18)  -.0033(16)  -.0045(16)  .0030(16)
  C8  .0234(19)  .032(2)  .0215(17)  .0003(15)  .0069(15)  .0004(15)
  C9  .0247(19)  .029(2)  .0284(19)  .0091(15)  -.0023(16)  .0026(15)
  C10  .033(2)  .0167(18)  .049(2)  .0018(15)  .0007(19)  -.0056(17)
  C11  .0175(18)  .040(2)  .033(2)  .0015(16)  -.0023(16)  .0002(17)
  C12  .042(2)  .035(2)  .0207(18)  .0015(18)  .0006(17)  -.0079(16)
  C13  .0180(18)  .031(2)  .0321(19)  -.0044(15)  -.0075(15)  .0053(16)
  C14  .050(3)  .038(2)  .031(2)  -.014(2)  -.017(2)  .0144(18)
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
  U1 O4 . 2.315(2) y
  U1 O7 . 2.336(2) y
  U1 O3 . 2.352(2) y
  U1 O5 . 2.378(2) y
  U1 O6 . 2.381(2) y
  U1 O2 . 2.390(2) y
  U1 O1 . 2.391(2) y
  U1 Cl1 . 2.7207(9) y
  S1 O1 . 1.537(3) ?
  S1 C1 . 1.777(4) ?
  S1 C2 . 1.773(5) ?
  S2 O2 . 1.549(2) ?
  S2 C3 . 1.791(4) ?
  S2 C4 . 1.786(4) ?
  S3 O3 . 1.542(2) ?
  S3 C5 . 1.773(3) ?
  S3 C6 . 1.772(3) ?
  S4 O4 . 1.541(2) ?
  S4 C8 . 1.770(4) ?
  S4 C7 . 1.777(4) ?
  S5 O5 . 1.538(2) ?
  S5 C10 . 1.774(4) ?
  S5 C9 . 1.784(3) ?
  S6 O6 . 1.538(2) ?
  S6 C12 . 1.772(3) ?
  S6 C11 . 1.771(3) ?
  S7 O7 . 1.533(2) ?
  S7 C13 . 1.772(3) ?
  S7 C14 . 1.773(4) ?