#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012781.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_2012781
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m368
_journal_page_last  m370
_publ_section_title
;
(Dibenzylsulfoxido-\kO)bis(1,3-diphenylpropane-1,3-dionato-
\k^2^O,O')dioxouranium(VI)
;
loop_
_publ_author_name
  'Fun, Hoong-Kun'
  'Kannan, S.'
  'Usman, Anwar'
  'Razak, Ibrahim Abdul'
  'Chantrapromma, Suchada'
_chemical_formula_moiety  'C44 H36 O7 S U'
_chemical_formula_sum  'C44 H36 O7 S U'
_chemical_formula_iupac  '[U (C15 H11 O2)2 (C14 H14 O S) O2]'
_chemical_formula_weight  946.82
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  12.31780(10)
_cell_length_b  15.52810(10)
_cell_length_c  20.46170(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3913.75(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.607
_diffrn_ambient_temperature  183(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 0.37242(2) 0.429082(18) -0.016628(13) 0.01416(8) Uani d . 1 . . U
  S1 0.13073(19) 0.37490(12) 0.05943(9) 0.0178(4) Uani d . 1 . . S
  O1 0.2597(5) 0.4962(4) -0.0382(3) 0.0255(15) Uani d . 1 . . O
  O2 0.4814(5) 0.3591(4) 0.0066(3) 0.0234(14) Uani d . 1 . . O
  O3 0.4736(5) 0.5562(4) -0.0096(3) 0.0258(14) Uani d . 1 . . O
  O4 0.3673(5) 0.4807(4) 0.0913(3) 0.0231(12) Uani d . 1 . . O
  O5 0.3001(5) 0.3319(4) -0.0936(3) 0.0269(15) Uani d . 1 . . O
  O6 0.4637(6) 0.4472(5) -0.1154(3) 0.0375(19) Uani d . 1 . . O
  O7 0.2435(4) 0.3410(4) 0.0425(3) 0.0184(12) Uani d . 1 . . O
  C1 0.1487(5) 0.2229(4) -0.1436(2) 0.026(2) Uani d G 1 . . C
  H1 0.1640 0.2207 -0.0991 0.031 Uiso calc R 1 . . H
  C2 0.0590(5) 0.1794(4) -0.1683(3) 0.038(3) Uani d G 1 . . C
  H2 0.0143 0.1482 -0.1404 0.046 Uiso calc R 1 . . H
  C3 0.0362(4) 0.1826(4) -0.2348(3) 0.033(2) Uani d G 1 . . C
  H3 -0.0238 0.1535 -0.2514 0.039 Uiso calc R 1 . . H
  C4 0.1030(5) 0.2292(4) -0.2766(2) 0.044(3) Uani d G 1 . . C
  H4 0.0877 0.2314 -0.3210 0.053 Uiso calc R 1 . . H
  C5 0.1927(5) 0.2727(4) -0.2518(2) 0.0230(19) Uani d G 1 . . C
  H5 0.2375 0.3039 -0.2798 0.028 Uiso calc R 1 . . H
  C6 0.2156(4) 0.2695(3) -0.1854(3) 0.0140(16) Uani d G 1 . . C
  C7 0.3007(6) 0.3221(5) -0.1558(4) 0.0164(17) Uani d . 1 . . C
  C8 0.3774(9) 0.3580(5) -0.1955(4) 0.0268(19) Uani d . 1 . . C
  H8 0.3763 0.3424 -0.2394 0.032 Uiso calc R 1 . . H
  C9 0.4602(7) 0.4184(6) -0.1750(4) 0.0197(18) Uani d . 1 . . C
  C10 0.5455(4) 0.4557(4) -0.2209(3) 0.023(2) Uani d G 1 . . C
  C11 0.5379(5) 0.4442(5) -0.2882(3) 0.048(2) Uani d G 1 . . C
  H11 0.4790 0.4148 -0.3058 0.057 Uiso calc R 1 . . H
  C12 0.6182(6) 0.4768(5) -0.3290(2) 0.048(2) Uani d G 1 . . C
  H12 0.6131 0.4691 -0.3740 0.057 Uiso calc R 1 . . H
  C13 0.7062(5) 0.5208(5) -0.3026(3) 0.054(4) Uani d G 1 . . C
  H13 0.7599 0.5426 -0.3299 0.064 Uiso calc R 1 . . H
  C14 0.7138(4) 0.5322(4) -0.2354(4) 0.047(3) Uani d G 1 . . C
  H14 0.7726 0.5617 -0.2177 0.056 Uiso calc R 1 . . H
  C15 0.6335(5) 0.4997(4) -0.1945(2) 0.032(2) Uani d G 1 . . C
  H15 0.6386 0.5073 -0.1496 0.038 Uiso calc R 1 . . H
  C16 0.5828(7) 0.6955(5) -0.0592(3) 0.068(2) Uani d G 1 . . C
  H16 0.5464 0.6575 -0.0867 0.081 Uiso calc R 1 . . H
  C17 0.6447(8) 0.7618(5) -0.0855(3) 0.068(2) Uani d G 1 . . C
  H17 0.6498 0.7682 -0.1306 0.081 Uiso calc R 1 . . H
  C18 0.6990(7) 0.8187(5) -0.0444(4) 0.058(4) Uani d G 1 . . C
  H18 0.7404 0.8630 -0.0620 0.070 Uiso calc R 1 . . H
  C19 0.6913(7) 0.8092(5) 0.0230(3) 0.068(2) Uani d G 1 . . C
  H19 0.7277 0.8472 0.0505 0.081 Uiso calc R 1 . . H
  C20 0.6294(8) 0.7428(5) 0.0493(2) 0.0678(3) Uani d G 1 . . C
  H20 0.6243 0.7365 0.0944 0.081 Uiso calc R 1 . . H
  C21 0.5751(7) 0.6860(5) 0.0082(3) 0.068(2) Uani d G 1 . . C
  C22 0.5089(6) 0.6089(6) 0.0325(4) 0.0176(16) Uani d . 1 . . C
  C23 0.4930(8) 0.5974(5) 0.1000(4) 0.023(2) Uani d . 1 . . C
  H23 0.5280 0.6349 0.1285 0.027 Uiso calc R 1 . . H
  C24 0.4281(7) 0.5332(5) 0.1264(4) 0.0191(18) Uani d . 1 . . C
  C25 0.4162(4) 0.5231(4) 0.19876(19) 0.0204(19) Uani d G 1 . . C
  C26 0.5006(4) 0.5468(4) 0.2401(3) 0.024(2) Uani d G 1 . . C
  H26 0.5644 0.5694 0.2228 0.029 Uiso calc R 1 . . H
  C27 0.4898(4) 0.5367(4) 0.3073(2) 0.031(2) Uani d G 1 . . C
  H27 0.5463 0.5525 0.3349 0.037 Uiso calc R 1 . . H
  C28 0.3945(5) 0.5029(4) 0.3331(2) 0.046(3) Uani d G 1 . . C
  H28 0.3873 0.4961 0.3781 0.055 Uiso calc R 1 . . H
  C29 0.3101(4) 0.4792(4) 0.2918(3) 0.028(2) Uani d G 1 . . C
  H29 0.2464 0.4566 0.3091 0.034 Uiso calc R 1 . . H
  C30 0.3209(4) 0.4893(4) 0.2246(3) 0.025(2) Uani d G 1 . . C
  H30 0.2644 0.4735 0.1969 0.030 Uiso calc R 1 . . H
  C31 0.2081(5) 0.2365(4) 0.1874(3) 0.036(2) Uani d G 1 . . C
  H31 0.2445 0.2093 0.1533 0.044 Uiso calc R 1 . . H
  C32 0.2473(5) 0.2299(5) 0.2509(4) 0.061(4) Uani d G 1 . . C
  H32 0.3098 0.1983 0.2593 0.073 Uiso calc R 1 . . H
  C33 0.1930(7) 0.2707(6) 0.3018(3) 0.066(3) Uani d G 1 . . C
  H33 0.2192 0.2663 0.3443 0.079 Uiso calc R 1 . . H
  C34 0.0995(7) 0.3180(6) 0.2891(3) 0.066(3) Uani d G 1 . . C
  H34 0.0632 0.3453 0.3232 0.079 Uiso calc R 1 . . H
  C35 0.0604(5) 0.3246(5) 0.2256(3) 0.0657(16) Uani d G 1 . . C
  H35 -0.0022 0.3563 0.2172 0.079 Uiso calc R 1 . . H
  C36 0.1147(5) 0.2839(4) 0.1747(2) 0.0204(16) Uani d G 1 . . C
  C37 0.0682(8) 0.2891(7) 0.1064(4) 0.029(2) Uani d . 1 . . C
  H37A -0.0094 0.2990 0.1091 0.035 Uiso calc R 1 . . H
  H37B 0.0797 0.2346 0.0843 0.035 Uiso calc R 1 . . H
  C38 0.0515(7) 0.3604(6) -0.0155(5) 0.0234(18) Uani d . 1 . . C
  H38A 0.0941 0.3794 -0.0527 0.028 Uiso calc R 1 . . H
  H38B 0.0356 0.2997 -0.0214 0.028 Uiso calc R 1 . . H
  C39 -0.0535(3) 0.4105(3) -0.0132(3) 0.0217(18) Uani d G 1 . . C
  C40 -0.0537(4) 0.5000(3) -0.0150(3) 0.032(2) Uani d G 1 . . C
  H40 0.0116 0.5301 -0.0157 0.038 Uiso calc R 1 . . H
  C41 -0.1516(5) 0.5446(3) -0.0159(4) 0.062(4) Uani d G 1 . . C
  H41 -0.1517 0.6044 -0.0171 0.074 Uiso calc R 1 . . H
  C42 -0.2492(4) 0.4997(4) -0.0149(4) 0.0501(18) Uani d G 1 . . C
  H42 -0.3146 0.5295 -0.0155 0.060 Uiso calc R 1 . . H
  C43 -0.2489(3) 0.4102(4) -0.0131(4) 0.0501(18) Uani d G 1 . . C
  H43 -0.3142 0.3801 -0.0125 0.060 Uiso calc R 1 . . H
  C44 -0.1511(4) 0.3656(3) -0.0123(4) 0.0501(18) Uani d G 1 . . C
  H44 -0.1509 0.3057 -0.0111 0.060 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 0.01510(13) 0.01480(12) 0.01259(12) -0.00337(13) -0.00159(13)
  -0.00205(13)
  S1 0.0176(9) 0.0194(9) 0.0163(9) 0.0005(9) -0.0004(9) -0.0012(7)
  O1 0.016(3) 0.024(3) 0.037(4) -0.008(3) -0.012(3) 0.014(3)
  O2 0.021(3) 0.021(3) 0.029(4) -0.001(2) -0.007(3) 0.000(3)
  O3 0.030(3) 0.026(3) 0.022(3) -0.018(3) -0.001(3) -0.010(3)
  O4 0.025(3) 0.026(3) 0.018(3) -0.007(3) -0.002(3) -0.003(2)
  O5 0.027(4) 0.035(4) 0.019(3) -0.018(3) 0.004(3) -0.001(3)
  O6 0.048(4) 0.046(5) 0.019(3) -0.028(4) 0.010(3) -0.009(3)
  O7 0.005(3) 0.025(3) 0.025(3) -0.001(2) 0.001(2) 0.000(3)
  C1 0.035(6) 0.019(4) 0.025(4) -0.013(4) 0.005(4) -0.012(4)
  C2 0.051(7) 0.031(6) 0.032(6) -0.017(5) 0.012(5) -0.004(5)
  C3 0.031(6) 0.027(5) 0.041(6) -0.012(4) -0.013(5) -0.006(5)
  C4 0.089(10) 0.018(5) 0.025(5) -0.007(5) -0.019(6) -0.001(4)
  C5 0.025(5) 0.019(5) 0.025(5) -0.006(4) -0.002(4) -0.001(4)
  C6 0.011(4) 0.012(4) 0.018(4) 0.000(3) -0.002(3) -0.003(3)
  C7 0.013(4) 0.017(4) 0.019(4) 0.002(3) -0.002(3) -0.002(3)
  C8 0.038(5) 0.027(5) 0.015(4) -0.009(5) 0.002(5) -0.008(3)
  C9 0.021(4) 0.015(4) 0.022(4) 0.004(4) -0.001(3) -0.001(4)
  C10 0.017(4) 0.025(5) 0.026(5) 0.004(3) 0.001(4) 0.000(4)
  C11 0.064(6) 0.058(6) 0.021(4) -0.005(5) 0.010(4) 0.008(4)
  C12 0.064(6) 0.058(6) 0.021(4) -0.005(5) 0.010(4) 0.008(4)
  C13 0.014(5) 0.071(9) 0.077(9) -0.001(5) 0.016(6) 0.019(8)
  C14 0.020(6) 0.059(8) 0.061(8) -0.015(5) 0.014(5) -0.004(7)
  C15 0.032(5) 0.028(5) 0.036(5) -0.013(5) 0.013(5) 0.001(4)
  C16 0.120(6) 0.052(4) 0.031(3) -0.049(4) -0.001(4) 0.004(3)
  C17 0.120(6) 0.052(4) 0.031(3) -0.049(4) -0.001(4) 0.004(3)
  C18 0.081(9) 0.038(7) 0.056(8) -0.040(6) 0.006(7) -0.002(6)
  C19 0.120(6) 0.052(4) 0.031(3) -0.049(4) -0.001(4) 0.004(3)
  C20 0.1198(6) 0.0524(6) 0.0313(4) -0.049(4) -0.001(4) 0.004(3)
  C21 0.120(6) 0.052(4) 0.031(3) -0.049(4) -0.001(4) 0.004(3)
  C22 0.015(3) 0.021(4) 0.017(4) 0.001(3) 0.001(3) 0.001(3)
  C23 0.033(5) 0.017(4) 0.019(4) -0.012(4) 0.000(4) -0.004(3)
  C24 0.025(5) 0.011(4) 0.021(4) -0.001(3) -0.001(4) -0.003(3)
  C25 0.028(5) 0.016(4) 0.017(4) 0.003(3) -0.003(3) -0.003(4)
  C26 0.014(4) 0.034(6) 0.024(5) -0.007(3) -0.001(3) -0.003(4)
  C27 0.033(6) 0.041(6) 0.019(5) 0.002(4) -0.008(4) -0.005(4)
  C28 0.090(10) 0.026(5) 0.021(5) 0.005(6) 0.027(6) -0.008(4)
  C29 0.029(5) 0.027(5) 0.028(5) 0.001(4) 0.011(4) -0.001(4)
  C30 0.031(5) 0.019(5) 0.026(5) -0.003(4) 0.005(4) -0.004(4)
  C31 0.025(5) 0.039(6) 0.045(6) 0.002(4) -0.007(5) -0.003(5)
  C32 0.039(7) 0.065(9) 0.078(9) 0.002(7) -0.027(7) 0.017(8)
  C33 0.080(8) 0.082(8) 0.035(5) -0.025(6) -0.001(5) 0.000(5)
  C34 0.080(8) 0.082(8) 0.035(5) -0.025(6) -0.001(5) 0.000(5)
  C35 0.080(4) 0.082(4) 0.035(3) -0.025(4) -0.001(3) 0.000(3)
  C36 0.028(4) 0.019(4) 0.015(3) -0.010(4) 0.000(3) 0.006(3)
  C37 0.031(5) 0.035(6) 0.020(5) -0.019(4) -0.002(4) 0.009(4)
  C38 0.028(5) 0.026(5) 0.016(4) -0.004(3) 0.000(4) -0.006(4)
  C39 0.015(4) 0.031(5) 0.019(4) 0.004(3) -0.005(4) 0.000(4)
  C40 0.044(6) 0.026(5) 0.025(5) -0.001(4) 0.008(5) 0.004(5)
  C41 0.100(11) 0.048(7) 0.037(6) 0.038(7) 0.000(8) 0.002(6)
  C42 0.015(3) 0.075(5) 0.060(4) 0.002(3) -0.003(3) 0.004(4)
  C43 0.015(3) 0.075(5) 0.060(4) 0.002(3) -0.003(3) 0.004(4)
  C44 0.015(3) 0.075(5) 0.060(4) 0.002(3) -0.003(3) 0.004(4)
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 O1 . 1.791(6) ?
  U1 O2 . 1.792(6) ?
  U1 O6 . 2.330(6) ?
  U1 O3 . 2.339(5) ?
  U1 O4 . 2.351(5) ?
  U1 O5 . 2.357(6) ?
  U1 O7 . 2.420(6) ?
  S1 O7 . 1.525(6) ?
  S1 C37 . 1.815(9) ?
  S1 C38 . 1.832(9) ?
  O3 C22 . 1.265(9) ?
  O4 C24 . 1.320(9) ?
  O5 C7 . 1.280(10) ?
  O6 C9 . 1.300(10) ?
  C1 C2 . 1.3900 ?
  C1 C6 . 1.3900 ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.3900 ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.3900 ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.3900 ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.3900 ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.461(9) ?
  C7 C8 . 1.365(12) ?
  C8 C9 . 1.447(12) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.524(9) ?
  C10 C11 . 1.3900 ?
  C10 C15 . 1.3900 ?
  C11 C12 . 1.3900 ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.3900 ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.3900 ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.3900 ?
  C14 H14 . 0.9300 ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.3900 ?
  C16 C21 . 1.3900 ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.3900 ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.3900 ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.3900 ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.3900 ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.532(9) ?
  C22 C23 . 1.405(11) ?
  C23 C24 . 1.387(11) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.495(9) ?
  C25 C26 . 1.3900 ?
  C25 C30 . 1.3900 ?
  C26 C27 . 1.3900 ?
  C26 H26 . 0.9300 ?
  C27 C28 . 1.3900 ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.3900 ?
  C28 H28 . 0.9300 ?
  C29 C30 . 1.3900 ?
  C29 H29 . 0.9300 ?
  C30 H30 . 0.9300 ?
  C31 C32 . 1.3900 ?
  C31 C36 . 1.3900 ?
  C31 H31 . 0.9300 ?
  C32 C33 . 1.3900 ?
  C32 H32 . 0.9300 ?
  C33 C34 . 1.3900 ?
  C33 H33 . 0.9300 ?
  C34 C35 . 1.3900 ?
  C34 H34 . 0.9300 ?
  C35 C36 . 1.3900 ?
  C35 H35 . 0.9300 ?
  C36 C37 . 1.512(9) ?
  C37 H37A . 0.9700 ?
  C37 H37B . 0.9700 ?
  C38 C39 . 1.510(9) ?
  C38 H38A . 0.9700 ?
  C38 H38B . 0.9700 ?
  C39 C40 . 1.3900 ?
  C39 C44 . 1.3900 ?
  C40 C41 . 1.3900 ?
  C40 H40 . 0.9300 ?
  C41 C42 . 1.3900 ?
  C41 H41 . 0.9300 ?
  C42 C43 . 1.3900 ?
  C42 H42 . 0.9300 ?
  C43 C44 . 1.3900 ?
  C43 H43 . 0.9300 ?
  C44 H44 . 0.9300 ?