#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006556.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_2006556
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1388
_journal_page_last  1390
_publ_section_title
;
Aquatetrachlorotris(tetrahydrofuran-O)thorium(IV) Tetrahydrofuran Solvate (1/1)
;
loop_
_publ_author_name
  'Spry, Marcus P'
  'Errington, William'
  'Willey, Gerald R'
_chemical_formula_sum  'C16 H34 Cl4 O5 Th'
_chemical_formula_iupac  '[Th Cl4 (C4 H8 O)3 (H2 O)] , C4 H8 O'
_chemical_formula_weight  680.27
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  29.0856(13)
_cell_length_b  9.7417(4)
_cell_length_c  21.1140(9)
_cell_angle_alpha  90.00
_cell_angle_beta  126.8530(10)
_cell_angle_gamma  90.00
_cell_volume  4787.1(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.888
_diffrn_ambient_temperature  180(2)
_refine_ls_R_factor_obs  .0239
_refine_ls_wR_factor_obs  .0461
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Th1  .139767(6)  .303870(15)  .008823(8)  .01875(5) Uani d . 1 . Th
  Cl1  .10669(5)  .23933(11)  .10058(6)  .0294(2) Uani d . 1 . Cl
  Cl2  .21108(5)  .08546(10)  .05319(6)  .0276(2) Uani d . 1 . Cl
  Cl3  .11599(5)  .29079(12)  -.13680(6)  .0321(2) Uani d . 1 . Cl
  Cl4  .12949(5)  .57630(11)  .02517(7)  .0380(3) Uani d . 1 . Cl
  O1  .21889(15)  .4103(3)  .0167(2)  .0325(8) Uani d D 1 . O
  H1A  .229(2)  .395(5)  -.011(3)  .046(16) Uiso d D 1 . H
  H1B  .237(2)  .474(5)  .045(3)  .08(2) Uiso d D 1 . H
  O11  .22696(12)  .3545(3)  .15345(16)  .0298(7) Uani d . 1 . O
  C11  .28632(18)  .3087(5)  .1956(2)  .0339(11) Uani d . 1 . C
  H11A  .3008  .3289  .1645  .041 Uiso calc R 1 . H
  H11B  .2894  .2087  .2059  .041 Uiso calc R 1 . H
  C12  .3200(2)  .3878(6)  .2725(3)  .0629(18) Uani d . 1 . C
  H12A  .3348  .3251  .3178  .076 Uiso calc R 1 . H
  H12B  .3529  .4355  .2798  .076 Uiso calc R 1 . H
  C13  .2803(2)  .4865(7)  .2669(3)  .0666(19) Uani d . 1 . C
  H13A  .2874  .4969  .3188  .080 Uiso calc R 1 . H
  H13B  .2848  .5772  .2501  .080 Uiso calc R 1 . H
  C14  .2231(2)  .4331(5)  .2088(3)  .0435(13) Uani d . 1 . C
  H14A  .1951  .5089  .1812  .052 Uiso calc R 1 . H
  H14B  .2110  .3735  .2343  .052 Uiso calc R 1 . H
  O21  .03345(12)  .3619(3)  -.08483(16)  .0271(7) Uani d . 1 . O
  C21  -.01082(19)  .3351(5)  -.0740(3)  .0362(11) Uani d . 1 . C
  H21A  -.0019  .3834  -.0265  .043 Uiso calc R 1 . H
  H21B  -.0138  .2355  -.0677  .043 Uiso calc R 1 . H
  C22  -.0655(2)  .3882(6)  -.1473(3)  .0469(13) Uani d . 1 . C
  H22A  -.0844  .3177  -.1894  .056 Uiso calc R 1 . H
  H22B  -.0926  .4185  -.1363  .056 Uiso calc R 1 . H
  C23  -.0456(2)  .5066(5)  -.1699(3)  .0475(14) Uani d . 1 . C
  H23A  -.0393  .5890  -.1382  .057 Uiso calc R 1 . H
  H23B  -.0737  .5288  -.2268  .057 Uiso calc R 1 . H
  C24  .0097(2)  .4560(5)  -.1518(3)  .0398(12) Uani d . 1 . C
  H24A  .0028  .4075  -.1980  .048 Uiso calc R 1 . H
  H24B  .0364  .5333  -.1375  .048 Uiso calc R 1 . H
  O31  .07503(12)  .0851(3)  -.05627(15)  .0294(7) Uani d . 1 . O
  C31  .0306(2)  .0580(5)  -.1395(3)  .0390(12) Uani d . 1 . C
  H31A  .0479  .0451  -.1677  .047 Uiso calc R 1 . H
  H31B  .0034  .1360  -.1641  .047 Uiso calc R 1 . H
  C32  .0005(3)  -.0676(7)  -.1444(3)  .079(2) Uani d . 1 . C
  H32A  -.0399  -.0468  -.1667  .095 Uiso calc R 1 . H
  H32B  .0008  -.1364  -.1786  .095 Uiso calc R 1 . H
  C33  .0306(2)  -.1189(6)  -.0654(4)  .075(2) Uani d . 1 . C
  H33A  .0397  -.2172  -.0641  .090 Uiso calc R 1 . H
  H33B  .0059  -.1107  -.0477  .090 Uiso calc R 1 . H
  C34  .0827(2)  -.0425(4)  -.0131(3)  .0436(13) Uani d . 1 . C
  H34A  .1163  -.0949  -.0010  .052 Uiso calc R 1 . H
  H34B  .0885  -.0215  .0372  .052 Uiso calc R 1 . H
  O41  .21392(14)  .1141(3)  .3954(2)  .0458(9) Uani d . 1 . O
  C41  .1554(2)  .1100(5)  .3675(3)  .0529(15) Uani d . 1 . C
  H41A  .1526  .0672  .4076  .063 Uiso calc R 1 . H
  H41B  .1320  .0556  .3181  .063 Uiso calc R 1 . H
  C42  .1346(2)  .2535(6)  .3526(4)  .0575(16) Uani d . 1 . C
  H42A  .0945  .2599  .3042  .069 Uiso calc R 1 . H
  H42B  .1367  .2904  .3980  .069 Uiso calc R 1 . H
  C43  .1737(2)  .3279(5)  .3426(4)  .0557(16) Uani d . 1 . C
  H43A  .1785  .4242  .3606  .067 Uiso calc R 1 . H
  H43B  .1590  .3275  .2864  .067 Uiso calc R 1 . H
  C44  .2294(2)  .2516(5)  .3929(3)  .0405(12) Uani d . 1 . C
  H44A  .2502  .2550  .3691  .049 Uiso calc R 1 . H
  H44B  .2542  .2914  .4467  .049 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
  Th1  .01910(8)  .02002(8)  .01836(8)  .00060(7)  .01189(6)  .00039(7)
  Cl1  .0297(6)  .0381(6)  .0258(5)  .0000(5)  .0195(5)  .0034(4)
  Cl2  .0284(6)  .0243(5)  .0317(6)  .0037(5)  .0189(5)  .0003(4)
  Cl3  .0321(6)  .0451(7)  .0229(5)  -.0016(5)  .0184(5)  -.0001(5)
  Cl4  .0422(7)  .0235(6)  .0466(7)  .0041(5)  .0257(6)  -.0012(5)
  O1  .038(2)  .035(2)  .0357(19)  -.0128(16)  .0278(17)  -.0106(16)
  O11  .0200(16)  .0415(18)  .0255(16)  .0019(13)  .0123(14)  -.0078(13)
  C11  .023(2)  .039(3)  .030(2)  .002(2)  .011(2)  -.005(2)
  C12  .034(3)  .084(5)  .041(3)  .009(3)  .007(3)  -.025(3)
  C13  .046(4)  .094(5)  .053(4)  -.015(3)  .026(3)  -.045(3)
  C14  .038(3)  .069(4)  .025(2)  .002(3)  .020(2)  -.015(2)
  O21  .0222(16)  .0312(16)  .0265(16)  .0057(13)  .0139(14)  .0081(13)
  C21  .031(3)  .046(3)  .039(3)  .006(2)  .024(2)  .005(2)
  C22  .028(3)  .068(4)  .042(3)  .009(3)  .020(2)  .005(3)
  C23  .043(3)  .047(3)  .040(3)  .024(3)  .018(3)  .013(2)
  C24  .034(3)  .047(3)  .029(2)  .009(2)  .014(2)  .021(2)
  O31  .0297(18)  .0230(16)  .0250(15)  -.0066(13)  .0108(14)  -.0005(12)
  C31  .035(3)  .041(3)  .029(3)  -.009(2)  .012(2)  -.011(2)
  C32  .076(5)  .084(5)  .054(4)  -.054(4)  .027(4)  -.016(3)
  C33  .042(4)  .043(4)  .093(5)  -.014(3)  .016(4)  .018(3)
  C34  .051(3)  .025(3)  .043(3)  -.013(2)  .022(3)  .004(2)
  O41  .0305(19)  .0291(19)  .068(2)  .0053(15)  .0243(18)  .0174(17)
  C41  .033(3)  .048(3)  .065(4)  .005(3)  .023(3)  .023(3)
  C42  .048(4)  .053(3)  .079(4)  .009(3)  .042(3)  .014(3)
  C43  .035(3)  .035(3)  .084(4)  .006(2)  .030(3)  .014(3)
  C44  .035(3)  .032(3)  .048(3)  .001(2)  .022(3)  .011(2)
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
  Th1 O1 . 2.437(3) y
  Th1 O21 . 2.541(3) y
  Th1 O11 . 2.590(3) y
  Th1 O31 . 2.622(3) y
  Th1 Cl1 . 2.7038(10) y
  Th1 Cl2 . 2.7159(10) y
  Th1 Cl4 . 2.7158(11) y
  Th1 Cl3 . 2.7198(10) y
  O11 C14 . 1.455(5) ?
  O11 C11 . 1.459(5) ?
  C11 C12 . 1.510(6) ?
  C12 C13 . 1.452(7) ?
  C13 C14 . 1.446(7) ?
  O21 C21 . 1.460(5) ?
  O21 C24 . 1.464(5) ?
  C21 C22 . 1.497(6) ?
  C22 C23 . 1.491(7) ?
  C23 C24 . 1.496(7) ?
  O31 C31 . 1.451(5) ?
  O31 C34 . 1.476(5) ?
  C31 C32 . 1.472(7) ?
  C32 C33 . 1.430(7) ?
  C33 C34 . 1.438(7) ?
  O41 C44 . 1.424(5) ?
  O41 C41 . 1.429(6) ?
  C41 C42 . 1.480(7) ?
  C42 C43 . 1.467(7) ?
  C43 C44 . 1.496(6) ?