#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014704.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_2014704
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m64
_journal_page_last  m66
_publ_section_title
;
Tri-\m~2~-chloro-tetrachloro-\m~3~-oxo-hexakis(tetrahydrofuran-
\kO)dititanium(III)samarium(III): a novel trinuclear Sm--Ti mixed species
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Villiers, Claude'
  'Thu\'ery, Pierre'
  'Ephritikhine, Michel'
_chemical_formula_moiety  'C24 H48 Cl7 O7 Sm Ti2'
_chemical_formula_sum  'C24 H48 Cl7 O7 Sm Ti2'
_chemical_formula_iupac  '[Sm Ti2 Cl7 O (C4 H8 O)6]'
_chemical_formula_weight  942.92
_symmetry_cell_setting  monoclinic
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  10.1224(4)
_cell_length_b  34.3476(16)
_cell_length_c  10.9696(4)
_cell_angle_alpha  90.00
_cell_angle_beta  108.435(3)
_cell_angle_gamma  90.00
_cell_volume  3618.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.731
_diffrn_ambient_temperature  100(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
  Sm 0.0000 0.317956(5) 0.7500 0.01553(7) Uani d S 1 . . Sm
  Ti 0.11227(5) 0.413820(13) 0.67121(4) 0.01413(11) Uani d . 1 . . Ti
  Cl1 0.19553(8) 0.30847(2) 0.97409(7) 0.03111(17) Uani d . 1 . . Cl
  Cl2 0.18901(7) 0.349295(18) 0.62322(6) 0.02101(14) Uani d . 1 . . Cl
  Cl3 0.24466(7) 0.452407(19) 0.57216(6) 0.02106(14) Uani d . 1 . . Cl
  Cl4 0.0000 0.46933(2) 0.7500 0.01523(17) Uani d S 1 . . Cl
  O1 0.0000 0.38507(7) 0.7500 0.0142(5) Uani d S 1 . . O
  O2 -0.1165(2) 0.26149(5) 0.80837(18) 0.0225(4) Uani d . 1 . . O
  O3 0.28789(19) 0.41877(5) 0.84123(17) 0.0193(4) Uani d . 1 . . O
  O4 -0.04677(19) 0.41585(5) 0.49025(17) 0.0180(4) Uani d . 1 . . O
  C1 -0.0463(3) 0.23190(8) 0.9010(3) 0.0292(7) Uani d . 1 . . C
  H1A 0.0458 0.2265 0.8957 0.035 Uiso calc R 1 . . H
  H1B -0.0377 0.2401 0.9879 0.035 Uiso calc R 1 . . H
  C2 -0.1391(4) 0.19659(9) 0.8632(4) 0.0371(8) Uani d . 1 . . C
  H2A -0.1247 0.1788 0.9350 0.045 Uiso calc R 1 . . H
  H2B -0.1229 0.1829 0.7920 0.045 Uiso calc R 1 . . H
  C3 -0.2840(3) 0.21429(9) 0.8244(3) 0.0342(7) Uani d . 1 . . C
  H3A -0.3149 0.2182 0.8987 0.041 Uiso calc R 1 . . H
  H3B -0.3506 0.1979 0.7629 0.041 Uiso calc R 1 . . H
  C4 -0.2658(3) 0.25301(8) 0.7643(3) 0.0287(6) Uani d . 1 . . C
  H4A -0.3001 0.2512 0.6713 0.034 Uiso calc R 1 . . H
  H4B -0.3168 0.2734 0.7914 0.034 Uiso calc R 1 . . H
  C5 0.3867(5) 0.38849(11) 0.8945(4) 0.0646(13) Uani d U 1 . . C
  H5A 0.4365 0.3817 0.8351 0.077 Uiso calc R 1 . . H
  H5B 0.3391 0.3654 0.9102 0.077 Uiso calc R 1 . . H
  C6 0.4859(3) 0.40306(9) 1.0175(3) 0.0275(6) Uani d . 1 . . C
  H6A 0.5814 0.3994 1.0187 0.033 Uiso calc R 1 . . H
  H6B 0.4727 0.3894 1.0901 0.033 Uiso calc R 1 . . H
  C7 0.4529(3) 0.44639(8) 1.0223(3) 0.0241(6) Uani d . 1 . . C
  H7A 0.4039 0.4513 1.0838 0.029 Uiso calc R 1 . . H
  H7B 0.5373 0.4619 1.0452 0.029 Uiso calc R 1 . . H
  C8 0.3613(3) 0.45524(8) 0.8866(3) 0.0215(6) Uani d . 1 . . C
  H8A 0.2961 0.4760 0.8861 0.026 Uiso calc R 1 . . H
  H8B 0.4170 0.4629 0.8331 0.026 Uiso calc R 1 . . H
  C9 -0.1040(3) 0.45283(8) 0.4284(3) 0.0208(6) Uani d . 1 . . C
  H9A -0.0295 0.4709 0.4307 0.025 Uiso calc R 1 . . H
  H9B -0.1636 0.4647 0.4721 0.025 Uiso calc R 1 . . H
  C10 -0.1874(3) 0.44287(8) 0.2900(3) 0.0235(6) Uani d . 1 . . C
  H10A -0.1383 0.4510 0.2314 0.028 Uiso calc R 1 . . H
  H10B -0.2781 0.4553 0.2652 0.028 Uiso calc R 1 . . H
  C11 -0.2017(3) 0.39867(8) 0.2907(3) 0.0263(6) Uani d . 1 . . C
  H11A -0.2818 0.3909 0.3155 0.032 Uiso calc R 1 . . H
  H11B -0.2098 0.3877 0.2073 0.032 Uiso calc R 1 . . H
  C12 -0.0676(3) 0.38654(8) 0.3902(3) 0.0247(6) Uani d . 1 . . C
  H12A -0.0758 0.3608 0.4232 0.030 Uiso calc R 1 . . H
  H12B 0.0088 0.3866 0.3546 0.030 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
  Sm 0.01647(11) 0.01384(10) 0.01407(10) 0.000 0.00167(7) 0.000
  Ti 0.0143(2) 0.0159(2) 0.0125(2) -0.00064(18) 0.00476(18) 0.00041(17)
  Cl1 0.0307(4) 0.0346(4) 0.0195(3) 0.0107(3) -0.0042(3) -0.0028(3)
  Cl2 0.0230(3) 0.0189(3) 0.0235(3) 0.0026(3) 0.0106(3) -0.0019(2)
  Cl3 0.0191(3) 0.0266(3) 0.0199(3) -0.0019(3) 0.0095(3) 0.0032(3)
  Cl4 0.0166(4) 0.0145(4) 0.0147(4) 0.000 0.0051(3) 0.000
  O1 0.0161(12) 0.0149(12) 0.0109(11) 0.000 0.0034(10) 0.000
  O2 0.0218(10) 0.0178(9) 0.0249(10) -0.0020(8) 0.0030(8) 0.0041(8)
  O3 0.0165(9) 0.0194(9) 0.0186(9) -0.0012(7) 0.0008(7) 0.0013(7)
  O4 0.0217(10) 0.0184(9) 0.0120(8) 0.0000(7) 0.0026(7) -0.0001(7)
  C1 0.0321(17) 0.0234(14) 0.0305(16) 0.0053(13) 0.0076(13) 0.0101(12)
  C2 0.045(2) 0.0229(15) 0.046(2) -0.0001(14) 0.0182(16) 0.0085(14)
  C3 0.0356(18) 0.0286(16) 0.0401(18) -0.0086(14) 0.0144(15) 0.0014(14)
  C4 0.0227(15) 0.0245(14) 0.0353(17) -0.0059(12) 0.0042(13) -0.0011(13)
  C5 0.056(2) 0.0327(18) 0.070(3) 0.0102(17) -0.029(2) -0.0016(18)
  C6 0.0193(14) 0.0327(15) 0.0268(15) -0.0027(12) 0.0022(12) 0.0098(12)
  C7 0.0166(14) 0.0347(16) 0.0196(14) -0.0026(12) 0.0037(11) -0.0024(12)
  C8 0.0203(14) 0.0212(13) 0.0209(13) -0.0056(11) 0.0034(11) -0.0019(11)
  C9 0.0229(14) 0.0205(13) 0.0168(13) 0.0033(11) 0.0030(11) 0.0042(10)
  C10 0.0231(15) 0.0312(15) 0.0145(13) -0.0006(12) 0.0033(11) 0.0033(11)
  C11 0.0279(16) 0.0321(16) 0.0162(13) -0.0089(13) 0.0033(11) -0.0018(11)
  C12 0.0351(17) 0.0211(14) 0.0159(13) -0.0032(12) 0.0051(12) -0.0041(11)
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
  Sm O1 . 2.305(2) yes
  Sm O2 2_556 2.4573(18) ?
  Sm O2 . 2.4573(18) yes
  Sm Cl1 2_556 2.6437(7) ?
  Sm Cl1 . 2.6437(7) yes
  Sm Cl2 . 2.9045(7) yes
  Sm Cl2 2_556 2.9045(7) ?
  Sm Ti . 3.6745(5) ?
  Sm Ti 2_556 3.6745(5) ?
  Ti O1 . 1.9065(13) yes
  Ti O3 . 2.1379(18) yes
  Ti O4 . 2.1250(18) yes
  Ti Cl2 . 2.4599(7) yes
  Ti Cl3 . 2.3778(7) yes
  Ti Cl4 . 2.5089(7) yes
  Ti Ti 2_556 3.2617(9) ?
  Cl4 Ti 2_556 2.5088(7) ?
  O1 Ti 2_556 1.9064(13) ?
  O2 C1 . 1.454(3) ?
  O2 C4 . 1.463(3) ?
  O3 C5 . 1.433(4) ?
  O3 C8 . 1.461(3) ?
  O4 C12 . 1.455(3) ?
  O4 C9 . 1.470(3) ?
  C1 C2 . 1.510(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.519(5) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.521(4) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.491(5) ?
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.530(4) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.515(4) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10 . 1.524(4) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 C11 . 1.525(4) ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.506(4) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
_cod_database_code 2014704