#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004753.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_2004753
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     847
_journal_page_last     850
_publ_section_title
;
Low-Temperature Structures of
fac-Trichloro(tetrahydrofuran)(D,L-tetrahydrofurfuranol)titanium(III)
and fac-Trichloro(tetrahydrofuran)(D,L-tetrahydrofurfuroxide)titanium(IV)
;
_chemical_formula_sum     'C9 H18 Cl3 O3 Ti'
_chemical_formula_weight     328.48
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     7.502(5)
_cell_length_b     8.320(6)
_cell_length_c     11.809(6)
_cell_angle_alpha     87.00(5)
_cell_angle_beta     89.76(5)
_cell_angle_gamma     69.65(6)
_cell_volume     690.0(8)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.581(3)
_exptl_crystal_density_meas     1.525
_cell_measurement_temperature     80(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti 1  .34105(5)  .18842(5)  .79488(3)  .01331(12)
Cl1 1  .65508(7)  -.02442(7)  .82696(4)  .02010(14)
Cl2 1  .43067(8)  .30011(7)  .62734(4)  .02184(15)
Cl3 1  .36967(8)  .37422(7)  .92688(4)  .02246(15)
O1 1  .0558(3)  .3379(2)  .76338(12)  .0199(4)
O2 1  .2321(3)  .0596(2)  .92426(14)  .0175(4)
O3 1  .2635(2)  .0014(2)  .71315(12)  .0144(4)
C1 1  -.0803(4)  .4375(4)  .8465(2)  .0240(6)
C2 1 -0.2674(4)  .5109(4)  .7830(3)  .0278(6)
C3 1 -0.2118(4)  .5179(3)  .6596(2)  .0219(5)
C4 1  -.0430(4)  .3563(4)  .6540(3)  .0294(6)
C5  .840(9)  .2204(7) -0.1056(5)  .8971(2)  .0175(8)
C6  .840(9)  .1468(4)  -.0818(3)  .7768(2)  .0168(8)
C7  .840(9)  .1654(12) -0.2413(9)  .7167(4)  .022(2)
C8 1  .2149(4) -0.2003(3)  .5963(2)  .0224(5)
C9 1  .3354(4)  -.0895(3)  .6107(2)  .0194(5)
C5'  .160(9)  .158(4)  -.069(3)  .897(2)  .037(9)
C6'  .160(9)  .262(3) -0.145(2)  .7969(11)  .017(4)
C7'  .160(9)  .197(6) -0.255(4)  .7223(17)  .006(7)
H51  .840(9)  .133 -0.137  .949  .014(7)
H52  .840(9)  .347 -0.197  .904  .024(9)
H6  .840(9)  .011 -0.004  .774  .010(7)
H71  .840(9)  .045 -0.264  .718  .026(9)
H72  .840(9)  .268 -0.342  .752  .039(11)
H51'  .160(9)  .020 -0.019  .880  .043
H52'  .160(9)  .180 -0.157  .960  .043
H6'  .160(9)  .397 -0.210  .821  .020
H71'  .160(9)  .063 -0.241  .739  .008
H72'  .160(9)  .276 -0.378  .737  .008
H11 1  -.036(5)  .535(4)  .870(3)  .034(8)
H12 1  -.082(4)  .363(4)  .907(3)  .029(8)
H21 1 -0.329(7)  .611(6)  .815(4)  .086(15)
H22 1 -0.335(5)  .440(4)  .789(3)  .034(9)
H31 1 -0.307(4)  .516(4)  .608(3)  .018(7)
H32 1 -0.167(5)  .604(5)  .641(3)  .040(9)
H41 1  -.089(6)  .261(5)  .650(4)  .055(11)
H42 1  .048(5)  .354(5)  .600(3)  .049(10)
H2 1  .274(5)  .051(4)  .981(3)  .024(8)
H81 1  .098(5) -0.132(4)  .554(3)  .038(9)
H82 1  .281(4) -0.297(4)  .560(3)  .026(7)
H91 1  .457(5) -0.145(5)  .626(3)  .041(9)
H92 1  .321(4)  -.012(4)  .553(3)  .025(7)
_cod_database_code 2004753