data_2004754
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_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 H17 Cl3 O3 Ti'
_chemical_formula_weight     327.48
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     9.074(8)
_cell_length_b     12.553(9)
_cell_length_c     15.65(2)
_cell_angle_alpha     90.
_cell_angle_beta     131.06(12)
_cell_angle_gamma     90.
_cell_volume     1344(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.618(5)
_exptl_crystal_density_meas     1.562
_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  .49213(3)  .23758(2)  .65869(2)  .00976(7)
Cl1 1  .24008(5)  .34546(3)  .60750(3)  .01755(9)
Cl2 1  .61110(5)  .37657(3)  .61963(3)  .01389(8)
Cl3 1  .32595(5)  .14477(3)  .49388(3)  .01509(8)
O1 1  .74813(14)  .15370(7)  .71990(8)  .0117(2)
O2 1  .45839(14)  .14488(8)  .73289(8)  .0140(2)
O3 1  .67928(14)  .29751(8)  .82536(8)  .0125(2)
C1 1  .7518(3)  .03669(11)  .71573(13)  .0166(3)
C2 1  .9650(3)  .00676(12)  .80805(14)  .0198(3)
C3 1 1.0732(3)  .10256(12)  .81184(12)  .0163(3)
C4 1  .9494(2)  .19481(11)  .79613(11)  .0136(3)
C5  .827(6)  .5161(5)  .1650(2)  .8409(2)  .0168(5)
C6  .827(6)  .7082(3)  .2242(2)  .9086(2)  .0143(5)
C7  .827(6)  .7684(9)  .2962(5) 1.0035(5)  .026(2)
C8 1  .8807(3)  .38533(12) 1.00201(12)  .0157(3)
C9 1  .7677(3)  .40130(11)  .87616(12)  .0159(3)
C5'  .173(6)  .5770(19)  .1439(9)  .8568(9)  .016(3)
C6'  .173(6)  .6138(13)  .2607(7)  .8896(7)  .011(3)
C7'  .173(6)  .779(3)  .2928(14) 1.0121(16)  .002(5)
H51  .827(6)  .533  .0973  .8787  .016(5)
H52  .827(6)  .417  .2088  .8326  .029(7)
H6  .827(6)  .816  .1732  .9364  .017(5)
H71  .827(6)  .853  .2580 1.0769  .028(7)
H72  .827(6)  .653  .3246  .9899  .031(7)
H51'  .173(6)  .701  .1053  .8951  .020
H52'  .173(6)  .505  .1096  .8769  .020
H6'  .173(6)  .489  .2969  .8591  .013
H71'  .173(6)  .870  .2330 1.0565  .002
H72'  .173(6)  .727  .3175 1.0482  .002
H11 1  .702(3)    .0166(17)  .6436(19)  .025(5)
H12 1  .669(3)    .0100(16)  .7293(17)  .019(5)
H21 1  .995(3)    -.0601(18)  .7902(18)  .028(6)
H22 1  .996(3)    -.0009(16)  .8806(17)  .019(5)
H31 1 1.207(3)    .1085(17)  .8804(19)  .026(6)
H32 1 1.073(3)    .0970(17)  .7502(18)  .025(5)
H41 1  .987(3)    .2137(14)  .8673(16)  .011(4)
H42 1  .955(3)    .2553(16)  .7625(17)  .020(5)
H81 1 1.008(3)    .3639(16) 1.0388(19)  .026(6)
H82 1  .885(3)    .4480(17) 1.0336(18)  .024(5)
H91 1  .668(3)    .4524(17)  .8413(18)  .026(6)
H92 1  .843(3)    .4180(18)  .8566(18)  .028(6)