data_2005086
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1614
_journal_page_last     1616
_publ_section_title
;
Bis(\h^5^-cyclopentadienyl)bis(formato-O)titanium
;
_chemical_formula_iupac     '[Ti (C5 H5)2 (C H O2)2]'
_chemical_formula_moiety     'C12 H12 O4 Ti '
_chemical_formula_sum     'C12 H12 O4 Ti '
_chemical_formula_weight     268.12
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     8.210(2)
_cell_length_b     12.076(5)
_cell_length_c     11.949(3)
_cell_angle_alpha     90
_cell_angle_beta     99.71(2)
_cell_angle_gamma     90
_cell_volume     1167.7(6)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.525
_cell_measurement_temperature     295(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti  .18682(5)  .05394(4)  .22452(4)  .03310(10)
O(1)  -.0493(2)  .0223(2)  .2077(2)  .0630(7)
O(2) -0.2162(3)  .1435(2)  .2675(3)  .1170(10)
O(3)  .2186(2)  -.0764(2)  .1343(2)  .0462(5)
O(4)  .4748(3) -0.1259(2)  .1242(2)  .0717(8)
C(1) -0.1892(4)  .0590(3)  .2233(4)  .0720(10)
C(2)  .3288(4) -0.1403(3)  .1059(3)  .0485(9)
C(3)  .1280(5)  .1450(3)  .0467(3)  .0710(10)
C(4)  .2953(5)  .1366(3)  .0732(3)  .0640(10)
C(5)  .3500(5)  .1966(3)  .1681(3)  .0640(10)
C(6)  .2167(7)  .2452(3)  .2025(4)  .078(2)
C(7)  .0777(6)  .2139(4)  .1265(6)  .091(2)
C(8)  .1998(7)  .0830(4)  .4206(3)  .0800(10)
C(9)  .1684(6)  -.0274(3)  .4042(3)  .0690(10)
C(10)  .2950(6)  -.0763(4)  .3685(3)  .0700(10)
C(11)  .4131(6)  .0066(7)  .3623(4)  .101(2)
C(12)  .3527(8)  .1042(4)  .3972(3)  .091(2)
H(1) -0.278(4)  .009(3)  .186(3)  .080(10)
H(2)  .283(3) -0.205(2)  .068(2)  .057(9)
H(3)  .064(4)  .110(3)  -.010(3)  .090(10)
H(4)  .363(4)  .094(3)  .041(3)  .090(10)
H(5)  .457(4)  .205(3)  .200(3)  .080(10)
H(6)  .224(4)  .277(3)  .260(3)  .070(10)
H(7)  -.024(5)  .235(3)  .129(4)  .10(2)
H(8)  .132(5)  .134(4)  .439(4)  .13(2)
H(9)  .067(5)  -.066(3)  .401(3)  .110(10)
H(10)  .294(5) -0.148(3)  .344(3)  .090(10)
H(11)  .504(4)  -.019(3)  .340(3)  .024(9)
H(12)  .384(5)  .172(4)  .401(3)  .110(10)