#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300649.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_4300649
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
_publ_section_title
;
Aqueous Spectroscopy and Redox Properties of
Carboxylate-Bound Titanium
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'Uppal, R'
'Incarvito, C. D.'
'Lakshmi, K. V.'
'Valentine, A. M.'
_chemical_formula_sum   'C6 H16 O20 Ti2'
_chemical_formula_weight  503.99
_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'
_cell_length_a  9.5088(19)
_cell_length_b  6.2382(12)
_cell_length_c  13.494(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.64(3)
_cell_angle_gamma  90.00
_cell_volume  797.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.098
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.78726(3) 0.04281(5) 0.63647(2) 0.01003(14) Uani 1 1 d . . .
O1 O 0.86989(13) -0.05821(19) 0.77505(9) 0.0140(3) Uani 1 1 d . . .
O2 O 0.83748(13) -0.1027(2) 0.93593(9) 0.0166(3) Uani 1 1 d . . .
O3 O 0.61714(13) 0.05333(19) 0.73071(10) 0.0142(3) Uani 1 1 d . . .
O4 O 0.55997(14) 0.04672(19) 0.88858(11) 0.0157(3) Uani 1 1 d . . .
O5 O 0.82882(13) 0.0926(2) 0.48226(9) 0.0136(3) Uani 1 1 d . . .
O6 O 1.00140(13) -0.0589(2) 0.62450(10) 0.0157(3) Uani 1 1 d . . .
O7 O 0.61333(14) 0.2055(2) 0.55950(11) 0.0152(3) Uani 1 1 d . . .
H7A H 0.569(3) 0.281(4) 0.587(2) 0.035(8) Uiso 1 1 d . . .
H7B H 0.622(3) 0.267(4) 0.511(2) 0.030(7) Uiso 1 1 d . . .
O8 O 0.85492(15) 0.3463(2) 0.67541(10) 0.0156(3) Uani 1 1 d . . .
H8A H 0.815(3) 0.419(4) 0.713(2) 0.033(7) Uiso 1 1 d . . .
H8B H 0.935(3) 0.368(5) 0.694(2) 0.039(8) Uiso 1 1 d . . .
O9 O 0.70640(15) -0.2476(2) 0.58840(11) 0.0154(3) Uani 1 1 d . . .
H9A H 0.642(2) -0.294(4) 0.6005(16) 0.016(6) Uiso 1 1 d . . .
H9B H 0.737(3) -0.297(4) 0.551(2) 0.030(8) Uiso 1 1 d . . .
O10 O 0.67855(15) -0.0383(2) 0.30147(12) 0.0204(3) Uani 1 1 d . . .
H10A H 0.586(4) -0.017(4) 0.293(2) 0.036(7) Uiso 1 1 d . . .
H10B H 0.711(3) 0.008(5) 0.358(2) 0.045(9) Uiso 1 1 d . . .
C1 C 0.79669(18) -0.0537(3) 0.85113(14) 0.0125(4) Uani 1 1 d . . .
C2 C 0.64434(18) 0.0229(3) 0.82315(14) 0.0125(4) Uani 1 1 d . . .
C3 C 0.95077(19) 0.0447(3) 0.45874(14) 0.0121(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.00913(19) 0.0128(2) 0.0083(2) 0.00056(10) 0.00127(13) 0.00048(10)
O1 0.0135(6) 0.0197(7) 0.0091(6) 0.0029(5) 0.0028(5) 0.0023(5)
O2 0.0178(6) 0.0215(7) 0.0107(6) 0.0038(5) 0.0012(5) 0.0011(5)
O3 0.0113(6) 0.0210(7) 0.0107(7) 0.0020(5) 0.0026(5) 0.0013(5)
O4 0.0137(6) 0.0207(7) 0.0133(7) -0.0009(5) 0.0054(5) 0.0000(5)
O5 0.0122(6) 0.0185(6) 0.0104(7) -0.0003(5) 0.0031(5) 0.0028(5)
O6 0.0130(6) 0.0229(7) 0.0114(7) 0.0025(5) 0.0029(5) 0.0038(5)
O7 0.0143(6) 0.0195(7) 0.0120(7) 0.0027(6) 0.0033(5) 0.0058(5)
O8 0.0138(6) 0.0143(7) 0.0184(7) -0.0037(5) 0.0006(5) -0.0008(5)
O9 0.0145(7) 0.0157(7) 0.0166(7) -0.0039(5) 0.0064(5) -0.0025(5)
O10 0.0148(7) 0.0260(8) 0.0199(8) 0.0006(6) -0.0002(6) 0.0000(5)
C1 0.0130(8) 0.0113(8) 0.0134(9) 0.0000(6) 0.0025(7) -0.0011(6)
C2 0.0131(8) 0.0130(8) 0.0116(9) -0.0013(6) 0.0023(6) -0.0028(6)
C3 0.0129(8) 0.0132(9) 0.0103(9) -0.0014(6) 0.0022(7) -0.0001(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O9 2.0528(14) . ?
Ti1 O8 2.0544(13) . ?
Ti1 O1 2.0673(14) . ?
Ti1 O7 2.1369(14) . ?
Ti1 O3 2.1379(14) . ?
Ti1 O6 2.1513(13) . ?
Ti1 O5 2.1717(13) . ?
O1 C1 1.286(2) . ?
O2 C1 1.217(2) . ?
O3 C2 1.268(2) . ?
O4 C2 1.249(2) . ?
O5 C3 1.263(2) . ?
O6 C3 1.249(2) 3_756 ?
O7 H7A 0.75(3) . ?
O7 H7B 0.78(3) . ?
O8 H8A 0.80(3) . ?
O8 H8B 0.80(3) . ?
O9 H9B 0.68(3) . ?
O9 H9A 0.71(2) . ?
O10 H10B 0.85(3) . ?
O10 H10A 0.89(3) . ?
C1 C2 1.543(2) . ?
C3 O6 1.249(2) 3_756 ?
C3 C3 1.503(3) 3_756 ?