#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300649.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
loop_
_publ_author_name
'Uppal, R'
'Incarvito, C. D.'
'Lakshmi, K. V.'
'Valentine, A. M.'
_publ_section_title
;
Aqueous Spectroscopy and Redox Properties of
Carboxylate-Bound Titanium
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051714j
_journal_year                    2006
_chemical_formula_sum            'C6 H16 O20 Ti2'
_chemical_formula_weight         503.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5088(19)
_cell_length_b                   6.2382(12)
_cell_length_c                   13.494(3)
_cell_measurement_temperature    173(2)
_cell_volume                     797.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.098
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300649
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'
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_
_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 ?
