#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100516.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_7100516
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508851h
_journal_year                    2005
_chemical_formula_moiety         'C56 H66 Cl2 O12 Ti2, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H70 Cl6 O12 Ti2'
_chemical_formula_weight         1267.64
_chemical_name_common
;
Bis(chloro(pentamethylcyclopentadienyl)-(methyl-4,6-O-beta-
naphthyl-2-methyliden-beta-D-glucopyranosidato)titan)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8415(9)
_cell_length_b                   25.3203(16)
_cell_length_c                   8.0438(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3022.8(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.393
_cod_database_code               7100516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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 0.62136(4) 0.56849(2) 0.24539(7) 0.02027(14) Uani 1 1 d . . .
Cl1 Cl 0.68718(7) 0.58664(4) 0.49832(11) 0.0334(2) Uani 1 1 d . . .
O1 O 0.1927(2) 0.54101(15) 0.2902(5) 0.0627(12) Uani 1 1 d . . .
O2 O 0.37029(16) 0.50156(9) 0.2515(3) 0.0287(5) Uani 1 1 d . . .
O3 O 0.50278(16) 0.58369(10) 0.2735(3) 0.0275(5) Uani 1 1 d . . .
O4 O 0.46943(15) 0.66012(9) 0.5187(3) 0.0230(5) Uani 1 1 d . . .
O5 O 0.24390(17) 0.60831(11) 0.4490(4) 0.0332(6) Uani 1 1 d . . .
O6 O 0.36766(17) 0.70821(10) 0.6800(3) 0.0299(6) Uani 1 1 d . . .
C1 C 0.2632(3) 0.55610(15) 0.3936(6) 0.0362(9) Uani 1 1 d . . .
H1 H 0.2679 0.5315 0.4905 0.043 Uiso 1 1 calc R . .
C2 C 0.3495(2) 0.55414(13) 0.2892(4) 0.0239(7) Uani 1 1 d . . .
H2 H 0.3387 0.5736 0.1829 0.029 Uiso 1 1 calc R . .
C3 C 0.4289(2) 0.57956(12) 0.3787(4) 0.0206(6) Uani 1 1 d . . .
H3 H 0.4453 0.5580 0.4784 0.025 Uiso 1 1 calc R . .
C4 C 0.3986(2) 0.63366(13) 0.4328(4) 0.0209(6) Uani 1 1 d . . .
H4 H 0.3821 0.6547 0.3320 0.025 Uiso 1 1 calc R . .
C5 C 0.3162(2) 0.62920(14) 0.5450(4) 0.0255(7) Uani 1 1 d . . .
H5 H 0.3294 0.6058 0.6422 0.031 Uiso 1 1 calc R . .
C6 C 0.2903(2) 0.68477(15) 0.6040(5) 0.0320(8) Uani 1 1 d . . .
H6A H 0.2703 0.7064 0.5084 0.038 Uiso 1 1 calc R . .
H6B H 0.2403 0.6827 0.6851 0.038 Uiso 1 1 calc R . .
C7 C 0.4411(2) 0.71105(13) 0.5649(4) 0.0240(7) Uani 1 1 d . . .
H7 H 0.4225 0.7314 0.4641 0.029 Uiso 1 1 calc R . .
C8 C 0.5169(2) 0.73914(14) 0.6518(4) 0.0275(7) Uani 1 1 d . . .
C9 C 0.5025(3) 0.79064(16) 0.7136(6) 0.0407(10) Uani 1 1 d . . .
H9 H 0.4456 0.8070 0.6975 0.049 Uiso 1 1 calc R . .
C10 C 0.5671(3) 0.81694(18) 0.7943(6) 0.0438(11) Uani 1 1 d . . .
H10 H 0.5553 0.8515 0.8346 0.053 Uiso 1 1 calc R . .
C11 C 0.6535(3) 0.79382(18) 0.8209(5) 0.0385(9) Uani 1 1 d . . .
C12 C 0.7229(3) 0.8196(2) 0.9119(6) 0.0504(13) Uani 1 1 d . . .
H12 H 0.7133 0.8543 0.9532 0.061 Uiso 1 1 calc R . .
C13 C 0.8019(3) 0.7954(2) 0.9398(6) 0.0542(14) Uani 1 1 d . . .
H13 H 0.8470 0.8130 1.0027 0.065 Uiso 1 1 calc R . .
C14 C 0.8190(3) 0.7442(2) 0.8773(6) 0.0517(13) Uani 1 1 d . . .
H14 H 0.8754 0.7277 0.8976 0.062 Uiso 1 1 calc R . .
C15 C 0.7536(3) 0.7183(2) 0.7868(5) 0.0417(10) Uani 1 1 d . . .
H15 H 0.7654 0.6842 0.7427 0.050 Uiso 1 1 calc R . .
C16 C 0.6692(2) 0.74236(15) 0.7594(5) 0.0317(8) Uani 1 1 d . . .
C17 C 0.5989(2) 0.71592(15) 0.6716(4) 0.0284(8) Uani 1 1 d . . .
H17 H 0.6094 0.6818 0.6267 0.034 Uiso 1 1 calc R . .
C18 C 0.1118(4) 0.5307(3) 0.3784(13) 0.120(4) Uani 1 1 d . . .
H18A H 0.0689 0.5128 0.3049 0.180 Uiso 1 1 calc R . .
H18B H 0.0857 0.5641 0.4169 0.180 Uiso 1 1 calc R . .
H18C H 0.1249 0.5081 0.4742 0.180 Uiso 1 1 calc R . .
C19 C 0.6173(3) 0.64378(14) 0.0687(5) 0.0283(7) Uani 1 1 d . . .
C20 C 0.7025(2) 0.64434(14) 0.1475(5) 0.0268(7) Uani 1 1 d . . .
C21 C 0.7501(2) 0.59910(14) 0.0964(5) 0.0271(7) Uani 1 1 d . . .
C22 C 0.6943(2) 0.56968(15) -0.0130(4) 0.0271(7) Uani 1 1 d . . .
C23 C 0.6103(3) 0.59788(14) -0.0285(4) 0.0279(7) Uani 1 1 d . . .
C24 C 0.5458(3) 0.68553(17) 0.0904(6) 0.0428(10) Uani 1 1 d . . .
H24A H 0.5431 0.6962 0.2074 0.064 Uiso 1 1 calc R . .
H24B H 0.4873 0.6713 0.0563 0.064 Uiso 1 1 calc R . .
H24C H 0.5606 0.7163 0.0216 0.064 Uiso 1 1 calc R . .
C25 C 0.7366(3) 0.68700(16) 0.2593(6) 0.0427(10) Uani 1 1 d . . .
H25A H 0.6855 0.7069 0.3046 0.064 Uiso 1 1 calc R . .
H25B H 0.7756 0.7109 0.1959 0.064 Uiso 1 1 calc R . .
H25C H 0.7710 0.6712 0.3506 0.064 Uiso 1 1 calc R . .
C26 C 0.8455(3) 0.5857(2) 0.1429(6) 0.0425(10) Uani 1 1 d . . .
H26A H 0.8549 0.5475 0.1320 0.064 Uiso 1 1 calc R . .
H26B H 0.8568 0.5964 0.2582 0.064 Uiso 1 1 calc R . .
H26C H 0.8872 0.6044 0.0690 0.064 Uiso 1 1 calc R . .
C27 C 0.7191(3) 0.51906(16) -0.0981(5) 0.0400(10) Uani 1 1 d . . .
H27A H 0.6649 0.4976 -0.1140 0.060 Uiso 1 1 calc R . .
H27B H 0.7624 0.4996 -0.0294 0.060 Uiso 1 1 calc R . .
H27C H 0.7462 0.5269 -0.2063 0.060 Uiso 1 1 calc R . .
C28 C 0.5308(3) 0.58097(18) -0.1298(5) 0.0381(9) Uani 1 1 d . . .
H28A H 0.5301 0.5424 -0.1386 0.057 Uiso 1 1 calc R . .
H28B H 0.5351 0.5964 -0.2412 0.057 Uiso 1 1 calc R . .
H28C H 0.4753 0.5930 -0.0760 0.057 Uiso 1 1 calc R . .
C29 C 0.0453(5) 0.6359(3) 0.7087(15) 0.110(3) Uani 1 1 d . . .
H29A H 0.0825 0.6438 0.6097 0.132 Uiso 1 1 calc R . .
H29B H 0.0445 0.6675 0.7810 0.132 Uiso 1 1 calc R . .
Cl3 Cl 0.09214(19) 0.58112(11) 0.8190(4) 0.1254(10) Uani 1 1 d . . .
Cl4 Cl -0.06738(13) 0.61944(10) 0.6462(3) 0.1037(7) 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 O2 1.779(2) 2_665 ?
Ti1 O3 1.816(2) . ?
Ti1 Cl1 2.3032(11) . ?
Ti1 C23 2.331(3) . ?
Ti1 C22 2.343(3) . ?
Ti1 C19 2.379(3) . ?
Ti1 C21 2.385(3) . ?
Ti1 C20 2.400(3) . ?
O1 C1 1.390(5) . ?
O1 C18 1.419(7) . ?
O2 C2 1.400(4) . ?
O2 Ti1 1.779(2) 2_665 ?
O3 C3 1.389(4) . ?
O4 C7 1.406(4) . ?
O4 C4 1.426(4) . ?
O5 C1 1.424(4) . ?
O5 C5 1.425(4) . ?
O6 C6 1.429(4) . ?
O6 C7 1.432(4) . ?
C1 C2 1.533(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.523(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.506(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.523(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.534(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.503(5) . ?
C7 H7 1.0000 . ?
C8 C17 1.361(5) . ?
C8 C9 1.412(5) . ?
C9 C10 1.335(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(7) . ?
C10 H10 0.9500 . ?
C11 C16 1.413(6) . ?
C11 C12 1.423(6) . ?
C12 C13 1.341(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.405(5) . ?
C19 C20 1.415(5) . ?
C19 C24 1.508(5) . ?
C20 C21 1.407(5) . ?
C20 C25 1.493(5) . ?
C21 C22 1.419(5) . ?
C21 C26 1.504(5) . ?
C22 C23 1.442(5) . ?
C22 C27 1.499(5) . ?
C23 C28 1.495(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl3 1.786(10) . ?
C29 Cl4 1.795(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
