#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300675.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_4300675
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517927
_journal_year                    2006
_chemical_formula_sum            'C36 H28 Cl2 O2 P2 Ti'
_chemical_formula_weight         673.32
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.802(4)
_cell_length_b                   14.284(4)
_cell_length_c                   20.904(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3225.3(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.387
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4300675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Ti Ti 0.38208(8) 0.45040(6) 0.34847(4) 0.0412(2) Uani 1 1 d . . .
Cl1 Cl 0.23167(12) 0.50950(10) 0.41657(6) 0.0587(3) Uani 1 1 d . . .
Cl2 Cl 0.24665(17) 0.41630(12) 0.26873(8) 0.0717(4) Uani 1 1 d . . .
P1 P 0.41401(11) 0.62507(8) 0.30867(5) 0.0423(3) Uani 1 1 d . . .
O1 O 0.5259(3) 0.4474(2) 0.29881(16) 0.0484(7) Uani 1 1 d . . .
P2 P 0.55177(11) 0.47967(8) 0.44312(5) 0.0417(3) Uani 1 1 d . . .
O2 O 0.4050(3) 0.3355(2) 0.38638(16) 0.0479(7) Uani 1 1 d . . .
C1 C 0.5946(5) 0.5111(4) 0.2675(2) 0.0462(10) Uani 1 1 d . . .
C2 C 0.7052(5) 0.4848(5) 0.2384(3) 0.0593(13) Uani 1 1 d . . .
H2A H 0.7328 0.4232 0.2407 0.071 Uiso 1 1 calc R . .
C3 C 0.7733(6) 0.5513(6) 0.2059(3) 0.0687(15) Uani 1 1 d . . .
H3A H 0.8471 0.5338 0.1864 0.082 Uiso 1 1 calc R . .
C4 C 0.7343(6) 0.6441(5) 0.2018(3) 0.0669(15) Uani 1 1 d . . .
H4A H 0.7807 0.6877 0.1791 0.080 Uiso 1 1 calc R . .
C5 C 0.6269(6) 0.6706(4) 0.2316(3) 0.0586(13) Uani 1 1 d . . .
H5A H 0.6016 0.7327 0.2296 0.070 Uiso 1 1 calc R . .
C6 C 0.5540(5) 0.6050(3) 0.2654(2) 0.0466(10) Uani 1 1 d . . .
C7 C 0.3227(3) 0.6572(4) 0.18417(15) 0.0675(16) Uani 1 1 d G . .
H7A H 0.4010 0.6411 0.1694 0.081 Uiso 1 1 calc R . .
C8 C 0.2287(4) 0.6776(4) 0.14094(12) 0.0791(19) Uani 1 1 d G . .
H8A H 0.2441 0.6751 0.0972 0.095 Uiso 1 1 calc R . .
C9 C 0.1116(3) 0.7016(4) 0.16308(18) 0.0727(17) Uani 1 1 d G . .
H9A H 0.0487 0.7153 0.1342 0.087 Uiso 1 1 calc R . .
C10 C 0.0885(3) 0.7054(3) 0.22844(19) 0.0729(17) Uani 1 1 d G . .
H10A H 0.0102 0.7215 0.2433 0.088 Uiso 1 1 calc R . .
C11 C 0.1825(3) 0.6850(3) 0.27167(13) 0.0576(13) Uani 1 1 d G . .
H11A H 0.1671 0.6876 0.3154 0.069 Uiso 1 1 calc R . .
C12 C 0.2996(3) 0.6610(3) 0.24954(14) 0.0447(10) Uani 1 1 d G . .
C13 C 0.4797(5) 0.8113(3) 0.33741(15) 0.0719(17) Uani 1 1 d G . .
H13A H 0.4912 0.8197 0.2937 0.086 Uiso 1 1 calc R . .
C14 C 0.5058(6) 0.8839(2) 0.3796(2) 0.094(3) Uani 1 1 d G . .
H14A H 0.5348 0.9409 0.3641 0.113 Uiso 1 1 calc R . .
C15 C 0.4886(6) 0.8713(3) 0.4449(2) 0.090(2) Uani 1 1 d G . .
H15A H 0.5061 0.9199 0.4732 0.108 Uiso 1 1 calc R . .
C16 C 0.4453(6) 0.7862(3) 0.46808(13) 0.080(2) Uani 1 1 d G . .
H16A H 0.4338 0.7778 0.5118 0.096 Uiso 1 1 calc R . .
C17 C 0.4192(4) 0.7136(2) 0.42589(16) 0.0617(14) Uani 1 1 d G . .
H17A H 0.3903 0.6566 0.4414 0.074 Uiso 1 1 calc R . .
C18 C 0.4364(4) 0.7262(2) 0.36055(14) 0.0485(10) Uani 1 1 d G . .
C21 C 0.4774(4) 0.2984(3) 0.4335(2) 0.0423(9) Uani 1 1 d . . .
C22 C 0.4706(5) 0.2034(4) 0.4474(3) 0.0498(10) Uani 1 1 d . . .
H22A H 0.4171 0.1645 0.4248 0.060 Uiso 1 1 calc R . .
C23 C 0.5452(6) 0.1677(4) 0.4957(3) 0.0568(12) Uani 1 1 d . . .
H23A H 0.5419 0.1042 0.5053 0.068 Uiso 1 1 calc R . .
C24 C 0.6239(6) 0.2252(4) 0.5296(3) 0.0592(13) Uani 1 1 d . . .
H24A H 0.6728 0.2001 0.5620 0.071 Uiso 1 1 calc R . .
C25 C 0.6308(5) 0.3202(4) 0.5158(2) 0.0525(11) Uani 1 1 d . . .
H25A H 0.6838 0.3590 0.5387 0.063 Uiso 1 1 calc R . .
C26 C 0.5556(4) 0.3572(3) 0.4661(2) 0.0432(9) Uani 1 1 d . . .
C27 C 0.7927(3) 0.4388(2) 0.4010(2) 0.0634(14) Uani 1 1 d G . .
H27A H 0.7753 0.3768 0.4113 0.076 Uiso 1 1 calc R . .
C28 C 0.9053(3) 0.4620(3) 0.3731(2) 0.083(2) Uani 1 1 d G . .
H28A H 0.9634 0.4156 0.3646 0.099 Uiso 1 1 calc R . .
C29 C 0.9312(3) 0.5547(4) 0.3578(2) 0.085(2) Uani 1 1 d G . .
H29A H 1.0066 0.5702 0.3391 0.102 Uiso 1 1 calc R . .
C30 C 0.8445(4) 0.6241(3) 0.3704(2) 0.076(2) Uani 1 1 d G . .
H30A H 0.8618 0.6861 0.3601 0.092 Uiso 1 1 calc R . .
C31 C 0.7318(3) 0.6009(2) 0.39830(19) 0.0600(13) Uani 1 1 d G . .
H31A H 0.6737 0.6474 0.4067 0.072 Uiso 1 1 calc R . .
C32 C 0.7059(3) 0.5083(2) 0.41361(16) 0.0476(10) Uani 1 1 d G . .
C33 C 0.6294(3) 0.5926(3) 0.54679(18) 0.0680(15) Uani 1 1 d G . .
H33A H 0.7035 0.6014 0.5249 0.082 Uiso 1 1 calc R . .
C34 C 0.6121(4) 0.6336(3) 0.60644(19) 0.084(2) Uani 1 1 d G . .
H34A H 0.6747 0.6697 0.6245 0.100 Uiso 1 1 calc R . .
C35 C 0.5014(5) 0.6206(4) 0.63910(16) 0.083(2) Uani 1 1 d G . .
H35A H 0.4898 0.6480 0.6790 0.099 Uiso 1 1 calc R . .
C36 C 0.4079(4) 0.5666(4) 0.61209(18) 0.084(2) Uani 1 1 d G . .
H36A H 0.3338 0.5579 0.6339 0.100 Uiso 1 1 calc R . .
C37 C 0.4252(3) 0.5256(3) 0.55244(17) 0.0712(16) Uani 1 1 d G . .
H37A H 0.3627 0.4895 0.5344 0.085 Uiso 1 1 calc R . .
C38 C 0.5360(3) 0.5387(3) 0.51978(13) 0.0494(10) Uani 1 1 d G . .
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
Ti O2 1.839(4) . ?
Ti O1 1.869(4) . ?
Ti Cl2 2.2707(16) . ?
Ti Cl1 2.3192(16) . ?
Ti P1 2.6527(16) . ?
Ti P2 2.7293(15) . ?
P1 C6 1.786(5) . ?
P1 C12 1.822(3) . ?
P1 C18 1.822(3) . ?
O1 C1 1.345(6) . ?
P2 C26 1.815(5) . ?
P2 C38 1.819(3) . ?
P2 C32 1.822(3) . ?
O2 C21 1.365(6) . ?
C1 C2 1.392(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.379(10) . ?
C3 C4 1.394(11) . ?
C4 C5 1.370(9) . ?
C5 C6 1.412(7) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C21 C26 1.373(7) . ?
C21 C22 1.389(7) . ?
C22 C23 1.388(8) . ?
C23 C24 1.379(9) . ?
C24 C25 1.390(8) . ?
C25 C26 1.420(7) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
