#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020237.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_4020237
loop_
_publ_author_name
'M.G. Davlieva'
'S.V. Lindeman'
'I.S. Neretin'
'J.K. Kochi'
_publ_section_title
;
Isolation, X-ray Structures, and Electronic Spectra of Reactive Intermediates
in Friedel-Crafts Acylations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4013
_journal_page_last               4021
_journal_paper_doi               10.1021/jo0501588
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H16 Cl8 O2 Ti2'
_chemical_formula_sum            'C18 H16 Cl8 O2 Ti2'
_chemical_formula_weight         643.70
_chemical_name_common            'hydrindone * TiCl4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.185(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5649(15)
_cell_length_b                   12.261(2)
_cell_length_c                   11.769(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1208.0(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.770
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 -0.19040(7) -0.04552(4) 1.39526(6) 0.0314(2) Uani 1 1 d . . .
Cl1 Cl -0.24333(13) -0.21292(7) 1.32370(10) 0.0512(3) Uani 1 1 d . . .
Cl2 Cl 0.06016(10) -0.12276(6) 1.52062(8) 0.0336(3) Uani 1 1 d . . .
Cl3 Cl -0.31080(11) -0.06364(8) 1.54508(9) 0.0437(3) Uani 1 1 d . . .
Cl4 Cl -0.38857(11) 0.04400(8) 1.28240(9) 0.0451(3) Uani 1 1 d . . .
O1 O -0.0497(3) -0.01681(18) 1.2801(2) 0.0337(6) Uani 1 1 d . . .
C1 C 0.2278(4) -0.0441(3) 1.1017(3) 0.0358(9) Uani 1 1 d . . .
C2 C 0.1193(4) 0.0174(3) 1.1469(3) 0.0290(8) Uani 1 1 d . . .
C3 C 0.0820(4) 0.1247(3) 1.1112(3) 0.0349(9) Uani 1 1 d . . .
H3A H 0.0077 0.1663 1.1427 0.042 Uiso 1 1 calc R . .
C4 C 0.1564(5) 0.1680(3) 1.0290(3) 0.0427(10) Uani 1 1 d . . .
H4A H 0.1343 0.2409 1.0033 0.051 Uiso 1 1 calc R . .
C5 C 0.2643(5) 0.1057(4) 0.9830(4) 0.0470(11) Uani 1 1 d . . .
H5A H 0.3157 0.1372 0.9268 0.056 Uiso 1 1 calc R . .
C6 C 0.2975(4) 0.0010(3) 1.0168(4) 0.0433(10) Uani 1 1 d . . .
H6A H 0.3681 -0.0412 0.9822 0.052 Uiso 1 1 calc R . .
C7 C 0.2478(5) -0.1560(3) 1.1559(4) 0.0470(10) Uani 1 1 d . . .
H7A H 0.3595 -0.1678 1.1979 0.056 Uiso 1 1 calc R . .
H7B H 0.2188 -0.2133 1.0959 0.056 Uiso 1 1 calc R . .
C8 C 0.1342(5) -0.1576(3) 1.2403(4) 0.0439(10) Uani 1 1 d . . .
H8B H 0.0534 -0.2160 1.2190 0.053 Uiso 1 1 calc R . .
H8C H 0.1940 -0.1703 1.3208 0.053 Uiso 1 1 calc R . .
C9 C 0.0560(4) -0.0480(3) 1.2299(3) 0.0318(8) 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 O1 2.026(2) . ?
Ti1 Cl4 2.2132(12) . ?
Ti1 Cl1 2.2286(11) . ?
Ti1 Cl3 2.2336(11) . ?
Ti1 Cl2 2.4526(10) 3_558 ?
Ti1 Cl2 2.5184(11) . ?
Cl2 Ti1 2.4526(10) 3_558 ?
O1 C9 1.242(4) . ?
C1 C6 1.383(5) . ?
C1 C2 1.387(4) . ?
C1 C7 1.508(5) . ?
C2 C3 1.397(5) . ?
C2 C9 1.454(5) . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.356(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.530(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.494(5) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
