#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:59:35 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300333.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_4300333
loop_
_publ_author_name
'Adams, Nico'
'Bigmore, Helen R.'
'Blundell, Timothy L.'
'Boyd, Catherine L.'
'Dubberley, Stuart R.'
'Sealey, Andrew J.'
'Cowley, Andrew R.'
'Skinner, Michael E. G.'
'Mountford, Philip'
_publ_section_title
;
 New Titanium Imido Synthons: Syntheses and Supramolecular Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2882
_journal_page_last               2894
_journal_paper_doi               10.1021/ic050011z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C10 H15 Cl6 N3 Ti1 . 0.5 (C6 H6) '
_chemical_formula_sum            'C13 H18 Cl6 N3 Ti'
_chemical_formula_weight         476.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.6105(9)
_cell_angle_beta                 90.7721(8)
_cell_angle_gamma                106.112(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3945(1)
_cell_length_b                   12.7544(2)
_cell_length_c                   12.9622(2)
_cell_measurement_temperature    150
_cell_volume                     1046.45
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.513
_cod_duplicate_entry             4301058
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        ' C13 H18 Cl6 N3 Ti1 '
_cod_database_code               4300333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Ti1 Ti 0.03381(5) 0.02529(3) 0.25870(3) 0.0166 1.0000 Uani .
N1 N 0.2427(2) 0.14358(17) 0.30819(16) 0.0217 1.0000 Uani .
N2 N 0.1120(3) -0.09902(17) 0.31267(16) 0.0230 1.0000 Uani .
N3 N -0.1244(2) 0.10460(17) 0.18304(16) 0.0228 1.0000 Uani .
C1 C 0.3980(3) 0.24660(18) 0.35655(18) 0.0190 1.0000 Uani .
C2 C 0.5014(3) 0.28360(19) 0.46549(18) 0.0204 1.0000 Uani .
C3 C 0.6576(3) 0.3892(2) 0.51454(19) 0.0242 1.0000 Uani .
C4 C 0.7136(3) 0.4616(2) 0.4583(2) 0.0257 1.0000 Uani .
C5 C 0.6146(3) 0.42616(19) 0.3514(2) 0.0236 1.0000 Uani .
C6 C 0.4613(3) 0.31910(19) 0.29918(18) 0.0205 1.0000 Uani .
C7 C -0.0380(4) -0.2182(2) 0.2756(2) 0.0353 1.0000 Uani .
C8 C 0.2967(3) -0.1192(2) 0.2838(2) 0.0335 1.0000 Uani .
C9 C -0.3259(3) 0.0309(3) 0.1322(2) 0.0388 1.0000 Uani .
C10 C -0.1112(4) 0.2334(2) 0.2589(2) 0.0321 1.0000 Uani .
Cl1 Cl 0.02846(9) -0.11429(5) 0.06822(5) 0.0305 1.0000 Uani .
Cl2 Cl -0.16605(8) 0.05330(6) 0.39934(5) 0.0298 1.0000 Uani .
Cl3 Cl 0.42852(8) 0.19431(5) 0.53476(5) 0.0291 1.0000 Uani .
Cl4 Cl 0.78693(9) 0.43322(6) 0.64620(5) 0.0360 1.0000 Uani .
Cl5 Cl 0.68878(9) 0.51610(6) 0.28248(6) 0.0364 1.0000 Uani .
Cl6 Cl 0.34607(8) 0.27055(5) 0.16239(5) 0.0285 1.0000 Uani .
H1 H 0.1255 -0.05851 0.38769 0.0284 1.0000 Uiso .
H2 H -0.0632 0.10313 0.12584 0.0289 1.0000 Uiso .
H41 H 0.8244 0.5386 0.4949 0.0279 1.0000 Uiso .
H71 H -0.1622 -0.2040 0.2953 0.0433 1.0000 Uiso .
H72 H -0.0032 -0.2625 0.3164 0.0433 1.0000 Uiso .
H73 H -0.0500 -0.2686 0.1901 0.0433 1.0000 Uiso .
H81 H 0.3975 -0.0384 0.3090 0.0433 1.0000 Uiso .
H82 H 0.3320 -0.1634 0.3246 0.0433 1.0000 Uiso .
H83 H 0.2852 -0.1694 0.1983 0.0433 1.0000 Uiso .
H91 H -0.3338 -0.0561 0.0811 0.0449 1.0000 Uiso .
H92 H -0.4030 0.0343 0.1957 0.0449 1.0000 Uiso .
H93 H -0.3766 0.0646 0.0856 0.0449 1.0000 Uiso .
H101 H 0.0250 0.2826 0.2929 0.0414 1.0000 Uiso .
H102 H -0.1880 0.2372 0.3226 0.0414 1.0000 Uiso .
H103 H -0.1616 0.2675 0.2125 0.0414 1.0000 Uiso .
C11 C -0.0390(12) 0.4258(7) 0.0496(7) 0.0584(18) 0.5000 Uiso .
C12 C 0.1325(13) 0.4994(11) 0.0446(11) 0.093(3) 0.5000 Uiso .
C13 C 0.1293(13) 0.5718(9) -0.013(1) 0.083(3) 0.5000 Uiso .
C14 C -0.0484(11) 0.5608(6) -0.0595(6) 0.0498(15) 0.5000 Uiso .
C15 C -0.2146(13) 0.4863(11) -0.0568(11) 0.101(4) 0.5000 Uiso .
C16 C -0.2119(13) 0.4233(12) 0.0034(12) 0.112(4) 0.5000 Uiso .
H111 H -0.0395 0.3720 0.0873 0.0704 0.5000 Uiso .
H121 H 0.2552 0.5021 0.0805 0.1116 0.5000 Uiso .
H131 H 0.2490 0.6276 -0.019 0.0999 0.5000 Uiso .
H141 H -0.0529 0.6129 -0.0985 0.0597 0.5000 Uiso .
H151 H -0.3367 0.4778 -0.0984 0.1209 0.5000 Uiso .
H161 H -0.3343 0.3749 0.0153 0.1364 0.5000 Uiso .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . N1 . 1.7079(18) yes
Ti1 . N2 . 2.1894(18) yes
Ti1 . N3 . 2.1992(18) yes
Ti1 . Cl1 . 2.3293(6) yes
Ti1 . Cl2 . 2.3319(6) yes
N1 . C1 . 1.367(3) yes
N2 . C7 . 1.480(3) yes
N2 . C8 . 1.483(3) yes
N2 . H1 . 0.870 yes
N3 . C9 . 1.483(3) yes
N3 . C10 . 1.479(3) yes
N3 . H2 . 0.870 yes
C1 . C2 . 1.413(3) yes
C1 . C6 . 1.411(3) yes
C2 . C3 . 1.388(3) yes
C2 . Cl3 . 1.718(2) yes
C3 . C4 . 1.391(3) yes
C3 . Cl4 . 1.724(2) yes
C4 . C5 . 1.382(3) yes
C5 . C6 . 1.389(3) yes
C5 . Cl5 . 1.721(2) yes
C6 . Cl6 . 1.724(2) yes
Cl1 . H2 2_555 2.5922 yes
Cl2 . H1 2_556 2.7428 yes
Ti1 . Ti1 2_555 6.4527(7) yes
Ti1 . Ti1 2_556 6.5720(7) yes
C3 . C5 2_666 3.436(3) yes
C11 . C12 . 1.374(8) yes
C11 . C16 . 1.390(8) yes
C12 . C13 . 1.415(8) yes
C13 . C14 . 1.385(8) yes
C14 . C15 . 1.341(8) yes
C15 . C16 . 1.343(8) yes
