#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301057.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_4301057
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
New titanium imido synthons: syntheses and supramolecular structures
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
'N. Adams, H. R. Bigmore, T. L. Blundell, '
'C. L. Boyd, S. R. Dubberley, '
'A. J. Sealey, A. R. Cowley, '
'M. E. G. Skinner and P. Mountford'
_chemical_formula_sum            'C10 H14 Cl2 F5 N3 Ti'
_[local]_cod_chemical_formula_sum_orig ' C10 H14 Cl2 F5 N3 Ti1 '
_chemical_formula_moiety  ' C10 H14 Cl2 F5 N3 Ti1 '
_cell_length_a  15.696(3)
_cell_angle_alpha  90
_cell_length_b  15.569(1)
_cell_angle_beta  109.69(2)
_cell_length_c  6.7371(9)
_cell_angle_gamma  90
_cell_volume  1550.1(3)
_symmetry_cell_setting  'Monoclinic '
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'
 '-x,y,-z+1/2'
 'x,-y,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
_chemical_formula_weight  390.04
_cell_measurement_temperature  200
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.671
_diffrn_ambient_temperature  200
loop_
_atom_site_label
_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
Ti1 0.0000 -0.20170(4) 0.7500 0.0251 1.0000 Uani
Cl1 0.09906(5) -0.15376(5) 1.07447(11) 0.0363 1.0000 Uani
F1 -0.15240(12) -0.40633(13) 0.5278(3) 0.0450 1.0000 Uani
F2 -0.15230(16) -0.57823(14) 0.5305(4) 0.0550 1.0000 Uani
F3 0.0000 -0.66544(17) 0.7500 0.0609 1.0000 Uani
N1 0.0000 -0.3112(2) 0.7500 0.0298 1.0000 Uani
N2 -0.10605(15) -0.17331(15) 0.8866(4) 0.0281 1.0000 Uani
C1 0.0000 -0.3985(2) 0.7500 0.0247 1.0000 Uani
C2 -0.07672(19) -0.44724(19) 0.6398(4) 0.0298 1.0000 Uani
C3 -0.0770(2) -0.5353(2) 0.6405(5) 0.0355 1.0000 Uani
C4 0.0000 -0.5796(3) 0.7500 0.0389 1.0000 Uani
C5 -0.1248(2) -0.0802(2) 0.8901(6) 0.0432 1.0000 Uani
C6 -0.1924(2) -0.2207(2) 0.7936(5) 0.0370 1.0000 Uani
H21 -0.0822 -0.1922 1.0150 0.0373 1.0000 Uiso
H51 -0.0666 -0.0483 0.9529 0.0590 1.0000 Uiso
H52 -0.1645 -0.0698 0.9770 0.0590 1.0000 Uiso
H53 -0.1562 -0.0595 0.7430 0.0590 1.0000 Uiso
H61 -0.1796 -0.2835 0.7913 0.0494 1.0000 Uiso
H62 -0.2320 -0.2104 0.8804 0.0494 1.0000 Uiso
H63 -0.2237 -0.2000 0.6464 0.0494 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0254(4) 0.0167(4) 0.0350(4) 0.0000 0.0124(3) 0.0000
Cl1 0.0333(4) 0.0369(4) 0.0383(4) -0.0062(3) 0.0116(3) -0.0026(3)
F1 0.0300(9) 0.0466(11) 0.0517(11) -0.0016(9) 0.0047(8) 0.0016(8)
F2 0.0592(13) 0.0474(12) 0.0644(13) -0.020(1) 0.0288(11) -0.033(1)
F3 0.106(3) 0.0160(12) 0.078(2) 0.0000 0.054(2) 0.0000
N1 0.0296(17) 0.0230(16) 0.0384(18) 0.0000 0.0135(14) 0.0000
N2 0.0262(11) 0.0230(11) 0.0368(12) 0.0041(9) 0.0128(9) 0.0020(9)
C1 0.0272(17) 0.0201(17) 0.0292(17) 0.0000 0.0125(14) 0.0000
C2 0.0287(14) 0.0285(14) 0.0345(14) -0.0012(11) 0.0136(11) -0.002(1)
C3 0.0444(17) 0.0287(15) 0.0406(16) -0.0070(12) 0.0237(14) -0.0133(13)
C4 0.066(3) 0.0182(18) 0.046(2) 0.0000 0.036(2) 0.0000
C5 0.0460(18) 0.0242(15) 0.066(2) -0.0071(14) 0.0277(16) 0.0041(13)
C6 0.0289(14) 0.0321(15) 0.0530(18) 0.0026(14) 0.0178(13) -0.0021(12)
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 . Cl1 . 2.3373(7)  yes
Ti1 . Cl1 5_556 2.3373(7)  yes
Ti1 . N1 . 1.706(3)  yes
Ti1 . N2 . 2.201(2)  yes
Ti1 . N2 5_556 2.201(2)  yes
F1 . C2 . 1.335(3)  yes
F2 . C3 . 1.343(4)  yes
F3 . C4 . 1.336(5)  yes
N1 . C1 . 1.359(5)  yes
N2 . C5 . 1.482(4)  yes
N2 . C6 . 1.483(4)  yes
N2 . H21 . 0.870  no
C1 . C2 . 1.405(3)  yes
C1 . C2 5_556 1.405(3)  yes
C2 . C3 . 1.370(4)  yes
C3 . C4 . 1.371(4)  yes
_cod_database_code 4301057