#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301056.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_4301056
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
New titanium imido synthons: syntheses and supramolecular structures
;
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 H19 Cl2 N3 Ti1 '
_chemical_formula_moiety  ' C10 H19 Cl2 N3 Ti1 '
_cell_length_a  16.260(1)
_cell_angle_alpha  90
_cell_length_b  10.303(1)
_cell_angle_beta  131.01(1)
_cell_length_c  11.935(1)
_cell_angle_gamma  90
_cell_volume  1508.8
_symmetry_cell_setting  'Monoclinic '
_symmetry_space_group_name_H-M  'C 2/c'
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  300.08
_cell_measurement_temperature  150
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.321
_diffrn_ambient_temperature  150
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 0.5000 -0.01106(2) 0.2500 0.0179 1.0000 Uani
Cl1 0.39464(3) -0.10632(3) 0.01451(3) 0.0328 1.0000 Uani
N1 0.35899(8) -0.03095(11) 0.23667(11) 0.0276 1.0000 Uani
N2 0.5000 0.15417(13) 0.2500 0.0246 1.0000 Uani
C1 0.26453(11) 0.0503(2) 0.11935(17) 0.0477 1.0000 Uani
C2 0.32435(15) -0.16373(17) 0.2351(2) 0.0519 1.0000 Uani
C3 0.5000 0.28809(15) 0.2500 0.0212 1.0000 Uani
C4 0.5327(1) 0.35754(11) 0.18373(13) 0.0263 1.0000 Uani
C5 0.53292(11) 0.49204(12) 0.18502(15) 0.0301 1.0000 Uani
C6 0.5000 0.56024(16) 0.2500 0.0307 1.0000 Uani
H1 0.3859 -0.0005 0.3228 0.0379 1.0000 Uiso
H11 0.2903 0.1396 0.1230 0.0583 1.0000 Uiso
H12 0.2277 0.0107 0.0199 0.0583 1.0000 Uiso
H13 0.2118 0.0553 0.1360 0.0583 1.0000 Uiso
H21 0.3895 -0.2163 0.3151 0.0801 1.0000 Uiso
H22 0.2880 -0.2047 0.1364 0.0801 1.0000 Uiso
H23 0.2721 -0.1602 0.2525 0.0801 1.0000 Uiso
H41 0.5558 0.3098 0.1355 0.0365 1.0000 Uiso
H51 0.5571 0.5406 0.1385 0.0422 1.0000 Uiso
H61 0.5000 0.6573 0.2500 0.0398 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 0.02114(15) 0.01588(14) 0.01757(15) 0.0000 0.01303(12) 0.0000
Cl1 0.04109(19) 0.03839(19) 0.02424(16) -0.01102(11) 0.02377(15) -0.01633(12)
N1 0.0264(5) 0.0331(5) 0.0278(5) -0.0079(4) 0.0197(4) -0.0067(4)
N2 0.0235(6) 0.0211(6) 0.0282(7) 0.0000 0.0166(6) 0.0000
C1 0.0212(6) 0.0764(11) 0.0369(7) 0.0004(7) 0.0153(6) 0.0049(6)
C2 0.064(1) 0.0451(9) 0.0757(12) -0.0209(8) 0.059(1) -0.0267(8)
C3 0.0187(7) 0.0189(7) 0.0214(7) 0.0000 0.0112(6) 0.0000
C4 0.0305(6) 0.0242(5) 0.0295(6) -0.0017(4) 0.0220(5) -0.0008(4)
C5 0.0380(7) 0.0238(6) 0.0357(6) 0.0020(4) 0.0274(6) -0.0028(4)
C6 0.0379(9) 0.0175(7) 0.0365(9) 0.0000 0.0243(8) 0.0000
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 . 2.3406(3)  yes
Ti1 . Cl1 5_655 2.3406(3)  yes
Ti1 . N1 . 2.201(1)  yes
Ti1 . N1 5_655 2.201(1)  yes
Ti1 . N2 . 1.7024(14)  yes
N1 . C1 . 1.482(2)  yes
N1 . C2 . 1.4748(18)  yes
N1 . H1 . 0.870  no
N2 . C3 . 1.380(2)  yes
C3 . C4 . 1.4040(14)  yes
C3 . C4 5_655 1.4040(14)  yes
C4 . C5 . 1.3858(17)  yes
C5 . C6 . 1.3881(16)  yes