#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301055.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_4301055
_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            'C7 H21 Cl2 N3 Ti'
_[local]_cod_chemical_formula_sum_orig 'C7 H21 Cl2 N3 Ti1'
_chemical_formula_moiety  ' C7 H21 Cl2 N3 Ti1 '
_cell_length_a  16.913(1)
_cell_angle_alpha  90
_cell_length_b  9.101(1)
_cell_angle_beta  128.78(5)
_cell_length_c  12.044(1)
_cell_angle_gamma  90
_cell_volume  1445.1
_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  266.07
_cell_measurement_temperature  175
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.22
_diffrn_ambient_temperature  175
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 1.0000 0.48069(5) 0.2500 0.0300 1.0000 Uani
Cl1 0.89576(4) 0.38105(7) 0.01857(5) 0.0530 1.0000 Uani
N1 1.00000(1) 0.6645(3) 0.25000(1) 0.0560 1.0000 Uani
N2 0.87263(12) 0.44813(18) 0.25425(18) 0.0400 1.0000 Uani
C1 1.0277(3) 0.8207(4) 0.2870(5) 0.0641 0.5000 Uani
C2 0.9673(4) 0.8902(3) 0.3178(6) 0.1176 1.0000 Uani
C3 0.77790(16) 0.5250(3) 0.1410(3) 0.0577 1.0000 Uani
C4 0.85044(19) 0.2951(3) 0.2640(3) 0.0611 1.0000 Uani
H1 0.89677 0.4901 0.33476 0.0511 1.0000 Uiso
H11 1.0980 0.8324 0.3786 0.0693 0.5000 Uiso
H21 0.9877 0.9957 0.3423 0.1806 0.5000 Uiso
H22 0.9787 0.8395 0.4004 0.1806 0.5000 Uiso
H23 0.8939 0.8841 0.2329 0.1806 0.5000 Uiso
H211 0.9485 0.9960 0.2925 0.1806 0.5000 Uiso
H212 1.0352 0.8828 0.4141 0.1806 0.5000 Uiso
H213 0.9154 0.8395 0.3189 0.1806 0.5000 Uiso
H31 0.72483 0.5040 0.1515 0.0721 1.0000 Uiso
H32 0.79067 0.6332 0.1490 0.0721 1.0000 Uiso
H33 0.75402 0.4898 0.0458 0.0721 1.0000 Uiso
H41 0.79190 0.2920 0.2653 0.0813 1.0000 Uiso
H42 0.91135 0.2501 0.3535 0.0813 1.0000 Uiso
H43 0.83295 0.2389 0.1799 0.0813 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 0.0281(2) 0.0299(2) 0.0268(3) 0.0000 0.01472(19) 0.0000
Cl1 0.0426(3) 0.0851(5) 0.0279(3) -0.0110(2) 0.0204(2) -0.0181(2)
N1 0.0590(16) 0.0314(13) 0.087(2) 0.0000 0.0500(16) 0.0000
N2 0.0343(8) 0.049(1) 0.0343(9) -0.0039(7) 0.0204(7) -0.0015(7)
C1 0.057(3) 0.035(2) 0.067(4) -0.0081(18) 0.022(3) -0.0011(17)
C2 0.220(5) 0.0452(17) 0.150(4) -0.0035(18) 0.147(4) 0.015(2)
C3 0.036(1) 0.0781(16) 0.0519(15) 0.0033(11) 0.024(1) 0.011(1)
C4 0.0558(13) 0.0627(15) 0.0681(17) 0.0022(12) 0.0404(12) -0.0135(11)
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 . 2.3544(5)  yes
Ti1 . Cl1 5_755 2.3544(5)  yes
Ti1 . N1 . 1.672(2)  yes
Ti1 . N2 . 2.2067(17)  yes
Ti1 . N2 5_755 2.2067(17)  yes
N1 . C1 . 1.476(5)  yes
N1 . C1 5_755 1.476(5)  yes
N2 . C3 . 1.476(3)  yes
N2 . C4 . 1.466(3)  yes
N2 . H1 . 0.870  no
Cl1 . H1 6_564 2.51  no
C1 . C2 . 1.433(4)  yes
C1 . C2 5_755 1.461(4)  yes