#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4062453.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_4062453
_journal_name_full  'Organometallics'
_journal_year      2003
_chemical_name_common  '[{TiCl(C7H12N3)(NtBu)}2]'
_chemical_formula_moiety  'C22 H42 Cl2 N8 Ti2'
_chemical_formula_structural  'C22 H42 Cl2 N8 Ti2'
_chemical_formula_sum  'C22 H42 Cl2 N8 Ti2'
_chemical_formula_weight  585.34
_symmetry_cell_setting  monoclinic
_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a  17.8443(11)
_cell_length_b  9.1562(4)
_cell_length_c  19.2712(10)
_cell_angle_alpha  90
_cell_angle_beta  115.112(2)
_cell_angle_gamma  90
_cell_volume  2851.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.364
_diffrn_ambient_temperature  173(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
Ti Ti 0.05010(2) 0.04963(4) 0.07426(2) 0.01981(14) Uani 1 1 d . . .
Cl Cl -0.01634(4) 0.21898(6) 0.11917(3) 0.03602(18) Uani 1 1 d . . .
N1 N 0.13356(11) -0.0026(2) 0.18525(10) 0.0268(4) Uani 1 1 d . . .
N2 N 0.16925(11) 0.0103(2) 0.08936(10) 0.0271(4) Uani 1 1 d . . .
N3 N 0.26827(11) -0.0854(2) 0.20744(11) 0.0308(5) Uani 1 1 d . . .
N4 N -0.01396(10) -0.11347(18) 0.03255(10) 0.0210(4) Uani 1 1 d . . .
C1 C 0.19394(13) -0.0282(2) 0.16261(13) 0.0242(5) Uani 1 1 d . A .
C5 C 0.32739(14) -0.1134(3) 0.17466(15) 0.0398(6) Uani 1 1 d . A .
H5A H 0.3629 -0.1976 0.201 0.048 Uiso 1 1 calc R . .
H5B H 0.3634 -0.0271 0.1822 0.048 Uiso 1 1 calc R . .
C6 C 0.28134(15) -0.1457(3) 0.09003(15) 0.0402(6) Uani 1 1 d . . .
H6A H 0.2507 -0.2389 0.0828 0.048 Uiso 1 1 calc R A .
H6B H 0.3213 -0.1565 0.0672 0.048 Uiso 1 1 calc R . .
C7 C 0.22089(15) -0.0230(3) 0.04969(15) 0.0358(6) Uani 1 1 d . A .
H7A H 0.2521 0.0654 0.0481 0.043 Uiso 1 1 calc R . .
H7B H 0.1853 -0.0522 -0.0037 0.043 Uiso 1 1 calc R . .
C8 C -0.03162(13) -0.2497(2) 0.06502(12) 0.0248(5) Uani 1 1 d . A .
C9 C -0.09945(15) -0.3363(2) 0.00093(14) 0.0346(6) Uani 1 1 d . . .
H9A H -0.0806 -0.3615 -0.0385 0.052 Uiso 1 1 calc R A .
H9B H -0.1497 -0.2768 -0.0219 0.052 Uiso 1 1 calc R . .
H9C H -0.1114 -0.4259 0.0222 0.052 Uiso 1 1 calc R . .
C10 C -0.06051(16) -0.2111(3) 0.12635(14) 0.0369(6) Uani 1 1 d . . .
H10A H -0.1114 -0.1531 0.1036 0.055 Uiso 1 1 calc R A .
H10B H -0.0174 -0.1544 0.1669 0.055 Uiso 1 1 calc R . .
H10C H -0.0714 -0.3009 0.1482 0.055 Uiso 1 1 calc R . .
C11 C 0.04767(15) -0.3401(3) 0.09888(16) 0.0400(6) Uani 1 1 d . . .
H11A H 0.0654 -0.3638 0.0585 0.06 Uiso 1 1 calc R A .
H11B H 0.0374 -0.4305 0.1206 0.06 Uiso 1 1 calc R . .
H11C H 0.0912 -0.2839 0.1393 0.06 Uiso 1 1 calc R . .
C2 C 0.14878(15) -0.0318(3) 0.26393(13) 0.0341(6) Uani 0.893(7) 1 d P A 1
H2A H 0.1292 -0.1314 0.2676 0.041 Uiso 0.893(7) 1 calc PR A 1
H2B H 0.117 0.0383 0.28 0.041 Uiso 0.893(7) 1 calc PR A 1
C3 C 0.23924(18) -0.0194(3) 0.31703(16) 0.0384(9) Uani 0.893(7) 1 d P A 1
H3A H 0.2485 -0.0506 0.3692 0.046 Uiso 0.893(7) 1 calc PR A 1
H3B H 0.2572 0.0835 0.3196 0.046 Uiso 0.893(7) 1 calc PR A 1
C4 C 0.28979(15) -0.1155(3) 0.28790(14) 0.0370(6) Uani 0.893(7) 1 d P A 1
H4A H 0.3495 -0.0968 0.3186 0.044 Uiso 0.893(7) 1 calc PR A 1
H4B H 0.279 -0.2196 0.2941 0.044 Uiso 0.893(7) 1 calc PR A 1
C2A C 0.14878(15) -0.0318(3) 0.26393(13) 0.0341(6) Uani 0.107(7) 1 d P A 2
H2A1 H 0.0972 -0.0684 0.2653 0.041 Uiso 0.107(7) 1 calc PR A 2
H2A2 H 0.1641 0.0605 0.2934 0.041 Uiso 0.107(7) 1 calc PR A 2
C3A C 0.2173(12) -0.143(3) 0.3019(11) 0.027(7) Uani 0.107(7) 1 d P A 2
H3A1 H 0.2338 -0.1423 0.3578 0.033 Uiso 0.107(7) 1 calc PR A 2
H3A2 H 0.1957 -0.2418 0.2826 0.033 Uiso 0.107(7) 1 calc PR A 2
C4A C 0.28979(15) -0.1155(3) 0.28790(14) 0.0370(6) Uani 0.107(7) 1 d P A 2
H4A1 H 0.3268 -0.2016 0.3042 0.044 Uiso 0.107(7) 1 calc PR A 2
H4A2 H 0.3204 -0.0311 0.3192 0.044 Uiso 0.107(7) 1 calc PR A 2
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
Ti 0.0176(2) 0.0209(2) 0.0200(2) -0.00011(14) 0.00711(17) 0.00150(15)
Cl 0.0325(3) 0.0388(3) 0.0386(4) -0.0084(2) 0.0169(3) 0.0077(3)
N1 0.0216(10) 0.0338(10) 0.0223(10) 0.0022(8) 0.0066(8) 0.0026(8)
N2 0.0194(10) 0.0361(10) 0.0263(11) 0.0053(8) 0.0101(8) 0.0045(8)
N3 0.0210(10) 0.0338(10) 0.0312(11) 0.0047(8) 0.0049(8) 0.0054(8)
N4 0.0197(9) 0.0204(9) 0.0241(10) 0.0019(7) 0.0103(8) 0.0030(7)
C1 0.0193(11) 0.0199(11) 0.0284(13) 0.0001(8) 0.0053(10) -0.0005(9)
C5 0.0236(13) 0.0402(14) 0.0521(17) 0.0099(12) 0.0127(12) 0.0093(11)
C6 0.0311(14) 0.0473(15) 0.0473(16) 0.0059(12) 0.0216(12) 0.0134(12)
C7 0.0283(13) 0.0467(15) 0.0386(15) 0.0089(11) 0.0203(12) 0.0091(11)
C8 0.0299(13) 0.0204(10) 0.0261(12) 0.0037(8) 0.0137(10) 0.0002(9)
C9 0.0415(14) 0.0253(12) 0.0370(14) -0.0013(10) 0.0167(11) -0.0081(11)
C10 0.0470(16) 0.0367(14) 0.0327(14) 0.0019(10) 0.0225(12) -0.0085(11)
C11 0.0396(15) 0.0258(12) 0.0507(17) 0.0104(11) 0.0153(13) 0.0058(11)
C2 0.0346(14) 0.0386(13) 0.0252(13) 0.0029(10) 0.0089(11) 0.0022(11)
C3 0.0395(17) 0.040(2) 0.0246(15) 0.0003(12) 0.0025(13) 0.0022(14)
C4 0.0330(13) 0.0345(13) 0.0304(14) 0.0041(10) 0.0009(11) 0.0051(11)
C2A 0.0346(14) 0.0386(13) 0.0252(13) 0.0029(10) 0.0089(11) 0.0022(11)
C3A 0.016(11) 0.047(16) 0.012(11) 0.014(9) -0.001(8) 0.009(10)
C4A 0.0330(13) 0.0345(13) 0.0304(14) 0.0041(10) 0.0009(11) 0.0051(11)
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
Ti N4 1.8447(17) . ?
Ti N4 1.9667(17) 5 ?
Ti N2 2.0519(18) . ?
Ti N1 2.0779(18) . ?
Ti Cl 2.3301(7) . ?
Ti C1 2.507(2) . ?
Ti Ti 2.8056(7) 5 ?
N1 C1 1.343(3) . ?
N1 C2 1.447(3) . ?
N2 C1 1.335(3) . ?
N2 C7 1.457(3) . ?
N3 C1 1.344(3) . ?
N3 C4 1.457(3) . ?
N3 C5 1.464(3) . ?
N4 C8 1.488(3) . ?
N4 Ti 1.9667(17) 5 ?
C5 C6 1.512(4) . ?
C6 C7 1.523(3) . ?
C8 C10 1.518(3) . ?
C8 C11 1.526(3) . ?
C8 C9 1.533(3) . ?
C2 C3 1.505(4) . ?
C3 C4 1.527(4) . ?
_cod_database_code 4062453