#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061147.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_4061147
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049545i
_journal_year                    2004
_chemical_formula_sum            'C11 H23 Cl2 N4 P Ti'
_chemical_formula_weight         361.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.376(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6498(14)
_cell_length_b                   11.349(3)
_cell_length_c                   18.049(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1757.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.365
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ti1 Ti 0.84907(8) 0.21518(6) 0.08551(3) 0.0596(3) Uani 1 1 d . . .
Cl1 Cl 0.8136(2) 0.36939(12) 0.16413(7) 0.1194(6) Uani 1 1 d . . .
Cl2 Cl 1.11666(15) 0.18465(14) 0.10699(8) 0.1026(5) Uani 1 1 d . . .
P1 P 0.76340(10) 0.30993(8) -0.08910(4) 0.0495(3) Uani 1 1 d . . .
N1 N 0.8216(4) 0.2799(3) -0.00377(16) 0.0625(8) Uani 1 1 d . . .
N2 N 0.6884(5) 0.4415(3) -0.09253(18) 0.0785(10) Uani 1 1 d . . .
N3 N 0.9108(4) 0.2920(4) -0.13647(19) 0.0788(11) Uani 1 1 d . . .
N4 N 0.6296(3) 0.2274(3) -0.13422(15) 0.0522(7) Uani 1 1 d . . .
C1 C 0.8312(7) 0.0236(5) 0.1406(4) 0.0984(17) Uani 1 1 d . . .
H1A H 0.9164 -0.0208 0.1688 0.118 Uiso 1 1 calc R . .
C2 C 0.7842(10) 0.0192(5) 0.0612(4) 0.123(3) Uani 1 1 d . . .
H2A H 0.8254 -0.0328 0.0250 0.147 Uiso 1 1 calc R . .
C3 C 0.6473(9) 0.0855(6) 0.0501(3) 0.110(2) Uani 1 1 d . . .
H3A H 0.5765 0.0897 0.0032 0.132 Uiso 1 1 calc R . .
C4 C 0.6168(7) 0.1280(6) 0.1155(4) 0.1111(19) Uani 1 1 d . . .
H4A H 0.5221 0.1707 0.1240 0.133 Uiso 1 1 calc R . .
C5 C 0.7265(8) 0.0894(5) 0.1689(3) 0.0953(16) Uani 1 1 d . . .
H5A H 0.7268 0.1047 0.2223 0.114 Uiso 1 1 calc R . .
C6 C 0.7123(15) 0.5235(5) -0.0325(4) 0.225(7) Uani 1 1 d . . .
H6A H 0.7500 0.4826 0.0128 0.338 Uiso 1 1 calc R . .
H6B H 0.6155 0.5617 -0.0268 0.338 Uiso 1 1 calc R . .
H6C H 0.7875 0.5813 -0.0430 0.338 Uiso 1 1 calc R . .
C7 C 0.6334(9) 0.4981(5) -0.1646(3) 0.122(2) Uani 1 1 d . . .
H7A H 0.6202 0.4394 -0.2032 0.183 Uiso 1 1 calc R . .
H7B H 0.7086 0.5553 -0.1760 0.183 Uiso 1 1 calc R . .
H7C H 0.5355 0.5364 -0.1615 0.183 Uiso 1 1 calc R . .
C8 C 0.8961(6) 0.3039(6) -0.2176(3) 0.1013(18) Uani 1 1 d . . .
H8A H 0.7886 0.2959 -0.2381 0.152 Uiso 1 1 calc R . .
H8B H 0.9565 0.2437 -0.2378 0.152 Uiso 1 1 calc R . .
H8C H 0.9335 0.3800 -0.2302 0.152 Uiso 1 1 calc R . .
C9 C 1.0714(6) 0.3047(6) -0.1022(4) 0.119(2) Uani 1 1 d . . .
H9A H 1.0764 0.2960 -0.0490 0.179 Uiso 1 1 calc R . .
H9B H 1.1095 0.3812 -0.1135 0.179 Uiso 1 1 calc R . .
H9C H 1.1345 0.2451 -0.1213 0.179 Uiso 1 1 calc R . .
C10 C 0.4630(5) 0.2457(5) -0.1292(3) 0.0866(14) Uani 1 1 d . . .
H10A H 0.4475 0.3237 -0.1108 0.130 Uiso 1 1 calc R . .
H10B H 0.4282 0.1888 -0.0957 0.130 Uiso 1 1 calc R . .
H10C H 0.4047 0.2367 -0.1778 0.130 Uiso 1 1 calc R . .
C11 C 0.6615(6) 0.1108(4) -0.1620(3) 0.0857(13) Uani 1 1 d . . .
H11A H 0.7713 0.1029 -0.1643 0.129 Uiso 1 1 calc R . .
H11B H 0.6055 0.1005 -0.2110 0.129 Uiso 1 1 calc R . .
H11C H 0.6289 0.0521 -0.1290 0.129 Uiso 1 1 calc R . .
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
Ti1 N1 1.759(3) . ?
Ti1 Cl1 2.2982(16) . ?
Ti1 C3 2.310(4) . ?
Ti1 C2 2.322(5) . ?
Ti1 Cl2 2.3233(16) . ?
Ti1 C4 2.364(5) . ?
Ti1 C1 2.404(5) . ?
Ti1 C5 2.415(4) . ?
P1 N1 1.594(3) . ?
P1 N4 1.624(3) . ?
P1 N2 1.626(4) . ?
P1 N3 1.636(4) . ?
N2 C6 1.423(7) . ?
N2 C7 1.473(6) . ?
N3 C8 1.459(5) . ?
N3 C9 1.454(6) . ?
N4 C11 1.454(5) . ?
N4 C10 1.470(5) . ?
C1 C5 1.325(8) . ?
C1 C2 1.440(9) . ?
C2 C3 1.395(9) . ?
C3 C4 1.333(9) . ?
C4 C5 1.336(8) . ?
