#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063015.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_4063015
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C23 H44 N P Ti'
_chemical_formula_weight         413.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.977(6)
_cell_angle_beta                 97.380(6)
_cell_angle_gamma                106.036(6)
_cell_formula_units_Z            2
_cell_length_a                   8.398(2)
_cell_length_b                   10.683(3)
_cell_length_c                   14.425(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1228.3(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.118
_cod_database_code               4063015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.18364(6) 0.45823(5) 0.68472(3) 0.0473(2) Uani 1 1 d . . .
P1 P 0.39282(9) 0.77584(7) 0.75005(5) 0.0458(3) Uani 1 1 d . . .
N1 N 0.2820(3) 0.6305(2) 0.71643(16) 0.0493(6) Uani 1 1 d . . .
C1 C -0.0772(4) 0.4291(3) 0.6931(2) 0.0600(8) Uani 1 1 d . . .
C2 C -0.0939(14) 0.4022(9) 0.7979(8) 0.064(2) Uani 0.60 1 d P . .
C2A C -0.1103(19) 0.3442(15) 0.7732(11) 0.067(4) Uani 0.40 1 d P . .
C3 C 0.0058(9) 0.3035(7) 0.8243(5) 0.0624(17) Uani 0.60 1 d P . .
C3A C 0.0315(13) 0.3834(14) 0.8501(7) 0.070(3) Uani 0.40 1 d P . .
C4 C 0.1911(4) 0.3708(4) 0.8156(2) 0.0642(9) Uani 1 1 d . . .
C5 C -0.2834(5) 0.3439(5) 0.8067(4) 0.0914(13) Uani 1 1 d . . .
C6 C -0.0065(7) 0.2773(7) 0.9304(4) 0.129(2) Uani 1 1 d . . .
C7 C 0.1138(6) 0.2513(4) 0.5847(3) 0.0876(13) Uani 1 1 d . . .
H7A H 0.0226 0.1724 0.5889 0.105 Uiso 1 1 calc R . .
C8 C 0.1063(6) 0.3506(5) 0.5270(3) 0.0882(13) Uani 1 1 d . . .
H8A H 0.0086 0.3528 0.4827 0.106 Uiso 1 1 calc R . .
C9 C 0.2637(6) 0.4362(4) 0.5342(3) 0.0783(11) Uani 1 1 d . . .
H9A H 0.2979 0.5073 0.4942 0.094 Uiso 1 1 calc R . .
C10 C 0.3684(5) 0.3931(4) 0.5956(3) 0.0783(11) Uani 1 1 d . . .
H10A H 0.4907 0.4284 0.6068 0.094 Uiso 1 1 calc R . .
C11 C 0.2782(6) 0.2783(4) 0.6278(3) 0.0811(11) Uani 1 1 d . . .
H11A H 0.3252 0.2207 0.6666 0.097 Uiso 1 1 calc R . .
C12 C 0.6110(5) 0.6555(4) 0.8468(3) 0.0789(11) Uani 1 1 d . . .
H12A H 0.6862 0.6521 0.9021 0.118 Uiso 1 1 calc R . .
H12B H 0.6702 0.6652 0.7938 0.118 Uiso 1 1 calc R . .
H12C H 0.5204 0.5761 0.8361 0.118 Uiso 1 1 calc R . .
C13 C 0.4428(5) 0.7453(4) 0.9432(2) 0.0785(11) Uani 1 1 d . . .
H13A H 0.5184 0.7443 0.9989 0.118 Uiso 1 1 calc R . .
H13B H 0.3599 0.6618 0.9300 0.118 Uiso 1 1 calc R . .
H13C H 0.3888 0.8123 0.9526 0.118 Uiso 1 1 calc R . .
C14 C 0.6848(5) 0.8984(4) 0.8878(3) 0.0814(11) Uani 1 1 d . . .
H14A H 0.7528 0.8889 0.9444 0.122 Uiso 1 1 calc R . .
H14B H 0.6404 0.9708 0.8980 0.122 Uiso 1 1 calc R . .
H14C H 0.7519 0.9140 0.8382 0.122 Uiso 1 1 calc R . .
C15 C 0.5405(4) 0.7730(3) 0.8606(2) 0.0596(8) Uani 1 1 d . . .
C16 C 0.6550(5) 0.7803(4) 0.6477(3) 0.0842(12) Uani 1 1 d . . .
H16A H 0.7180 0.8153 0.5992 0.126 Uiso 1 1 calc R . .
H16B H 0.6062 0.6878 0.6331 0.126 Uiso 1 1 calc R . .
H16C H 0.7281 0.7965 0.7066 0.126 Uiso 1 1 calc R . .
C17 C 0.5946(6) 0.9958(4) 0.6665(3) 0.0864(12) Uani 1 1 d . . .
H17A H 0.6541 1.0228 0.6150 0.130 Uiso 1 1 calc R . .
H17B H 0.6708 1.0199 0.7243 0.130 Uiso 1 1 calc R . .
H17C H 0.5075 1.0380 0.6677 0.130 Uiso 1 1 calc R . .
C18 C 0.4004(6) 0.8098(4) 0.5590(3) 0.0821(12) Uani 1 1 d . . .
H18A H 0.4617 0.8452 0.5100 0.123 Uiso 1 1 calc R . .
H18B H 0.3074 0.8453 0.5606 0.123 Uiso 1 1 calc R . .
H18C H 0.3597 0.7163 0.5471 0.123 Uiso 1 1 calc R . .
C19 C 0.5164(4) 0.8460(3) 0.6542(2) 0.0639(9) Uani 1 1 d . . .
C20 C 0.3371(5) 1.0078(4) 0.8357(3) 0.0764(10) Uani 1 1 d . . .
H20A H 0.2557 1.0529 0.8459 0.115 Uiso 1 1 calc R . .
H20B H 0.4204 1.0608 0.8032 0.115 Uiso 1 1 calc R . .
H20C H 0.3897 0.9911 0.8950 0.115 Uiso 1 1 calc R . .
C21 C 0.1592(5) 0.9073(4) 0.6838(3) 0.0781(11) Uani 1 1 d . . .
H21A H 0.0867 0.9591 0.6977 0.117 Uiso 1 1 calc R . .
H21B H 0.0939 0.8267 0.6486 0.117 Uiso 1 1 calc R . .
H21C H 0.2403 0.9547 0.6476 0.117 Uiso 1 1 calc R . .
C22 C 0.1117(4) 0.7944(4) 0.8263(3) 0.0731(10) Uani 1 1 d . . .
H22A H 0.0377 0.8446 0.8406 0.110 Uiso 1 1 calc R . .
H22B H 0.1617 0.7695 0.8834 0.110 Uiso 1 1 calc R . .
H22C H 0.0496 0.7174 0.7861 0.110 Uiso 1 1 calc R . .
C23 C 0.2501(4) 0.8776(3) 0.7763(2) 0.0572(8) Uani 1 1 d . . .
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 1.804(2) . ?
Ti1 C1 2.146(3) . ?
Ti1 C4 2.150(3) . ?
Ti1 C10 2.358(4) . ?
Ti1 C9 2.373(4) . ?
Ti1 C11 2.418(4) . ?
Ti1 C8 2.419(4) . ?
Ti1 C7 2.460(4) . ?
P1 N1 1.587(2) . ?
P1 C23 1.886(3) . ?
P1 C19 1.897(3) . ?
P1 C15 1.897(3) . ?
C1 C2A 1.513(16) . ?
C1 C2 1.571(12) . ?
C2 C2A 0.669(13) . ?
C2 C3A 1.283(15) . ?
C2 C3 1.550(14) . ?
C2 C5 1.565(12) . ?
C2A C3 1.328(17) . ?
C2A C3A 1.47(2) . ?
C2A C5 1.589(16) . ?
C3 C3A 0.870(12) . ?
C3 C4 1.548(8) . ?
C3 C6 1.582(8) . ?
C3A C4 1.526(12) . ?
C3A C6 1.661(12) . ?
C7 C11 1.385(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.371(6) . ?
C9 C10 1.354(6) . ?
C10 C11 1.390(6) . ?
C12 C15 1.543(5) . ?
C13 C15 1.528(5) . ?
C14 C15 1.531(5) . ?
C16 C19 1.527(5) . ?
C17 C19 1.544(5) . ?
C18 C19 1.541(5) . ?
C20 C23 1.535(5) . ?
C21 C23 1.543(5) . ?
C22 C23 1.539(5) . ?
