#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063013.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_4063013
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C25 H47 N P Si2 Ti'
_chemical_formula_weight         496.69
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.654(10)
_cell_length_b                   15.355(9)
_cell_length_c                   11.611(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3147(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.048
_cod_database_code               4063013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.04580(4) 0.2500 0.02994(6) 0.0449(3) Uani 1 2 d S . .
P1 P 0.06640(6) 0.2500 -0.26226(9) 0.0429(3) Uani 1 2 d S . .
N1 N 0.05150(18) 0.2500 -0.1285(3) 0.0522(9) Uani 1 2 d S . .
Si1 Si 0.20542(5) 0.11195(6) 0.13724(8) 0.0620(3) Uani 1 1 d . . .
C1 C 0.14750(15) 0.20722(18) 0.0965(2) 0.0492(7) Uani 1 1 d . . .
C2 C -0.0193(3) 0.2073(3) 0.2032(4) 0.118(2) Uani 1 1 d . . .
H2A H 0.0010 0.1697 0.2641 0.141 Uiso 1 1 calc R . .
C3 C -0.0612(4) 0.1807(5) 0.1114(6) 0.162(4) Uani 1 1 d . . .
H3A H -0.0770 0.1207 0.0961 0.194 Uiso 1 1 calc R . .
C4 C -0.0858(5) 0.2500 0.0563(8) 0.186(8) Uani 1 2 d S . .
H4A H -0.1237 0.2500 -0.0054 0.223 Uiso 1 2 calc SR . .
C5 C 0.0542(4) 0.0702(3) -0.2677(8) 0.229(5) Uani 1 1 d . . .
H5A H 0.0320 0.0185 -0.2997 0.344 Uiso 1 1 calc R . .
H5B H 0.0433 0.0729 -0.1868 0.344 Uiso 1 1 calc R . .
H5C H 0.1081 0.0688 -0.2789 0.344 Uiso 1 1 calc R . .
C6 C 0.0276(5) 0.1440(5) -0.4592(5) 0.251(6) Uani 1 1 d . . .
H6A H 0.0036 0.0915 -0.4855 0.376 Uiso 1 1 calc R . .
H6B H 0.0800 0.1434 -0.4811 0.376 Uiso 1 1 calc R . .
H6C H 0.0030 0.1934 -0.4933 0.376 Uiso 1 1 calc R . .
C7 C -0.0617(3) 0.1467(4) -0.2975(5) 0.137(2) Uani 1 1 d . . .
H7A H -0.0841 0.0956 -0.3310 0.205 Uiso 1 1 calc R . .
H7B H -0.0864 0.1977 -0.3272 0.205 Uiso 1 1 calc R . .
H7C H -0.0676 0.1448 -0.2153 0.205 Uiso 1 1 calc R . .
C8 C 0.0214(2) 0.1497(2) -0.3272(3) 0.0803(11) Uani 1 1 d . . .
C9 C 0.2072(2) 0.1717(4) -0.2309(5) 0.146(2) Uani 1 1 d . . .
H9A H 0.2609 0.1710 -0.2445 0.219 Uiso 1 1 calc R . .
H9B H 0.1851 0.1192 -0.2605 0.219 Uiso 1 1 calc R . .
H9C H 0.1979 0.1756 -0.1496 0.219 Uiso 1 1 calc R . .
C10 C 0.1958(4) 0.2500 -0.4202(5) 0.151(4) Uani 1 2 d S . .
C11 C 0.1723(2) 0.2500 -0.2911(4) 0.0701(14) Uani 1 2 d S . .
C12 C 0.1663(3) 0.0133(2) 0.0642(4) 0.1015(14) Uani 1 1 d . . .
H12A H 0.1695 0.0206 -0.0178 0.152 Uiso 1 1 calc R . .
H12B H 0.1142 0.0056 0.0861 0.152 Uiso 1 1 calc R . .
H12C H 0.1949 -0.0370 0.0868 0.152 Uiso 1 1 calc R . .
C13 C 0.3068(2) 0.1242(3) 0.0905(6) 0.1304(19) Uani 1 1 d . . .
H13A H 0.3088 0.1327 0.0087 0.196 Uiso 1 1 calc R . .
H13B H 0.3346 0.0726 0.1105 0.196 Uiso 1 1 calc R . .
H13C H 0.3289 0.1736 0.1285 0.196 Uiso 1 1 calc R . .
C14 C 0.1989(3) 0.0962(3) 0.2965(3) 0.134(2) Uani 1 1 d . . .
H14A H 0.1467 0.0906 0.3185 0.201 Uiso 1 1 calc R . .
H14B H 0.2208 0.1455 0.3350 0.201 Uiso 1 1 calc R . .
H14C H 0.2258 0.0444 0.3180 0.201 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 1.842(3) . ?
Ti1 C1 2.062(3) 7_565 ?
Ti1 C1 2.062(3) . ?
Ti1 C4 2.344(8) . ?
Ti1 C3 2.365(5) . ?
Ti1 C3 2.365(5) 7_565 ?
Ti1 C2 2.408(4) . ?
Ti1 C2 2.408(4) 7_565 ?
P1 N1 1.575(3) . ?
P1 C8 1.890(3) . ?
P1 C8 1.890(3) 7_565 ?
P1 C11 1.899(4) . ?
Si1 C1 1.847(3) . ?
Si1 C14 1.869(4) . ?
Si1 C12 1.869(4) . ?
Si1 C13 1.880(5) . ?
C1 C1 1.314(6) 7_565 ?
C2 C2 1.313(10) 7_565 ?
C2 C3 1.360(8) . ?
C3 C4 1.315(9) . ?
C4 C3 1.315(9) 7_565 ?
C5 C8 1.518(7) . ?
C6 C8 1.538(6) . ?
C7 C8 1.509(6) . ?
C9 C11 1.521(5) . ?
C10 C11 1.555(7) . ?
C11 C9 1.521(5) 7_565 ?
