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#$Date: 2017-02-14 15:06:09 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062110.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_4062110
loop_
_publ_author_name
'Martins, Ana M.'
'Ascenso, José R.'
'de Azevedo, Cristina G.'
'Dias, Alberto R.'
'Duarte, M. Teresa'
'da Silva, João F.'
'Veiros, Luís F.'
'Rodrigues, Sandra S.'
_publ_section_title
;
 Insertion of Isocyanides into Group 4 Metal-Carbon and Metal-Nitrogen Bonds.
 Syntheses and DFT Calculations
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4218
_journal_page_last               4228
_journal_paper_doi               10.1021/om030211n
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C20 H22 Cl2 N2 Ti'
_chemical_formula_weight         409.20
_chemical_name_common            '[Ti(eta5-Ind){C(NMe2)N(2,6-Me2Ph)}Cl2]'
_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                98.41(2)
_cell_angle_beta                 102.31(2)
_cell_angle_gamma                106.73(2)
_cell_formula_units_Z            2
_cell_length_a                   7.211(2)
_cell_length_b                   10.872(2)
_cell_length_c                   14.069(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1006.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_cod_database_code               4062110
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 0.17572(11) 0.71768(7) 0.75701(5) 0.0341(2) Uani 1 1 d . . .
Cl1 Cl 0.18086(18) 0.76806(11) 0.92184(8) 0.0486(3) Uani 1 1 d . . .
Cl2 Cl -0.13273(17) 0.74399(13) 0.68763(9) 0.0525(3) Uani 1 1 d . . .
N1 N 0.3100(5) 0.8757(3) 0.7114(2) 0.0332(7) Uani 1 1 d . . .
N2 N 0.6327(5) 0.9268(4) 0.8279(3) 0.0459(9) Uani 1 1 d . . .
C4 C 0.2327(9) 0.5145(4) 0.7892(4) 0.0541(13) Uani 1 1 d . . .
C9 C 0.0358(8) 0.4799(4) 0.7274(4) 0.0516(12) Uani 1 1 d . . .
C1 C 0.0525(9) 0.5204(5) 0.6375(4) 0.0619(14) Uani 1 1 d . . .
H1 H -0.0538 0.5121 0.5835 0.080 Uiso 1 1 calc R . .
C2 C 0.2532(10) 0.5741(5) 0.6441(4) 0.0626(15) Uani 1 1 d . . .
H2 H 0.3044 0.6037 0.5932 0.081 Uiso 1 1 calc R . .
C3 C 0.3689(8) 0.5779(4) 0.7377(4) 0.0570(13) Uani 1 1 d . . .
H3 H 0.5079 0.6147 0.7619 0.074 Uiso 1 1 calc R . .
C5 C 0.2606(14) 0.4812(6) 0.8850(4) 0.086(2) Uani 1 1 d . . .
H5 H 0.3889 0.5009 0.9268 0.111 Uiso 1 1 calc R . .
C6 C 0.097(2) 0.4209(9) 0.9130(7) 0.127(4) Uani 1 1 d . . .
H6 H 0.1155 0.3974 0.9744 0.165 Uiso 1 1 calc R . .
C7 C -0.0935(19) 0.3925(7) 0.8556(9) 0.131(5) Uani 1 1 d . . .
H7 H -0.2011 0.3542 0.8801 0.170 Uiso 1 1 calc R . .
C8 C -0.1304(11) 0.4191(5) 0.7628(6) 0.091(2) Uani 1 1 d . . .
H8 H -0.2615 0.3978 0.7237 0.118 Uiso 1 1 calc R . .
C10 C 0.2979(6) 0.9813(4) 0.6641(3) 0.0362(9) Uani 1 1 d . . .
C11 C 0.3069(7) 1.0997(4) 0.7214(4) 0.0442(10) Uani 1 1 d . . .
C12 C 0.2918(8) 1.1996(5) 0.6714(5) 0.0633(14) Uani 1 1 d . . .
H12 H 0.2993 1.2803 0.7077 0.076 Uiso 1 1 calc R . .
C15 C 0.2649(7) 0.9605(5) 0.5598(3) 0.0449(11) Uani 1 1 d . . .
C16 C 0.4445(6) 0.8612(4) 0.7827(3) 0.0369(9) Uani 1 1 d . . .
C17 C 0.7380(8) 0.8843(6) 0.9117(4) 0.0632(14) Uani 1 1 d . . .
H17A H 0.8745 0.9426 0.9366 0.082 Uiso 1 1 calc R . .
H17B H 0.7369 0.7963 0.8893 0.082 Uiso 1 1 calc R . .
H17C H 0.6715 0.8863 0.9639 0.082 Uiso 1 1 calc R . .
C18 C 0.7563(7) 1.0376(5) 0.7968(4) 0.0612(14) Uani 1 1 d . . .
H18A H 0.8892 1.0704 0.8414 0.080 Uiso 1 1 calc R . .
H18B H 0.6973 1.1063 0.7983 0.080 Uiso 1 1 calc R . .
H18C H 0.7634 1.0087 0.7302 0.080 Uiso 1 1 calc R . .
C111 C 0.3280(8) 1.1184(5) 0.8316(4) 0.0597(13) Uani 1 1 d . . .
H11A H 0.3326 1.2062 0.8580 0.078 Uiso 1 1 calc R . .
H11B H 0.4497 1.1051 0.8641 0.078 Uiso 1 1 calc R . .
H11C H 0.2150 1.0559 0.8432 0.078 Uiso 1 1 calc R . .
C151 C 0.2430(8) 0.8296(5) 0.4995(4) 0.0579(13) Uani 1 1 d . . .
H15A H 0.2560 0.7703 0.5429 0.075 Uiso 1 1 calc R . .
H15B H 0.3458 0.8397 0.4649 0.075 Uiso 1 1 calc R . .
H15C H 0.1132 0.7945 0.4520 0.075 Uiso 1 1 calc R . .
C14 C 0.2492(7) 1.0630(5) 0.5157(4) 0.0560(13) Uani 1 1 d . . .
H14 H 0.2263 1.0511 0.4468 0.067 Uiso 1 1 calc R . .
C13 C 0.2664(8) 1.1824(6) 0.5709(4) 0.0655(15) Uani 1 1 d . . .
H13 H 0.2609 1.2517 0.5399 0.079 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 1.982(3) . ?
Ti1 C16 2.029(4) . ?
Ti1 Cl1 2.2934(13) . ?
Ti1 C2 2.330(5) . ?
Ti1 C1 2.330(5) . ?
Ti1 Cl2 2.3461(15) . ?
Ti1 C3 2.363(5) . ?
Ti1 C9 2.425(4) . ?
Ti1 C4 2.447(4) . ?
N1 C16 1.301(5) . ?
N1 C10 1.424(5) . ?
N2 C16 1.303(5) . ?
N2 C18 1.462(6) . ?
N2 C17 1.469(6) . ?
C4 C9 1.408(7) . ?
C4 C3 1.423(7) . ?
C4 C5 1.436(7) . ?
C9 C1 1.416(7) . ?
C9 C8 1.420(8) . ?
C1 C2 1.373(8) . ?
C2 C3 1.388(8) . ?
C5 C6 1.341(13) . ?
C6 C7 1.360(14) . ?
C7 C8 1.366(12) . ?
C10 C11 1.392(6) . ?
C10 C15 1.408(6) . ?
C11 C12 1.395(7) . ?
C11 C111 1.503(7) . ?
C12 C13 1.364(8) . ?
C15 C14 1.373(6) . ?
C15 C151 1.493(7) . ?
C14 C13 1.370(8) . ?
