#------------------------------------------------------------------------------
#$Date: 2018-08-17 14:33:10 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061347.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_4061347
loop_
_publ_author_name
'Kim, Sung-Joon'
'Choi, Dong-Woong'
'Lee, Young-Joo'
'Chae, Byung-Hoon'
'Ko, Jaejung'
'Kang, Sang Ook'
_publ_section_title
;
 Titanium Complexes Incorporating 1,1-Bis(tert-butylamido)-1-silacycloalkane
 Ligands: Generation of Alkyl Derivatives and Reactivity toward Molecular
 Oxygen
;
_journal_coden_ASTM              ORGND7
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              559
_journal_page_last               567
_journal_paper_doi               10.1021/om034174b
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C14 H32 N2 O Si Ti'
_chemical_formula_weight         320.41
_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                87.845(6)
_cell_angle_beta                 66.313(5)
_cell_angle_gamma                82.331(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0485(6)
_cell_length_b                   10.4505(7)
_cell_length_c                   10.5315(6)
_cell_measurement_temperature    293(2)
_cell_volume                     903.68(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.178
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061347
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.03015(9) 0.85588(7) 0.92801(8) 0.0336(3) Uani 1 d . . .
Si1 Si -0.10069(16) 0.72643(13) 0.79919(15) 0.0413(4) Uani 1 d . . .
O1 O 0.0129(4) 0.9523(3) 1.1021(4) 0.0422(8) Uani 1 d . . .
N1 N -0.1538(5) 0.7701(4) 0.9704(5) 0.0443(10) Uani 1 d . . .
N2 N 0.0799(5) 0.7957(4) 0.7443(4) 0.0416(9) Uani 1 d . . .
C1 C -0.2488(8) 0.7862(7) 0.7184(8) 0.0697(18) Uani 1 d . . .
H1A H -0.3552 0.8164 0.7890 0.084 Uiso 1 calc R . .
H1B H -0.2103 0.8561 0.6553 0.084 Uiso 1 calc R . .
C2 C -0.2558(12) 0.6690(12) 0.6408(11) 0.111(4) Uani 1 d . . .
H2A H -0.3628 0.6742 0.6391 0.133 Uiso 1 calc R . .
H2B H -0.1766 0.6695 0.5457 0.133 Uiso 1 calc R . .
C3 C -0.2223(14) 0.5466(10) 0.7057(12) 0.119(4) Uani 1 d . . .
H3A H -0.1911 0.4763 0.6388 0.143 Uiso 1 calc R . .
H3B H -0.3208 0.5296 0.7834 0.143 Uiso 1 calc R . .
C4 C -0.0888(8) 0.5511(6) 0.7561(7) 0.0664(17) Uani 1 d . . .
H4A H 0.0165 0.5203 0.6844 0.080 Uiso 1 calc R . .
H4B H -0.1065 0.4985 0.8375 0.080 Uiso 1 calc R . .
C5 C -0.3043(6) 0.7604(5) 1.0961(6) 0.0500(13) Uani 1 d . . .
C6 C -0.4018(9) 0.6615(9) 1.0769(9) 0.094(3) Uani 1 d . . .
H6A H -0.4234 0.6813 0.9957 0.141 Uiso 1 calc R . .
H6B H -0.5029 0.6635 1.1567 0.141 Uiso 1 calc R . .
H6C H -0.3411 0.5771 1.0662 0.141 Uiso 1 calc R . .
C7 C -0.4106(9) 0.8915(7) 1.1245(9) 0.088(3) Uani 1 d . . .
H7A H -0.3558 0.9545 1.1462 0.132 Uiso 1 calc R . .
H7B H -0.5124 0.8848 1.2013 0.132 Uiso 1 calc R . .
H7C H -0.4304 0.9175 1.0437 0.132 Uiso 1 calc R . .
C8 C -0.2613(10) 0.7278(11) 1.2178(8) 0.104(3) Uani 1 d . . .
H8A H -0.1967 0.6447 1.2023 0.155 Uiso 1 calc R . .
H8B H -0.3591 0.7260 1.3000 0.155 Uiso 1 calc R . .
H8C H -0.2004 0.7920 1.2289 0.155 Uiso 1 calc R . .
C9 C 0.2174(7) 0.7860(5) 0.6083(6) 0.0494(12) Uani 1 d . . .
C10 C 0.3307(8) 0.8850(7) 0.6059(7) 0.0689(18) Uani 1 d . . .
H10A H 0.2703 0.9699 0.6250 0.103 Uiso 1 calc R . .
H10B H 0.4187 0.8831 0.5161 0.103 Uiso 1 calc R . .
H10C H 0.3734 0.8635 0.6751 0.103 Uiso 1 calc R . .
C11 C 0.3144(7) 0.6510(6) 0.5831(7) 0.0622(16) Uani 1 d . . .
H11A H 0.3495 0.6306 0.6571 0.093 Uiso 1 calc R . .
H11B H 0.4077 0.6489 0.4966 0.093 Uiso 1 calc R . .
H11C H 0.2468 0.5889 0.5798 0.093 Uiso 1 calc R . .
C12 C 0.1576(9) 0.8140(8) 0.4917(7) 0.0738(19) Uani 1 d . . .
H12A H 0.0948 0.7480 0.4888 0.111 Uiso 1 calc R . .
H12B H 0.2494 0.8153 0.4047 0.111 Uiso 1 calc R . .
H12C H 0.0911 0.8964 0.5088 0.111 Uiso 1 calc R . .
C13 C 0.2290(8) 0.7308(7) 0.9463(7) 0.0660(17) Uani 1 d . . .
H13A H 0.1899 0.6846 1.0315 0.099 Uiso 1 calc R . .
H13B H 0.3101 0.7815 0.9461 0.099 Uiso 1 calc R . .
H13C H 0.2758 0.6706 0.8696 0.099 Uiso 1 calc R . .
C14 C 0.0697(9) 0.9077(6) 1.2063(6) 0.0625(16) Uani 1 d . . .
H14A H 0.1816 0.9207 1.1770 0.094 Uiso 1 calc R . .
H14B H 0.0602 0.8173 1.2209 0.094 Uiso 1 calc R . .
H14C H 0.0053 0.9549 1.2913 0.094 Uiso 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 1.883(4) . ?
Ti1 N2 1.913(4) . ?
Ti1 O1 2.029(3) 2_577 ?
Ti1 O1 2.065(3) . ?
Ti1 C13 2.148(6) . ?
Ti1 Si1 2.6322(16) . ?
Ti1 Ti1 3.3031(16) 2_577 ?
Si1 N1 1.731(5) . ?
Si1 N2 1.748(4) . ?
Si1 C4 1.883(6) . ?
Si1 C1 1.888(6) . ?
O1 C14 1.427(6) . ?
O1 Ti1 2.029(3) 2_577 ?
N1 C5 1.481(6) . ?
N2 C9 1.468(7) . ?
C1 C2 1.520(11) . ?
C2 C3 1.481(15) . ?
C3 C4 1.508(12) . ?
C5 C8 1.498(10) . ?
C5 C6 1.513(9) . ?
C5 C7 1.530(8) . ?
C9 C11 1.530(8) . ?
C9 C12 1.533(9) . ?
C9 C10 1.543(8) . ?
