#------------------------------------------------------------------------------
#$Date: 2018-08-17 14:33:10 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061349.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_4061349
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 H30 N2 O Si Ti'
_chemical_formula_weight         318.39
_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                93.400(7)
_cell_angle_beta                 98.586(9)
_cell_angle_gamma                102.250(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6178(8)
_cell_length_b                   9.0100(6)
_cell_length_c                   12.1201(12)
_cell_measurement_temperature    293(2)
_cell_volume                     905.31(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.168
_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               4061349
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 0.48625(6) 0.00973(5) 0.36312(4) 0.04169(18) Uani 1 d . . .
Si1 Si 0.39705(11) 0.18288(9) 0.21089(7) 0.0522(2) Uani 1 d . . .
O1 O 0.3710(2) 0.0315(2) 0.49641(16) 0.0476(5) Uani 1 d . . .
N2 N 0.5689(3) 0.1978(3) 0.3123(2) 0.0507(6) Uani 1 d . . .
N1 N 0.3090(3) 0.0054(3) 0.24837(19) 0.0480(6) Uani 1 d . . .
C1 C 0.4245(5) 0.2017(5) 0.0608(3) 0.0805(12) Uani 1 d . . .
H1A H 0.5376 0.2309 0.0547 0.097 Uiso 1 calc R . .
H1B H 0.3760 0.1070 0.0144 0.097 Uiso 1 calc R . .
C2 C 0.3405(7) 0.3232(5) 0.0289(4) 0.0949(15) Uani 1 d . . .
H2 H 0.3358 0.3538 -0.0433 0.114 Uiso 1 calc R . .
C3 C 0.2735(6) 0.3872(5) 0.1015(4) 0.0959(15) Uani 1 d . . .
H3 H 0.2186 0.4624 0.0810 0.115 Uiso 1 calc R . .
C4 C 0.2842(5) 0.3406(4) 0.2181(3) 0.0756(10) Uani 1 d . . .
H4A H 0.1781 0.3034 0.2369 0.091 Uiso 1 calc R . .
H4B H 0.3432 0.4244 0.2724 0.091 Uiso 1 calc R . .
C5 C 0.1603(4) -0.1034(4) 0.1915(3) 0.0633(9) Uani 1 d . . .
C6 C 0.1878(5) -0.1768(5) 0.0804(3) 0.0874(13) Uani 1 d . . .
H6A H 0.2035 -0.1008 0.0284 0.131 Uiso 1 calc R . .
H6B H 0.0957 -0.2564 0.0498 0.131 Uiso 1 calc R . .
H6C H 0.2815 -0.2190 0.0937 0.131 Uiso 1 calc R . .
C7 C 0.0223(5) -0.0213(6) 0.1662(4) 0.0923(13) Uani 1 d . . .
H7A H 0.0022 0.0236 0.2349 0.138 Uiso 1 calc R . .
H7B H -0.0730 -0.0933 0.1298 0.138 Uiso 1 calc R . .
H7C H 0.0513 0.0571 0.1179 0.138 Uiso 1 calc R . .
C8 C 0.1167(6) -0.2273(5) 0.2681(4) 0.1048(17) Uani 1 d . . .
H8A H 0.2029 -0.2795 0.2821 0.157 Uiso 1 calc R . .
H8B H 0.0201 -0.2986 0.2330 0.157 Uiso 1 calc R . .
H8C H 0.0995 -0.1822 0.3378 0.157 Uiso 1 calc R . .
C9 C 0.7078(4) 0.3273(4) 0.3463(3) 0.0688(10) Uani 1 d . . .
C10 C 0.7307(9) 0.4309(8) 0.2584(6) 0.197(4) Uani 1 d . . .
H10A H 0.7587 0.3788 0.1954 0.296 Uiso 1 calc R . .
H10B H 0.8157 0.5181 0.2869 0.296 Uiso 1 calc R . .
H10C H 0.6328 0.4635 0.2353 0.296 Uiso 1 calc R . .
C11 C 0.8548(5) 0.2676(6) 0.3845(5) 0.1165(19) Uani 1 d . . .
H11A H 0.8351 0.2033 0.4437 0.175 Uiso 1 calc R . .
H11B H 0.9442 0.3516 0.4116 0.175 Uiso 1 calc R . .
H11C H 0.8791 0.2098 0.3228 0.175 Uiso 1 calc R . .
C12 C 0.6753(7) 0.4153(6) 0.4496(5) 0.139(2) Uani 1 d . . .
H12A H 0.5733 0.4429 0.4324 0.209 Uiso 1 calc R . .
H12B H 0.7590 0.5060 0.4704 0.209 Uiso 1 calc R . .
H12C H 0.6734 0.3522 0.5107 0.209 Uiso 1 calc R . .
C13 C 0.2395(4) 0.1064(5) 0.4880(3) 0.0714(10) Uani 1 d . . .
H13A H 0.2802 0.2140 0.5071 0.107 Uiso 1 calc R . .
H13B H 0.1687 0.0668 0.5387 0.107 Uiso 1 calc R . .
H13C H 0.1815 0.0886 0.4127 0.107 Uiso 1 calc R . .
C14 C 0.5685(5) -0.1638(5) 0.2739(3) 0.0817(12) Uani 1 d . . .
H14A H 0.5284 -0.1678 0.1952 0.122 Uiso 1 calc R . .
H14B H 0.5298 -0.2608 0.3005 0.122 Uiso 1 calc R . .
H14C H 0.6841 -0.1403 0.2860 0.122 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 N2 1.871(2) . ?
Ti1 N1 1.898(2) . ?
Ti1 O1 2.039(2) . ?
Ti1 O1 2.048(2) 2_656 ?
Ti1 C14 2.148(3) . ?
Ti1 Si1 2.6183(9) . ?
Ti1 Ti1 3.3089(10) 2_656 ?
Si1 N1 1.736(2) . ?
Si1 N2 1.753(3) . ?
Si1 C1 1.882(4) . ?
Si1 C4 1.889(4) . ?
O1 C13 1.431(4) . ?
O1 Ti1 2.048(2) 2_656 ?
N2 C9 1.473(4) . ?
N1 C5 1.483(4) . ?
C1 C2 1.475(6) . ?
C2 C3 1.294(7) . ?
C3 C4 1.494(6) . ?
C5 C8 1.516(5) . ?
C5 C7 1.532(5) . ?
C5 C6 1.537(5) . ?
C9 C10 1.465(6) . ?
C9 C11 1.500(6) . ?
C9 C12 1.535(6) . ?
