#------------------------------------------------------------------------------
#$Date: 2018-08-17 14:33:10 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061351.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_4061351
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            'C11 H24 Cl2 N2 O Si Ti'
_chemical_formula_weight         347.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.917(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3229(9)
_cell_length_b                   13.1281(7)
_cell_length_c                   13.8955(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1691.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.363
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.01389(7) 0.54543(5) 0.61062(4) 0.03187(19) Uani 1 d . . .
Cl1 Cl 0.25840(10) 0.56155(9) 0.64973(8) 0.0538(3) Uani 1 d . . .
Cl2 Cl -0.04059(13) 0.70228(8) 0.66937(8) 0.0601(3) Uani 1 d . . .
Si1 Si 0.05052(12) 0.32353(8) 0.60337(8) 0.0420(3) Uani 1 d . . .
O1 O 0.0397(3) 0.41366(18) 0.52177(16) 0.0356(6) Uani 1 d . . .
N1 N 0.0004(3) 0.4042(2) 0.6987(2) 0.0395(7) Uani 1 d . . .
N2 N -0.1187(3) 0.4703(2) 0.6690(2) 0.0386(7) Uani 1 d . . .
C1 C 0.2159(6) 0.2451(4) 0.6080(4) 0.0773(16) Uani 1 d . . .
H1A H 0.2851 0.2684 0.5653 0.093 Uiso 1 calc R . .
H1B H 0.2617 0.2331 0.6729 0.093 Uiso 1 calc R . .
C2 C 0.1226(8) 0.1595(5) 0.5680(5) 0.111(2) Uani 1 d . . .
H2A H 0.1388 0.0989 0.6076 0.134 Uiso 1 calc R . .
H2B H 0.1419 0.1436 0.5024 0.134 Uiso 1 calc R . .
C3 C -0.0322(7) 0.1985(4) 0.5700(4) 0.0757(16) Uani 1 d . . .
H3A H -0.0837 0.1680 0.6198 0.091 Uiso 1 calc R . .
H3B H -0.0894 0.1976 0.5076 0.091 Uiso 1 calc R . .
C4 C 0.0487(5) 0.3944(4) 0.8068(3) 0.0545(11) Uani 1 d . . .
C5 C 0.2081(5) 0.3690(5) 0.8192(3) 0.0760(16) Uani 1 d . . .
H5A H 0.2217 0.2997 0.8000 0.114 Uiso 1 calc R . .
H5B H 0.2450 0.3775 0.8858 0.114 Uiso 1 calc R . .
H5C H 0.2586 0.4136 0.7796 0.114 Uiso 1 calc R . .
C6 C -0.0331(7) 0.3068(5) 0.8485(4) 0.0874(18) Uani 1 d . . .
H6A H -0.1341 0.3227 0.8435 0.131 Uiso 1 calc R . .
H6B H 0.0020 0.2971 0.9153 0.131 Uiso 1 calc R . .
H6C H -0.0185 0.2456 0.8130 0.131 Uiso 1 calc R . .
C7 C 0.0287(6) 0.4950(4) 0.8567(3) 0.0716(14) Uani 1 d . . .
H7A H 0.0816 0.5471 0.8272 0.107 Uiso 1 calc R . .
H7B H 0.0637 0.4893 0.9239 0.107 Uiso 1 calc R . .
H7C H -0.0718 0.5124 0.8508 0.107 Uiso 1 calc R . .
C8 C -0.2759(4) 0.4506(4) 0.6663(3) 0.0534(11) Uani 1 d . . .
C9 C -0.3136(6) 0.3439(5) 0.6303(4) 0.0815(17) Uani 1 d . . .
H9A H -0.2722 0.3321 0.5709 0.122 Uiso 1 calc R . .
H9B H -0.4165 0.3369 0.6195 0.122 Uiso 1 calc R . .
H9C H -0.2759 0.2951 0.6779 0.122 Uiso 1 calc R . .
C10 C -0.3328(5) 0.4710(5) 0.7635(3) 0.0778(17) Uani 1 d . . .
H10A H -0.2880 0.4249 0.8111 0.117 Uiso 1 calc R . .
H10B H -0.4354 0.4611 0.7575 0.117 Uiso 1 calc R . .
H10C H -0.3108 0.5398 0.7831 0.117 Uiso 1 calc R . .
C11 C -0.3428(5) 0.5288(4) 0.5939(4) 0.0671(14) Uani 1 d . . .
H11A H -0.3120 0.5959 0.6142 0.101 Uiso 1 calc R . .
H11B H -0.4460 0.5247 0.5906 0.101 Uiso 1 calc R . .
H11C H -0.3125 0.5150 0.5312 0.101 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 1.834(3) . ?
Ti1 O1 1.932(2) 3_566 ?
Ti1 O1 2.153(2) . ?
Ti1 N1 2.233(3) . ?
Ti1 Cl2 2.2912(12) . ?
Ti1 Cl1 2.2981(12) . ?
Ti1 Si1 2.9360(12) . ?
Ti1 Ti1 3.2829(12) 3_566 ?
Si1 O1 1.635(2) . ?
Si1 N1 1.795(3) . ?
Si1 C1 1.849(5) . ?
Si1 C3 1.852(5) . ?
Si1 C2 2.324(6) . ?
O1 Ti1 1.932(2) 3_566 ?
N1 N2 1.437(4) . ?
N1 C4 1.528(5) . ?
N2 C8 1.485(5) . ?
C1 C2 1.493(9) . ?
C2 C3 1.534(9) . ?
C4 C7 1.512(7) . ?
C4 C5 1.516(6) . ?
C4 C6 1.527(7) . ?
C8 C9 1.516(7) . ?
C8 C10 1.524(6) . ?
C8 C11 1.526(7) . ?
