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#$Date: 2022-09-18 00:33:53 +0300 (Sun, 18 Sep 2022) $
#$Revision: 277943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062544.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_4062544
loop_
_publ_author_name
'Fenwick, Andrew E.'
'Phomphrai, Khamphee'
'Thorn, Matthew G.'
'Vilardo, Jonathan S.'
'Trefun, Christine A.'
'Hanna, Brigitte'
'Fanwick, Phillip E.'
'Rothwell, Ian P.'
_publ_section_title
;
 Formation of Neutral and Cationic Methyl Derivatives of Titanium Containing
 Cyclopentadienyl and Aryloxide Ancillary Ligation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2146
_journal_page_last               2156
_journal_paper_doi               10.1021/om0341404
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C19 H28 O1 Ti1'
_chemical_formula_sum            'C19 H28 O Ti'
_chemical_formula_weight         320.33
_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                 93.036(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4673(8)
_cell_length_b                   16.0852(10)
_cell_length_c                   15.2369(13)
_cell_measurement_temperature    150
_cell_volume                     1827.6(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H28 O1 Ti1'
_cod_database_code               4062544
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.27382(6) 0.01793(3) 0.19164(3) 0.03318(17) Uani 1 1 d . . .
O(1) O 0.3378(2) -0.07601(10) 0.24967(12) 0.0354(4) Uani 1 1 d . . .
C(1) C 0.5359(4) 0.08459(17) 0.24835(19) 0.0436(6) Uani 1 1 d . . .
C(2) C 0.3897(4) 0.12950(17) 0.27781(19) 0.0453(7) Uani 1 1 d . . .
C(3) C 0.2985(4) 0.16535(17) 0.2042(2) 0.0526(8) Uani 1 1 d . . .
C(4) C 0.3872(4) 0.14154(19) 0.1302(2) 0.0529(8) Uani 1 1 d . . .
C(5) C 0.5335(4) 0.09150(18) 0.1573(2) 0.0474(7) Uani 1 1 d . . .
C(6) C 0.0087(4) 0.03922(19) 0.2261(2) 0.0544(8) Uani 1 1 d . . .
C(7) C 0.2353(5) -0.0222(2) 0.0605(2) 0.0541(8) Uani 1 1 d . . .
C(11) C 0.4398(3) -0.12677(14) 0.30308(16) 0.0329(5) Uani 1 1 d . . .
C(12) C 0.5771(3) -0.17340(15) 0.26675(16) 0.0348(5) Uani 1 1 d . . .
C(13) C 0.6747(4) -0.22785(17) 0.32243(18) 0.0422(6) Uani 1 1 d . . .
C(14) C 0.6389(4) -0.23553(18) 0.40952(19) 0.0462(7) Uani 1 1 d . . .
C(15) C 0.5050(4) -0.18745(17) 0.44444(18) 0.0428(6) Uani 1 1 d . . .
C(16) C 0.4030(4) -0.13210(15) 0.39216(16) 0.0364(6) Uani 1 1 d . . .
C(121) C 0.7981(4) -0.19086(19) 0.1456(2) 0.0493(7) Uani 1 1 d . . .
C(122) C 0.6086(4) -0.16756(16) 0.16925(17) 0.0381(6) Uani 1 1 d . . .
C(123) C 0.4694(4) -0.22073(19) 0.11767(19) 0.0497(7) Uani 1 1 d . . .
C(161) C 0.2694(5) -0.0663(2) 0.5258(2) 0.0606(9) Uani 1 1 d . . .
C(162) C 0.2495(4) -0.08224(16) 0.42712(18) 0.0424(6) Uani 1 1 d . . .
C(163) C 0.0718(4) -0.12555(19) 0.4021(2) 0.0543(8) Uani 1 1 d . . .
H(1) H 0.6215 0.0547 0.2843 0.052 Uiso 1 1 calc R . .
H(2) H 0.3580 0.1348 0.3371 0.054 Uiso 1 1 calc R . .
H(3) H 0.1949 0.1996 0.2049 0.063 Uiso 1 1 calc R . .
H(4) H 0.3542 0.1567 0.0713 0.063 Uiso 1 1 calc R . .
H(5) H 0.6164 0.0667 0.1201 0.057 Uiso 1 1 calc R . .
H(13) H 0.7679 -0.2602 0.2995 0.051 Uiso 1 1 calc R . .
H(14) H 0.7055 -0.2737 0.4459 0.055 Uiso 1 1 calc R . .
H(15) H 0.4828 -0.1924 0.5050 0.051 Uiso 1 1 calc R . .
H(6A) H -0.0582 -0.0132 0.2233 0.082 Uiso 1 1 calc R . .
H(6B) H -0.0487 0.0793 0.1852 0.082 Uiso 1 1 calc R . .
H(6C) H 0.0094 0.0615 0.2860 0.082 Uiso 1 1 calc R . .
H(7A) H 0.3518 -0.0344 0.0367 0.081 Uiso 1 1 calc R . .
H(7B) H 0.1751 0.0217 0.0254 0.081 Uiso 1 1 calc R . .
H(7C) H 0.1611 -0.0724 0.0583 0.081 Uiso 1 1 calc R . .
H(122) H 0.5881 -0.1084 0.1511 0.046 Uiso 1 1 calc R . .
H(12A) H 0.8852 -0.1579 0.1812 0.074 Uiso 1 1 calc R . .
H(12B) H 0.8124 -0.1796 0.0832 0.074 Uiso 1 1 calc R . .
H(12C) H 0.8185 -0.2501 0.1574 0.074 Uiso 1 1 calc R . .
H(12D) H 0.4916 -0.2796 0.1307 0.075 Uiso 1 1 calc R . .
H(12E) H 0.4785 -0.2110 0.0546 0.075 Uiso 1 1 calc R . .
H(12F) H 0.3489 -0.2057 0.1348 0.075 Uiso 1 1 calc R . .
H(162) H 0.2478 -0.0270 0.3971 0.051 Uiso 1 1 calc R . .
H(16A) H 0.2616 -0.1192 0.5574 0.091 Uiso 1 1 calc R . .
H(16B) H 0.1733 -0.0292 0.5431 0.091 Uiso 1 1 calc R . .
H(16C) H 0.3859 -0.0404 0.5404 0.091 Uiso 1 1 calc R . .
H(16D) H 0.0614 -0.1341 0.3383 0.081 Uiso 1 1 calc R . .
H(16E) H -0.0278 -0.0909 0.4199 0.081 Uiso 1 1 calc R . .
H(16F) H 0.0680 -0.1794 0.4320 0.081 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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti O(1) 1.8025(17) . . ?
Ti C(6) 2.103(3) . . ?
Ti C(7) 2.105(3) . . ?
Ti C(5) 2.354(3) . . ?
Ti C(1) 2.355(3) . . ?
Ti C(2) 2.361(3) . . ?
Ti C(4) 2.373(3) . . ?
Ti C(3) 2.385(3) . . ?
O(1) C(11) 1.358(3) . . ?
C(1) C(5) 1.391(4) . . ?
C(1) C(2) 1.402(4) . . ?
C(2) C(3) 1.405(4) . . ?
C(3) C(4) 1.392(5) . . ?
C(4) C(5) 1.401(4) . . ?
C(11) C(16) 1.402(4) . . ?
C(11) C(12) 1.407(4) . . ?
C(12) C(13) 1.398(3) . . ?
C(12) C(122) 1.519(4) . . ?
C(13) C(14) 1.373(4) . . ?
C(14) C(15) 1.392(4) . . ?
C(15) C(16) 1.394(4) . . ?
C(16) C(162) 1.518(4) . . ?
C(121) C(122) 1.525(4) . . ?
C(122) C(123) 1.531(4) . . ?
C(161) C(162) 1.525(4) . . ?
C(162) C(163) 1.529(4) . . ?
