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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/4/06/25/4062545.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_4062545
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         'C22 H24 Br2 O2 Ti1'
_chemical_formula_sum            'C22 H24 Br2 O2 Ti'
_chemical_formula_weight         528.15
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2285(3)
_cell_length_b                   20.9915(9)
_cell_length_c                   12.7159(6)
_cell_measurement_temperature    150
_cell_volume                     2196.40(16)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.60
_cod_original_formula_sum        'C22 H24 Br2 O2 Ti1'
_cod_database_code               4062545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, y, -z+1/2'
'x, -y+1/2, 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
Br(14) Br 0.12845(4) 0.090811(13) 0.15429(3) 0.04292(12) Uani 1 1 d . . .
Ti Ti 0.39804(8) -0.2500 0.02039(5) 0.02311(16) Uani 1 2 d S . .
O(1) O 0.3508(2) -0.18019(8) 0.09899(15) 0.0276(4) Uani 1 1 d . . .
C(1) C 0.1932(6) -0.2500 -0.1071(4) 0.0476(12) Uani 1 2 d S . .
C(2) C 0.2874(5) -0.19637(16) -0.1261(2) 0.0461(9) Uani 1 1 d . . .
C(3) C 0.4420(4) -0.21630(15) -0.1558(2) 0.0432(8) Uani 1 1 d . . .
C(6) C 0.6539(5) -0.2500 0.0286(4) 0.0371(10) Uani 1 2 d S . .
C(11) C 0.3003(3) -0.11873(12) 0.1100(2) 0.0251(6) Uani 1 1 d . . .
C(12) C 0.1346(3) -0.10599(13) 0.1209(2) 0.0292(6) Uani 1 1 d . . .
C(13) C 0.0844(3) -0.04274(13) 0.1317(2) 0.0321(7) Uani 1 1 d . . .
C(14) C 0.1990(4) 0.00490(13) 0.1342(2) 0.0309(6) Uani 1 1 d . . .
C(15) C 0.3628(3) -0.00747(13) 0.1259(2) 0.0308(6) Uani 1 1 d . . .
C(16) C 0.4158(3) -0.06984(13) 0.1126(2) 0.0270(6) Uani 1 1 d . . .
C(17) C 0.0127(3) -0.15948(14) 0.1251(3) 0.0403(8) Uani 1 1 d . . .
C(18) C 0.5943(3) -0.08527(13) 0.1026(3) 0.0363(7) Uani 1 1 d . . .
H(1) H 0.0830 -0.2500 -0.0848 0.057 Uiso 1 2 calc SR . .
H(2) H 0.2523 -0.1534 -0.1200 0.055 Uiso 1 1 calc R . .
H(3) H 0.5313 -0.1895 -0.1729 0.052 Uiso 1 1 calc R . .
H(13) H -0.0278 -0.0327 0.1373 0.039 Uiso 1 1 calc R . .
H(15) H 0.4392 0.0264 0.1291 0.037 Uiso 1 1 calc R . .
H(6A) H 0.702(4) -0.2119(13) -0.003(3) 0.056 Uiso 1 1 d . . .
H(6C) H 0.676(6) -0.2500 0.097(4) 0.056 Uiso 1 2 d S . .
H(17A) H 0.0028 -0.1789 0.0553 0.060 Uiso 1 1 calc R . .
H(17B) H -0.0931 -0.1427 0.1470 0.060 Uiso 1 1 calc R . .
H(17C) H 0.0492 -0.1917 0.1756 0.060 Uiso 1 1 calc R . .
H(18A) H 0.6168 -0.1008 0.0314 0.054 Uiso 1 1 calc R . .
H(18B) H 0.6234 -0.1182 0.1539 0.054 Uiso 1 1 calc R . .
H(18C) H 0.6585 -0.0468 0.1161 0.054 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
Br(14) C(14) 1.912(3) . . ?
Ti O(1) 1.8160(18) . . ?
Ti O(1) 1.8161(18) . . ?
Ti C(6) 2.108(4) . . ?
Ti C(1) 2.338(4) . . ?
Ti C(2) 2.360(3) . . ?
Ti C(2) 2.360(3) . . ?
Ti C(3) 2.377(3) . . ?
Ti C(3) 2.377(3) . . ?
O(1) C(11) 1.362(3) . . ?
C(1) C(2) 1.388(4) . . ?
C(1) C(2) 1.388(4) . . ?
C(2) C(3) 1.392(5) . . ?
C(3) C(3) 1.415(6) . . ?
C(6) H(6A) 0.98(3) . . ?
C(6) H(6C) 0.89(5) . . ?
C(11) C(12) 1.397(3) . . ?
C(11) C(16) 1.399(4) . . ?
C(12) C(13) 1.397(4) . . ?
C(12) C(17) 1.506(4) . . ?
C(13) C(14) 1.375(4) . . ?
C(14) C(15) 1.377(4) . . ?
C(15) C(16) 1.390(4) . . ?
C(16) C(18) 1.509(4) . . ?
