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#$Date: 2018-08-16 18:47:30 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060844.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_4060844
loop_
_publ_author_name
'Ahn, Yi Joon'
'Rubio, Ramel J.'
'Hollis, T. Keith'
'Tham, Fook S.'
'Donnadieu, Bruno'
_publ_section_title
;
 Slip--Inversion--Slip Mechanism of Phosphametallocene Isomerization.
 Spectroscopic Characterization of an (η1-Phospholyl)titanium Complex.
 Synthesis and Structures of Chiral Mono(phospholyl)titanium Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1079
_journal_page_last               1083
_journal_paper_doi               10.1021/om050357h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C12 H12 Cl3 P Ti'
_chemical_formula_weight         341.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.797(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7957(13)
_cell_length_b                   7.1120(5)
_cell_length_c                   12.4481(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1399.06(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.621
_cod_duplicate_entry             4074601
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ti1 Ti 0.702957(14) 0.26207(3) 0.457404(19) 0.01296(6) Uani 1 1 d . . .
P1 P 0.81343(2) 0.45515(5) 0.40188(3) 0.01744(8) Uani 1 1 d . . .
Cl1 Cl 0.65819(2) 0.04842(5) 0.31964(3) 0.01949(8) Uani 1 1 d . . .
Cl2 Cl 0.59420(2) 0.26128(5) 0.52432(3) 0.01916(8) Uani 1 1 d . . .
Cl3 Cl 0.80349(2) 0.10885(5) 0.59267(3) 0.02046(8) Uani 1 1 d . . .
C1 C 0.78304(8) 0.55629(18) 0.51317(11) 0.0150(2) Uani 1 1 d . . .
C2 C 0.69623(8) 0.60515(18) 0.47752(11) 0.0156(2) Uani 1 1 d . . .
C3 C 0.65307(9) 0.55312(18) 0.36065(11) 0.0167(2) Uani 1 1 d . . .
C4 C 0.70762(9) 0.47044(19) 0.31066(11) 0.0188(3) Uani 1 1 d . . .
H4 H 0.6890 0.4331 0.2284 0.023 Uiso 1 1 calc R . .
C5 C 0.56063(9) 0.5874(2) 0.29838(13) 0.0235(3) Uani 1 1 d . . .
H5A H 0.5516 0.7207 0.2780 0.035 Uiso 1 1 calc R . .
H5B H 0.5282 0.5531 0.3477 0.035 Uiso 1 1 calc R . .
H5C H 0.5418 0.5108 0.2288 0.035 Uiso 1 1 calc R . .
C6 C 0.65321(9) 0.7105(2) 0.54687(12) 0.0195(3) Uani 1 1 d . . .
H6A H 0.6959 0.7623 0.6152 0.029 Uiso 1 1 calc R . .
H6B H 0.6161 0.6247 0.5696 0.029 Uiso 1 1 calc R . .
H6C H 0.6195 0.8132 0.5011 0.029 Uiso 1 1 calc R . .
C7 C 0.84581(8) 0.59138(18) 0.62810(11) 0.0154(2) Uani 1 1 d . . .
C8 C 0.92413(8) 0.66935(19) 0.63759(12) 0.0183(3) Uani 1 1 d . . .
H8 H 0.9369 0.6973 0.5705 0.022 Uiso 1 1 calc R . .
C9 C 0.98375(9) 0.7066(2) 0.74424(13) 0.0216(3) Uani 1 1 d . . .
H9 H 1.0368 0.7604 0.7497 0.026 Uiso 1 1 calc R . .
C10 C 0.96595(9) 0.6656(2) 0.84265(12) 0.0228(3) Uani 1 1 d . . .
H10 H 1.0066 0.6917 0.9154 0.027 Uiso 1 1 calc R . .
C11 C 0.88861(10) 0.5863(2) 0.83475(12) 0.0220(3) Uani 1 1 d . . .
H11 H 0.8765 0.5572 0.9021 0.026 Uiso 1 1 calc R . .
C12 C 0.82861(9) 0.5493(2) 0.72757(12) 0.0190(3) Uani 1 1 d . . .
H12 H 0.7757 0.4952 0.7224 0.023 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_2
_geom_bond_publ_flag
Ti1 Cl1 2.2230(4) . ?
Ti1 Cl3 2.2244(4) . ?
Ti1 Cl2 2.2497(4) . ?
Ti1 C4 2.3741(13) . ?
Ti1 C3 2.3987(13) . ?
Ti1 C1 2.4571(13) . ?
Ti1 C2 2.4593(13) . ?
Ti1 P1 2.5836(4) . ?
P1 C4 1.7585(15) . ?
P1 C1 1.7821(14) . ?
C1 C2 1.4161(19) . ?
C1 C7 1.4828(18) . ?
C2 C3 1.4369(18) . ?
C2 C6 1.5002(19) . ?
C3 C4 1.399(2) . ?
C3 C5 1.5018(19) . ?
C7 C8 1.3952(19) . ?
C7 C12 1.3959(19) . ?
C8 C9 1.3911(19) . ?
C9 C10 1.387(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.3978(19) . ?
