#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:47:30 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/08/4060843.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_4060843
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            'C8 H10 Cl3 P Ti'
_chemical_formula_weight         291.38
_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                102.390(2)
_cell_angle_beta                 92.824(2)
_cell_angle_gamma                109.062(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7877(9)
_cell_length_b                   6.9647(9)
_cell_length_c                   12.9311(17)
_cell_measurement_temperature    218(2)
_cell_volume                     559.60(13)
_diffrn_ambient_temperature      218(2)
_exptl_crystal_density_diffrn    1.729
_cod_duplicate_entry             4074602
_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               4060843
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.23153(4) 0.57319(4) 0.20275(2) 0.02320(9) Uani 1 1 d . . .
Cl1 Cl 0.42908(7) 0.75116(6) 0.35830(3) 0.03337(11) Uani 1 1 d . . .
Cl2 Cl -0.04786(8) 0.67743(8) 0.21248(5) 0.04236(13) Uani 1 1 d . . .
Cl3 Cl 0.40556(9) 0.74232(8) 0.08844(4) 0.04442(13) Uani 1 1 d . . .
P1 P 0.38010(8) 0.27250(8) 0.15806(4) 0.03423(12) Uani 1 1 d . . .
C1 C 0.1618(3) 0.2550(3) 0.07378(14) 0.0347(4) Uani 1 1 d . . .
H1 H 0.1682 0.2600 0.0019 0.045(7) Uiso 1 1 calc R . .
C2 C -0.0231(3) 0.2331(2) 0.12109(14) 0.0283(3) Uani 1 1 d . . .
H2 H -0.1536 0.2174 0.0855 0.050(7) Uiso 1 1 calc R . .
C3 C 0.0172(2) 0.2383(2) 0.23458(13) 0.0245(3) Uani 1 1 d . . .
C4 C -0.1459(3) 0.2143(3) 0.31028(15) 0.0322(4) Uani 1 1 d . . .
H4A H -0.2762 0.1022 0.2743 0.044(6) Uiso 1 1 calc R . .
H4B H -0.1763 0.3447 0.3302 0.041(6) Uiso 1 1 calc R . .
C5 C -0.0714(3) 0.1628(3) 0.41099(14) 0.0333(4) Uani 1 1 d . . .
H5A H -0.1644 0.1803 0.4652 0.053(7) Uiso 1 1 calc R . .
H5B H -0.0790 0.0163 0.3943 0.028(5) Uiso 1 1 calc R . .
C6 C 0.1536(3) 0.3048(3) 0.45530(13) 0.0309(3) Uani 1 1 d . . .
H6A H 0.1931 0.2786 0.5235 0.036(6) Uiso 1 1 calc R . .
H6B H 0.1633 0.4516 0.4683 0.035(6) Uiso 1 1 calc R . .
C7 C 0.3046(3) 0.2639(3) 0.37660(14) 0.0294(3) Uani 1 1 d . . .
H7A H 0.4431 0.3736 0.3993 0.034(6) Uiso 1 1 calc R . .
H7B H 0.3205 0.1292 0.3771 0.035(6) Uiso 1 1 calc R . .
C8 C 0.2268(2) 0.2605(2) 0.26500(13) 0.0239(3) Uani 1 1 d . . .
