#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063147.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_4063147
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0499254
_journal_year                    2004
_chemical_formula_moiety         'C12 H10 Cl2 F2 Ti1'
_chemical_formula_sum            'C12 H10 Cl2 F2 Ti'
_chemical_formula_weight         311
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.927(3)
_cell_length_b                   10.5590(17)
_cell_length_c                   7.1439(10)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1201.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.719
_cod_database_code               4063147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 -0.36537(6) 0.25 0.71073(13) 0.0279(3) Uani 1 2 d S . .
F1 F -0.1143(2) 0.25 0.4274(5) 0.0569(11) Uani 1 2 d S . .
F2 F -0.2368(2) 0.25 0.3062(5) 0.0490(9) Uani 1 2 d S . .
Cl1 Cl -0.15694(9) 0.25 0.8145(2) 0.0492(5) Uani 1 2 d S . .
Cl2 Cl -0.42278(11) 0.25 0.4141(2) 0.0799(8) Uani 1 2 d S . .
C1 C -0.2314(3) 0.25 0.6311(8) 0.0320(14) Uani 1 2 d S . .
C2 C -0.1960(4) 0.25 0.4670(8) 0.0387(14) Uani 1 2 d S . .
C3 C -0.3755(3) 0.0270(4) 0.6714(7) 0.0601(14) Uani 1 1 d . . .
H3 H -0.3695 -0.0084 0.5529 0.072 Uiso 1 1 calc R . .
C4 C -0.4499(3) 0.0682(5) 0.7521(9) 0.0681(16) Uani 1 1 d . . .
H4 H -0.5027 0.0644 0.697 0.082 Uiso 1 1 calc R . .
C5 C -0.4328(4) 0.1148(4) 0.9238(8) 0.0627(15) Uani 1 1 d . . .
H5 H -0.4716 0.1482 1.0076 0.075 Uiso 1 1 calc R . .
C6 C -0.3480(3) 0.1040(4) 0.9527(6) 0.0518(13) Uani 1 1 d . . .
H6 H -0.3193 0.1303 1.0592 0.062 Uiso 1 1 calc R . .
C7 C -0.3123(3) 0.0478(4) 0.7979(6) 0.0454(11) Uani 1 1 d . . .
H7 H -0.2559 0.0278 0.7822 0.055 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 C1 2.208(5) . ?
Ti1 Cl2 2.3078(18) . ?
Ti1 C6 2.332(4) 8_565 ?
Ti1 C6 2.332(4) . ?
Ti1 C5 2.347(5) 8_565 ?
Ti1 C5 2.347(5) . ?
Ti1 C4 2.363(5) . ?
Ti1 C4 2.363(5) 8_565 ?
Ti1 C3 2.377(5) . ?
Ti1 C3 2.377(5) 8_565 ?
Ti1 C7 2.379(4) 8_565 ?
Ti1 C7 2.379(4) . ?
F1 C2 1.332(7) . ?
F2 C2 1.320(6) . ?
Cl1 C1 1.767(5) . ?
C1 C2 1.301(8) . ?
C3 C7 1.370(6) . ?
C3 C4 1.388(7) . ?
C4 C5 1.349(7) . ?
C5 C6 1.372(7) . ?
C6 C7 1.377(6) . ?
