#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062866.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_4062866
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C17 H11 Cl5 O2'
_chemical_formula_weight         424.51
_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                87.725(2)
_cell_angle_beta                 89.223(2)
_cell_angle_gamma                70.993(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9424(8)
_cell_length_b                   10.3011(10)
_cell_length_c                   10.8711(10)
_cell_measurement_temperature    173(2)
_cell_volume                     840.27(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.678
_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               4062866
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
C1 C 0.2765(2) 0.66089(17) 0.54669(15) 0.0258(3) Uani 1 1 d . . .
C2 C 0.2734(2) 0.72639(17) 0.65666(15) 0.0255(3) Uani 1 1 d . . .
C3 C 0.2660(2) 0.86309(17) 0.65602(15) 0.0252(3) Uani 1 1 d . . .
C4 C 0.2642(2) 0.93508(17) 0.54492(15) 0.0256(3) Uani 1 1 d . . .
C5 C 0.2674(2) 0.86956(17) 0.43440(15) 0.0258(3) Uani 1 1 d . . .
C6 C 0.2703(2) 0.73419(16) 0.43494(14) 0.0246(3) Uani 1 1 d . . .
C7 C 0.1116(2) 0.71034(17) 0.25908(14) 0.0243(3) Uani 1 1 d . . .
H7 H 0.0415 0.8052 0.2770 0.029 Uiso 1 1 calc R . .
C8 C -0.0036(2) 0.61446(17) 0.26897(15) 0.0254(3) Uani 1 1 d . . .
H8 H -0.0516 0.6024 0.3505 0.031 Uiso 1 1 calc R . .
C9 C -0.1375(2) 0.68784(16) 0.17040(15) 0.0247(3) Uani 1 1 d . . .
C10 C -0.3194(2) 0.71394(18) 0.16146(17) 0.0295(3) Uani 1 1 d . . .
H10 H -0.3817 0.6829 0.2225 0.035 Uiso 1 1 calc R . .
C11 C -0.4060(2) 0.78876(19) 0.05719(18) 0.0323(4) Uani 1 1 d . . .
H11 H -0.5282 0.8080 0.0490 0.039 Uiso 1 1 calc R . .
C12 C -0.3133(2) 0.83471(19) -0.03413(17) 0.0311(4) Uani 1 1 d . . .
H12 H -0.3739 0.8831 -0.1030 0.037 Uiso 1 1 calc R . .
C13 C -0.1301(2) 0.80932(18) -0.02426(16) 0.0278(3) Uani 1 1 d . . .
H13 H -0.0680 0.8412 -0.0849 0.033 Uiso 1 1 calc R . .
C14 C -0.0441(2) 0.73543(16) 0.07847(15) 0.0243(3) Uani 1 1 d . . .
C15 C 0.1476(2) 0.69324(17) 0.12019(15) 0.0254(3) Uani 1 1 d . . .
H15 H 0.2190 0.7461 0.0828 0.031 Uiso 1 1 calc R . .
C16 C 0.2285(2) 0.53523(19) 0.11365(16) 0.0305(3) Uani 1 1 d . . .
H16A H 0.2167 0.5052 0.0317 0.037 Uiso 1 1 calc R . .
H16B H 0.3533 0.5036 0.1366 0.037 Uiso 1 1 calc R . .
C17 C 0.1158(2) 0.48281(17) 0.20816(16) 0.0290(3) Uani 1 1 d . . .
H17 H 0.0405 0.4410 0.1644 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.28008(6) 0.63428(5) 0.79298(4) 0.03421(13) Uani 1 1 d . . .
Cl2 Cl 0.25920(6) 0.94301(5) 0.79290(4) 0.03406(13) Uani 1 1 d . . .
Cl3 Cl 0.26071(7) 1.10292(4) 0.54275(4) 0.03654(13) Uani 1 1 d . . .
Cl4 Cl 0.26920(7) 0.95594(5) 0.29640(4) 0.03550(13) Uani 1 1 d . . .
Cl5 Cl 0.25256(7) 0.35822(5) 0.31868(5) 0.03958(14) Uani 1 1 d . . .
O1 O 0.27554(16) 0.66419(13) 0.32922(11) 0.0270(2) Uani 1 1 d . . .
O2 O 0.2851(2) 0.52722(13) 0.55019(13) 0.0340(3) Uani 1 1 d . . .
H2 H 0.2490 0.5093 0.4848 0.051 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
C1 O2 1.355(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.390(2) . ?
C2 Cl1 1.7197(16) . ?
C3 C4 1.390(2) . ?
C3 Cl2 1.7207(17) . ?
C4 C5 1.397(2) . ?
C4 Cl3 1.7192(17) . ?
C5 C6 1.387(2) . ?
C5 Cl4 1.7159(17) . ?
C6 O1 1.3738(19) . ?
C7 O1 1.4486(19) . ?
C7 C15 1.539(2) . ?
C7 C8 1.549(2) . ?
C8 C9 1.515(2) . ?
C8 C17 1.546(2) . ?
C9 C10 1.385(2) . ?
C9 C14 1.403(2) . ?
C10 C11 1.400(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.396(2) . ?
C13 C14 1.381(2) . ?
C14 C15 1.512(2) . ?
C15 C16 1.547(2) . ?
C16 C17 1.547(2) . ?
C17 Cl5 1.8099(18) . ?
