#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100414.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_4100414
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C15 H10 Cl2 F3 N O2'
_chemical_formula_weight         364.14
_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                92.987(4)
_cell_angle_beta                 106.117(3)
_cell_angle_gamma                112.401(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0718(16)
_cell_length_b                   8.6934(18)
_cell_length_c                   12.536(3)
_cell_measurement_temperature    298(2)
_cell_volume                     768.9(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.573
_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               4100414
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 0.2811(3) 0.5949(3) 0.5948(2) 0.0728(6) Uani 1 1 d . . .
C2 C 0.3117(4) 0.6262(4) 0.4940(2) 0.0895(8) Uani 1 1 d . . .
H2 H 0.3507 0.5575 0.4571 0.107 Uiso 1 1 calc R . .
C3 C 0.2853(4) 0.7574(5) 0.4473(2) 0.0939(9) Uani 1 1 d . . .
H3 H 0.3021 0.7761 0.3779 0.113 Uiso 1 1 calc R . .
C4 C 0.2334(3) 0.8614(4) 0.5050(2) 0.0789(7) Uani 1 1 d . . .
C5 C 0.2070(3) 0.8346(3) 0.60736(18) 0.0698(6) Uani 1 1 d . . .
H5 H 0.1752 0.9080 0.6457 0.084 Uiso 1 1 calc R . .
C6 C 0.2275(3) 0.6992(3) 0.65361(17) 0.0641(5) Uani 1 1 d . . .
C7 C 0.0865(3) 0.7008(2) 0.80672(18) 0.0594(5) Uani 1 1 d . . .
C8 C -0.0733(3) 0.7200(3) 0.74246(19) 0.0701(6) Uani 1 1 d . . .
H8 H -0.0983 0.7153 0.6651 0.084 Uiso 1 1 calc R . .
C9 C -0.1939(3) 0.7456(3) 0.7923(2) 0.0745(6) Uani 1 1 d . . .
H9 H -0.2975 0.7616 0.7481 0.089 Uiso 1 1 calc R . .
C10 C -0.1664(3) 0.7483(3) 0.9061(2) 0.0686(6) Uani 1 1 d . . .
H10 H -0.2520 0.7623 0.9380 0.082 Uiso 1 1 calc R . .
C11 C -0.0097(3) 0.7300(2) 0.97133(18) 0.0570(5) Uani 1 1 d . . .
C12 C 0.1253(3) 0.7144(2) 0.92517(17) 0.0533(4) Uani 1 1 d . . .
C13 C 0.3045(3) 0.7186(2) 0.99665(17) 0.0555(5) Uani 1 1 d . . .
C14 C 0.4125(3) 0.8364(3) 1.11264(19) 0.0689(6) Uani 1 1 d . . .
C15 C -0.0800(4) 0.7648(3) 1.1414(2) 0.0800(7) Uani 1 1 d . . .
H15A H -0.0655 0.8782 1.1343 0.120 Uiso 1 1 calc R . .
H15B H -0.0344 0.7585 1.2197 0.120 Uiso 1 1 calc R . .
H15C H -0.2113 0.6890 1.1101 0.120 Uiso 1 1 calc R . .
Cl1 Cl 0.31470(11) 0.42740(9) 0.65079(7) 0.1010(3) Uani 1 1 d . . .
Cl2 Cl 0.20342(12) 1.03037(13) 0.44799(7) 0.1126(3) Uani 1 1 d . . .
F1 F 0.3682(2) 0.96494(18) 1.12649(13) 0.0862(4) Uani 1 1 d . . .
F2 F 0.3909(3) 0.7530(3) 1.19701(13) 0.1072(6) Uani 1 1 d . . .
F3 F 0.5968(2) 0.9022(2) 1.12564(15) 0.1070(6) Uani 1 1 d . . .
N1 N 0.2065(3) 0.6676(3) 0.75823(17) 0.0705(5) Uani 1 1 d . . .
O1 O 0.0261(2) 0.7180(2) 1.08203(13) 0.0702(4) Uani 1 1 d . . .
O2 O 0.3913(2) 0.6471(2) 0.96688(14) 0.0756(4) Uani 1 1 d . . .
H1N H 0.276(4) 0.624(3) 0.798(2) 0.080(8) Uiso 1 1 d . . .
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 C2 1.375(4) . ?
C1 C6 1.399(3) . ?
C1 Cl1 1.729(3) . ?
C2 C3 1.369(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(3) . ?
C4 Cl2 1.735(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.396(3) . ?
C7 N1 1.383(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.370(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9300 . ?
C11 O1 1.355(2) . ?
C11 C12 1.412(3) . ?
C12 C13 1.461(3) . ?
C13 O2 1.213(2) . ?
C13 C14 1.544(3) . ?
C14 F1 1.314(3) . ?
C14 F2 1.327(3) . ?
C14 F3 1.332(3) . ?
C15 O1 1.428(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 H1N 0.86(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659914
