#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202102.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_2202102
loop_
_publ_author_name
'Karaday\?i, Nevzat'
'G\"oz\"uye\;sil, Sanem '
'G\"uzel, Bilgehan '
'B\"uy\"ukg\"ung\"or, Orhan'
_publ_section_title
;
N-[3,5-Bis(trifluoromethyl)phenyl]salicylaldimine
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o161
_journal_page_last               o163
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H9 F6 N O'
_chemical_formula_moiety         'C15 H9 F6 N O'
_chemical_formula_sum            'C15 H9 F6 N O'
_chemical_formula_weight         333.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5090(10)
_cell_length_b                   26.634(2)
_cell_length_c                   7.8540(10)
_cell_measurement_temperature    180(2)
_cell_volume                     1395.3(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.586
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2202102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C12 0.2074(4) 0.90153(12) 0.1261(5) 0.0490(8) Uani d D 1 A . C
C14 -0.0075(6) 0.91051(14) -0.0061(6) 0.0642(10) Uani d DU 1 . . C
F1A -0.1096(9) 0.8692(2) -0.0784(14) 0.116(4) Uani d PDU 0.639(14) A 1 F
F2A -0.0984(9) 0.9350(5) 0.0669(11) 0.138(5) Uani d PDU 0.639(14) A 1 F
F3A -0.0283(8) 0.9355(4) -0.1585(10) 0.132(4) Uani d PDU 0.639(14) A 1 F
F1B -0.0707(16) 0.8904(7) -0.1714(14) 0.109(6) Uani d PDU 0.361(14) A 2 F
F2B -0.1287(11) 0.8926(6) 0.0629(18) 0.102(5) Uani d PDU 0.361(14) A 2 F
F3B -0.0635(14) 0.9572(3) -0.035(3) 0.103(6) Uani d PDU 0.361(14) A 2 F
C10 0.5439(5) 0.93086(12) 0.2953(5) 0.0501(9) Uani d D 1 A . C
C15 0.6928(5) 0.97260(14) 0.3501(6) 0.0623(10) Uani d DU 1 . . C
F4A 0.8756(8) 0.9567(3) 0.4029(13) 0.096(2) Uani d PDU 0.639(14) A 1 F
F5A 0.7045(13) 0.9985(4) 0.4971(9) 0.089(2) Uani d PDU 0.639(14) A 1 F
F6A 0.6681(17) 1.0013(5) 0.2131(15) 0.144(5) Uani d PDU 0.639(14) A 1 F
F4B 0.8762(16) 0.9587(6) 0.451(3) 0.149(7) Uani d PDU 0.361(14) A 2 F
F5B 0.637(4) 1.0118(7) 0.410(4) 0.166(7) Uani d PDU 0.361(14) A 2 F
F6B 0.6673(18) 0.9991(7) 0.193(2) 0.087(5) Uani d PDU 0.361(14) A 2 F
O1 0.4776(3) 0.69821(9) 0.3629(4) 0.0642(7) Uani d . 1 . . O
H1 0.4496 0.7277 0.3320 0.096 Uiso calc R 1 . . H
N1 0.5228(4) 0.79528(10) 0.3935(4) 0.0493(7) Uani d . 1 . . N
C1 0.9071(5) 0.73333(14) 0.8136(5) 0.0562(9) Uani d . 1 . . C
H1A 0.9718 0.7618 0.8826 0.067 Uiso calc R 1 . . H
C2 0.9792(6) 0.68696(15) 0.8896(6) 0.0657(11) Uani d . 1 . . C
H2 1.0923 0.6840 1.0078 0.079 Uiso calc R 1 . . H
C3 0.8803(6) 0.64458(16) 0.7871(6) 0.0678(11) Uani d . 1 . . C
H3 0.9279 0.6129 0.8377 0.081 Uiso calc R 1 . . H
C4 0.7136(5) 0.64847(14) 0.6129(6) 0.0635(10) Uani d . 1 . . C
H4 0.6480 0.6197 0.5464 0.076 Uiso calc R 1 . . H
C5 0.6433(5) 0.69580(13) 0.5362(5) 0.0527(9) Uani d . 1 . . C
C6 0.7410(5) 0.73888(12) 0.6373(5) 0.0481(8) Uani d . 1 . . C
C7 0.6716(5) 0.78797(13) 0.5579(5) 0.0503(9) Uani d . 1 . . C
H7 0.7386 0.8158 0.6303 0.060 Uiso calc R 1 . . H
C8 0.4697(5) 0.84496(12) 0.3242(4) 0.0462(8) Uani d . 1 A . C
C9 0.6062(4) 0.88344(12) 0.3683(5) 0.0497(9) Uani d . 1 . . C
H9 0.7414 0.8774 0.4480 0.060 Uiso calc R 1 A . H
C11 0.3427(5) 0.94034(13) 0.1737(5) 0.0531(9) Uani d . 1 . . C
H11 0.3003 0.9724 0.1253 0.064 Uiso calc R 1 A . H
C13 0.2691(4) 0.85405(13) 0.1997(5) 0.0494(9) Uani d . 1 . . C
H13 0.1763 0.8281 0.1660 0.059 Uiso calc R 1 A . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C12 0.0446(18) 0.053(2) 0.0483(19) -0.0005(16) 0.0202(16) -0.0031(16)
C14 0.058(2) 0.059(2) 0.065(2) -0.0027(19) 0.019(2) -0.004(2)
F1A 0.060(3) 0.080(4) 0.140(8) -0.013(2) -0.013(4) -0.025(4)
F2A 0.071(4) 0.206(12) 0.119(6) 0.044(7) 0.027(3) -0.061(7)
F3A 0.070(3) 0.193(10) 0.099(5) 0.003(4) 0.010(3) 0.067(6)
F1B 0.081(7) 0.134(14) 0.072(6) 0.012(8) 0.002(5) -0.041(7)
F2B 0.046(4) 0.122(11) 0.125(9) -0.004(6) 0.029(5) 0.025(8)
F3B 0.062(5) 0.057(5) 0.158(14) 0.021(3) 0.023(7) 0.003(5)
C10 0.0493(19) 0.050(2) 0.0485(19) -0.0072(16) 0.0201(16) -0.0030(16)
C15 0.065(2) 0.048(2) 0.068(2) -0.0061(18) 0.025(2) 0.0044(19)
F4A 0.059(3) 0.077(4) 0.174(6) -0.024(3) 0.073(4) -0.038(4)
F5A 0.090(4) 0.090(5) 0.097(4) -0.046(3) 0.053(3) -0.053(3)
F6A 0.172(8) 0.115(8) 0.094(5) -0.089(5) 0.017(5) 0.016(5)
F4B 0.086(7) 0.090(9) 0.145(9) -0.040(5) -0.055(7) 0.071(7)
F5B 0.211(17) 0.107(11) 0.278(19) -0.093(9) 0.197(16) -0.109(14)
F6B 0.055(6) 0.107(12) 0.097(9) -0.003(7) 0.032(6) 0.048(8)
O1 0.0539(15) 0.0540(15) 0.0853(18) -0.0043(11) 0.0326(14) -0.0109(13)
N1 0.0473(16) 0.0478(17) 0.0591(18) 0.0004(12) 0.0300(15) 0.0010(14)
C1 0.058(2) 0.062(2) 0.054(2) 0.0021(17) 0.0300(18) 0.0056(18)
C2 0.065(2) 0.077(3) 0.065(2) 0.007(2) 0.038(2) 0.016(2)
C3 0.071(2) 0.063(3) 0.086(3) 0.015(2) 0.050(2) 0.023(2)
C4 0.064(2) 0.049(2) 0.092(3) -0.0026(18) 0.048(2) 0.006(2)
C5 0.0420(18) 0.056(2) 0.068(2) -0.0014(16) 0.0323(19) 0.0015(19)
C6 0.0514(19) 0.045(2) 0.060(2) 0.0015(15) 0.0361(17) 0.0002(16)
C7 0.0496(19) 0.054(2) 0.056(2) -0.0053(16) 0.0317(18) -0.0051(17)
C8 0.0470(18) 0.0478(19) 0.0478(18) -0.0036(15) 0.0250(16) -0.0054(15)
C9 0.0403(17) 0.055(2) 0.0520(19) -0.0026(15) 0.0199(15) -0.0017(17)
C11 0.060(2) 0.048(2) 0.0524(19) 0.0018(16) 0.0267(18) 0.0000(16)
C13 0.0465(19) 0.050(2) 0.0543(19) -0.0090(15) 0.0249(17) -0.0093(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C12 C11 . 1.375(4) yes
C12 C13 . 1.379(5) yes
C12 C14 . 1.483(5) ?
C14 F2A . 1.257(6) ?
C14 F1B . 1.277(8) ?
C14 F3B . 1.299(7) ?
C14 F1A . 1.312(6) ?
C14 F3A . 1.315(6) ?
C14 F2B . 1.343(8) ?
C10 C9 . 1.377(4) ?
C10 C11 . 1.391(4) ?
C10 C15 . 1.493(5) ?
C15 F6A . 1.262(8) ?
C15 F4B . 1.289(10) ?
C15 F5B . 1.294(11) ?
C15 F4A . 1.309(6) ?
C15 F5A . 1.313(7) ?
C15 F6B . 1.355(10) ?
O1 C5 . 1.360(4) yes
O1 H1 . 0.8200 ?
N1 C7 . 1.276(4) yes
N1 C8 . 1.417(4) yes
C1 C2 . 1.370(5) ?
C1 C6 . 1.381(4) yes
C1 H1A . 0.9300 ?
C2 C3 . 1.387(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.370(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.392(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.397(5) ?
C6 C7 . 1.439(4) yes
C7 H7 . 0.9300 ?
C8 C9 . 1.377(4) yes
C8 C13 . 1.389(4) ?
C9 H9 . 0.9300 ?
C11 H11 . 0.9300 ?
C13 H13 . 0.9300 ?