#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200567.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_2200567
loop_
_publ_author_name
'Oswald M. Peeters'
'Norbert M. Blaton'
'Camiel J. De Ranter'
_publ_section_title
;
(R)-1-{(2-Oxo-1,2-dihydroquinolin-6-yl)[3-(trifluoromethyl)phenyl]methyl}-
1H-1,2,4-triazol-4-ium bromide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o655
_journal_page_last               o656
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C19 H14 F3 N4 O 1+, Br 1-'
_chemical_formula_moiety         'C19 H14 F3 N4 O 1+, Br 1-'
_chemical_formula_sum            'C19 H14 Br F3 N4 O'
_chemical_formula_weight         451.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.058(4)
_cell_length_b                   16.212(8)
_cell_length_c                   17.029(9)
_cell_measurement_temperature    293
_cell_volume                     1949(2)
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      1.525
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200567
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
1/2-X,-Y,1/2+Z
1/2+X,1/2-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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Br .45252(5) 1.10851(2) .41140(2) .05350(10) aniso . . . 1 Br
N1 .2842(4) 1.0773(2) .5893(2) .0434(9) aniso . . . 1 N
C2 .1134(5) 1.1068(2) .6127(2) .0480(10) aniso . . . 1 C
C3 .0385(7) 1.0728(2) .6841(2) .0570(10) aniso . . . 1 C
C4 .1324(6) 1.0157(2) .7245(2) .0560(10) aniso . . . 1 C
C5 .3106(5) .9852(2) .6979(2) .0420(10) aniso . . . 1 C
C6 .4113(5) .9232(2) .7376(2) .0460(10) aniso . . . 1 C
C7 .5804(5) .8941(2) .7093(2) .0410(10) aniso . . . 1 C
C8 .6521(5) .9279(2) .6395(2) .0470(10) aniso . . . 1 C
C9 .5575(6) .9889(2) .6004(2) .0480(10) aniso . . . 1 C
C10 .3846(5) 1.0175(2) .6292(2) .0390(10) aniso . . . 1 C
O11 .0312(4) 1.1609(2) .57380(10) .0640(10) aniso . . . 1 O
C12 .6953(5) .8275(2) .7502(2) .0440(10) aniso . . . 1 C
N13 .5872(4) .7932(2) .8170(2) .0384(9) aniso . . . 1 N
N14 .4368(5) .7405(2) .8069(2) .0500(10) aniso . . . 1 N
C15 .3699(6) .7333(2) .8779(2) .0540(10) aniso . . . 1 C
N16 .4703(4) .7775(2) .9302(2) .0480(10) aniso . . . 1 N
C17 .6034(5) .8156(2) .8901(2) .0470(10) aniso . . . 1 C
C18 .7636(5) .7612(2) .6948(2) .0500(10) aniso . . . 1 C
C19 .6417(6) .7213(2) .6449(2) .060(2) aniso . . . 1 C
C20 .7065(7) .6616(3) .5940(3) .070(2) aniso . . . 1 C
C21 .8946(7) .6420(3) .5925(3) .089(2) aniso . . . 1 C
C22 1.0170(7) .6816(3) .6416(3) .090(2) aniso . . . 1 C
C23 .9533(7) .7409(3) .6928(2) .068(2) aniso . . . 1 C
C24A .582(2) .6210(10) .5340(10) .080(7) aniso . . . .5 C
F25A .647(3) .6300(8) .4607(7) .161(7) aniso . . . .5 F
F26A .408(2) .649(2) .5340(10) .137(7) aniso . . . .5 F
F27A .561(3) .5420(10) .5490(10) .170(10) aniso . . . .5 F
C24B .557(3) .6150(10) .5510(10) .130(10) aniso . . . .5 C
F25B .635(2) .5758(9) .4899(8) .151(8) aniso . . . .5 F
F26B .436(3) .6670(10) .5170(10) .147(8) aniso . . . .5 F
F27B .462(3) .5580(10) .5890(10) .180(9) aniso . . . .5 F
H1 .3328 1.0970 .5469 .054 iso calc N1 R 1 H
H3 -.0783 1.0911 .7025 .071 iso calc C3 R 1 H
H4 .0809 .9954 .7709 .070 iso calc C4 R 1 H
H6 .3624 .9015 .7839 .058 iso calc C6 R 1 H
H8 .7662 .9084 .6194 .058 iso calc C8 R 1 H
H9 .6083 1.0113 .5548 .060 iso calc C9 R 1 H
H12 .8081 .8543 .7720 .055 iso calc C12 R 1 H
H15 .2651 .7012 .8909 .067 iso calc C15 R 1 H
H16 .4512 .7803 .9800 .060 iso calc N16 R 1 H
H17 .6928 .8520 .9104 .059 iso calc C17 R 1 H
H19 .5135 .7347 .6454 .075 iso calc C19 R 1 H
H21 .9390 .6018 .5582 .111 iso calc C21 R 1 H
H22 1.1452 .6683 .6405 .112 iso calc C22 R 1 H
H23 1.0381 .7674 .7261 .084 iso calc C23 R 1 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
Br .0456(2) .0716(2) .0431(2) -.0051(2) .0067(2) .0027(2)
N1 .050(2) .044(2) .0360(10) .0050(10) .008(2) .003(2)
C2 .057(2) .045(2) .042(2) .006(2) .003(2) -.001(2)
C3 .058(2) .064(2) .047(2) .016(3) .013(2) .008(2)
C4 .059(2) .065(3) .043(2) .012(2) .014(2) .012(2)
C5 .045(2) .045(2) .036(2) .004(2) .001(2) .000(2)
C6 .050(3) .050(2) .038(2) .000(2) .011(2) .009(2)
C7 .039(2) .047(2) .037(2) -.001(2) .002(2) -.001(2)
C8 .035(2) .056(2) .050(2) .004(2) .008(2) .003(2)
C9 .051(2) .053(2) .039(2) -.002(2) .009(2) .009(2)
C10 .046(2) .037(2) .035(2) -.001(2) .002(2) -.003(2)
O11 .076(2) .067(2) .050(2) .032(2) .012(2) .0160(10)
C12 .037(2) .055(2) .039(2) .000(2) -.001(2) .005(2)
N13 .035(2) .044(2) .037(2) .0000(10) -.0010(10) .0030(10)
N14 .051(2) .051(2) .049(2) -.010(2) .002(2) -.007(2)
C15 .055(2) .054(2) .052(2) -.014(2) .005(2) -.002(2)
N16 .043(2) .064(2) .037(2) .006(2) .003(2) .0040(10)
C17 .042(2) .060(2) .039(2) -.003(2) -.005(2) -.005(2)
C18 .045(2) .059(3) .044(2) .017(2) .008(2) .013(2)
C19 .053(2) .073(3) .054(2) .021(2) .001(2) -.008(2)
C20 .077(3) .078(3) .056(3) .023(3) .008(3) -.012(3)
C21 .096(4) .094(3) .075(3) .046(3) .024(3) -.009(3)
C22 .057(3) .111(4) .101(4) .037(3) .024(3) .004(3)
C23 .046(2) .078(3) .078(3) .019(3) .006(3) .008(3)
C24A .090(10) .080(10) .064(8) .020(10) .000(10) -.046(9)
F25A .180(10) .23(2) .070(6) .040(10) -.004(6) -.052(8)
F26A .066(7) .18(2) .170(10) .019(8) .008(8) -.120(10)
F27A .20(2) .114(9) .20(2) -.010(10) -.05(2) -.050(10)
C24B .14(3) .17(3) .090(10) .07(2) .010(10) -.04(2)
F25B .136(8) .17(2) .14(2) .010(10) .030(10) -.110(10)
F26B .18(2) .150(10) .107(7) .040(10) -.090(10) -.044(7)
F27B .22(2) .140(10) .180(10) -.060(10) -.010(10) -.038(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 1.357(5) no
N1 C10 1.379(4) no
N1 H1 .860 no
C2 C3 1.436(5) no
C2 O11 1.242(4) no
C3 C4 1.330(5) no
C3 H3 .930 no
C4 C5 1.426(5) no
C4 H4 .930 no
C5 C6 1.404(5) no
C5 C10 1.385(5) no
C6 C7 1.370(5) no
C6 H6 .930 no
C7 C8 1.405(5) no
C7 C12 1.518(5) no
C8 C9 1.366(5) no
C8 H8 .930 no
C9 C10 1.394(5) no
C9 H9 .930 no
C12 N13 1.479(4) no
C12 C18 1.508(5) no
C12 H12 .980 no
N13 N14 1.373(4) no
N13 C17 1.302(4) no
N14 C15 1.303(5) no
C15 N16 1.345(5) no
C15 H15 .930 no
N16 C17 1.315(4) no
N16 H16 .860 no
C17 H17 .930 no
C18 C19 1.373(5) no
C18 C23 1.379(6) no
C19 C20 1.376(6) no
C19 H19 .930 no
C20 C21 1.366(7) no
C20 C24A 1.50(2) no
C20 C24B 1.49(2) no
C21 C22 1.363(7) no
C21 H21 .930 no
C22 C23 1.373(7) no
C22 H22 .930 no
C23 H23 .930 no
C24A F25A 1.34(2) no
C24A F26A 1.31(2) no
C24A F27A 1.31(2) no
C24B F25B 1.33(3) no
C24B F26B 1.33(3) no
C24B F27B 1.31(3) no