#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009072.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_2009072
loop_
_publ_author_name
'Groux, Laurent F.'
'B\'elanger-Gari\'epy, Francine'
'Zargarian, Davit'
_publ_section_title
;
Benzyl[3-(3-indenyl)propyl]ammonium bromide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C19 H22 N 1+, Br 1-'
_chemical_formula_moiety         'C19 H22 N 1+, Br 1-'
_chemical_formula_sum            'C19 H22 Br N'
_chemical_formula_weight         344.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.45(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.001(9)
_cell_length_b                   7.385(3)
_cell_length_c                   15.078(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1662.8(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.375
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2009072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_group
_atom_site_type_symbol
Br .836025(17) .62150(4) .20808(2) .05655(12) Uani d . 1 . Br
N .63004(11) .6841(2) .25964(11) .0349(4) Uani d . 1 . N
HNA .6282 .8059 .2606 .042 Uiso calc R 1 . H
HNB .6842 .6512 .2440 .042 Uiso calc R 1 . H
C1 .60421(17) .8796(3) -.17670(15) .0501(6) Uani d . 1 . C
H1A .6472 .8134 -.2084 .060 Uiso calc R 1 . H
H1B .5492 .8946 -.2153 .060 Uiso calc R 1 . H
C2 .58743(15) .7862(3) -.09121(15) .0448(5) Uani d . 1 . C
H2 .5646 .6695 -.0883 .054 Uiso calc R 1 . H
C3 .60902(13) .8901(3) -.02006(14) .0355(5) Uani d . 1 . C
C3A .64292(13) 1.0634(3) -.05061(14) .0345(5) Uani d . 1 . C
C4 .67448(14) 1.2144(3) -.00314(16) .0410(5) Uani d . 1 . C
H4 .6746 1.2185 .0585 .049 Uiso calc R 1 . H
C5 .70595(16) 1.3597(3) -.04956(19) .0515(6) Uani d . 1 . C
H5 .7283 1.4613 -.0185 .062 Uiso calc R 1 . H
C6 .70440(17) 1.3551(4) -.14155(19) .0547(7) Uani d . 1 . C
H6 .7255 1.4541 -.1714 .066 Uiso calc R 1 . H
C7 .67208(15) 1.2062(4) -.18950(16) .0501(6) Uani d . 1 . C
H7 .6709 1.2045 -.2513 .060 Uiso calc R 1 . H
C7A .64120(14) 1.0585(3) -.14389(15) .0406(5) Uani d . 1 . C
C8 .60273(14) .8503(3) .07692(14) .0383(5) Uani d . 1 . C
H8A .5562 .9257 .0981 .046 Uiso calc R 1 . H
H8B .6589 .8834 .1101 .046 Uiso calc R 1 . H
C9 .58248(17) .6543(3) .09654(15) .0455(6) Uani d . 1 . C
H9A .6340 .5814 .0851 .055 Uiso calc R 1 . H
H9B .5325 .6151 .0555 .055 Uiso calc R 1 . H
C10 .56009(15) .6173(3) .19078(14) .0439(5) Uani d . 1 . C
H10A .5035 .6749 .1997 .053 Uiso calc R 1 . H
H10B .5527 .4879 .1983 .053 Uiso calc R 1 . H
C11 .62000(14) .6147(3) .35153(14) .0406(5) Uani d . 1 . C
H11A .6625 .6767 .3936 .049 Uiso calc R 1 . H
H11B .6345 .4867 .3539 .049 Uiso calc R 1 . H
C12 .52653(14) .6409(3) .37966(13) .0365(5) Uani d . 1 . C
C13 .46898(16) .4948(4) .38211(15) .0454(6) Uani d . 1 . C
H13 .4870 .3810 .3644 .054 Uiso calc R 1 . H
C14 .38445(16) .5171(4) .41090(16) .0546(7) Uani d . 1 . C
H14 .3462 .4183 .4125 .066 Uiso calc R 1 . H
C15 .35723(16) .6850(4) .43697(16) .0564(7) Uani d . 1 . C
H15 .3008 .7000 .4566 .068 Uiso calc R 1 . H
C16 .41374(17) .8306(4) .43389(17) .0537(7) Uani d . 1 . C
H16 .3953 .9444 .4511 .064 Uiso calc R 1 . H
C17 .49826(15) .8089(3) .40521(15) .0441(5) Uani d . 1 . C
H17 .5361 .9083 .4032 .053 Uiso calc 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 .04427(15) .04382(17) .0851(2) .01112(11) .02472(13) .01812(14)
N .0286(8) .0358(10) .0410(10) .0007(7) .0075(7) -.0031(8)
C1 .0546(14) .0584(16) .0367(12) -.0001(12) .0013(10) -.0018(12)
C2 .0482(13) .0419(14) .0439(13) -.0030(10) .0019(10) -.0008(11)
C3 .0303(9) .0385(12) .0376(11) .0023(9) .0033(8) .0017(9)
C3A .0282(9) .0369(12) .0390(11) .0065(8) .0061(8) .0041(9)
C4 .0343(11) .0415(13) .0484(13) .0020(9) .0096(9) -.0022(10)
C5 .0441(13) .0381(14) .0749(18) .0015(10) .0186(12) -.0011(12)
C6 .0515(14) .0441(15) .0721(17) .0082(12) .0245(13) .0168(13)
C7 .0465(13) .0600(17) .0453(14) .0129(12) .0124(11) .0165(12)
C7A .0344(10) .0480(13) .0395(12) .0080(10) .0049(9) .0054(10)
C8 .0393(11) .0383(13) .0379(11) -.0002(9) .0065(9) -.0007(10)
C9 .0579(14) .0411(14) .0381(12) -.0073(11) .0078(10) -.0014(10)
C10 .0447(12) .0474(14) .0394(12) -.0119(11) .0033(9) -.0003(11)
C11 .0358(11) .0495(14) .0364(11) .0027(10) .0029(8) .0021(10)
C12 .0360(10) .0463(13) .0273(10) -.0025(10) .0028(8) .0000(9)
C13 .0506(13) .0459(14) .0395(12) -.0075(11) .0037(10) .0026(10)
C14 .0465(13) .0698(19) .0476(14) -.0215(13) .0049(11) .0105(13)
C15 .0381(12) .089(2) .0439(14) -.0045(13) .0104(10) .0006(14)
C16 .0465(13) .0639(18) .0524(14) .0058(12) .0128(11) -.0120(13)
C17 .0405(11) .0494(14) .0435(13) -.0053(10) .0085(10) -.0070(11)
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
N C10 . 1.489(3) y
N C11 . 1.498(3) y
N HNA . .9000 ?
N HNB . .9000 ?
C1 C7A . 1.499(3) y
C1 C2 . 1.504(3) y
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C3 . 1.334(3) y
C2 H2 . .9300 ?
C3 C3A . 1.467(3) y
C3 C8 . 1.503(3) y
C3A C4 . 1.384(3) y
C3A C7A . 1.405(3) y
C4 C5 . 1.388(3) y
C4 H4 . .9300 ?
C5 C6 . 1.385(4) y
C5 H5 . .9300 ?
C6 C7 . 1.379(4) y
C6 H6 . .9300 ?
C7 C7A . 1.392(3) y
C7 H7 . .9300 ?
C8 C9 . 1.514(3) y
C8 H8A . .9700 ?
C8 H8B . .9700 ?
C9 C10 . 1.516(3) y
C9 H9A . .9700 ?
C9 H9B . .9700 ?
C10 H10A . .9700 ?
C10 H10B . .9700 ?
C11 C12 . 1.515(3) y
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C17 . 1.378(3) ?
C12 C13 . 1.384(3) ?
C13 C14 . 1.389(3) ?
C13 H13 . .9300 ?
C14 C15 . 1.375(4) ?
C14 H14 . .9300 ?
C15 C16 . 1.372(4) ?
C15 H15 . .9300 ?
C16 C17 . 1.387(3) ?
C16 H16 . .9300 ?
C17 H17 . .9300 ?