#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200659.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_2200659
loop_
_publ_author_name
'Degen, Alexander'
'Bolte, Michael'
_publ_section_title
;
The twinned crystal structure of 3-indolylacetic acid
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o999
_journal_page_last               o1000
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H9 N O2'
_chemical_formula_moiety         'C10 H9 N O2'
_chemical_formula_sum            'C10 H9 N O2'
_chemical_formula_weight         175.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.848(2)
_cell_length_b                   5.2214(7)
_cell_length_c                   9.5680(10)
_cell_measurement_temperature    100(2)
_cell_volume                     858.39(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.356
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2200659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, 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_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .78667(9) .2286(3) .31213(17) .0508(4) Uani d . 1 . . N
H1 .8077(14) .099(5) .276(3) .087(8) Uiso d . 1 . . H
C1 .71228(10) .3206(3) .2555(2) .0492(4) Uani d . 1 . . C
H1A .6752 .2530 .1730 .059 Uiso calc R 1 . . H
C2 .70028(9) .5233(3) .33589(18) .0421(4) Uani d . 1 . . C
C3 .77160(8) .5603(3) .44932(16) .0356(3) Uani d . 1 . . C
C4 .79686(9) .7378(3) .56268(19) .0428(4) Uani d . 1 . . C
H4 .7625 .8676 .5775 .051 Uiso calc R 1 . . H
C5 .87205(10) .7234(3) .6530(2) .0496(4) Uani d . 1 . . C
H5 .8889 .8439 .7294 .060 Uiso calc R 1 . . H
C6 .92328(9) .5336(3) .6329(2) .0522(4) Uani d . 1 . . C
H6 .9745 .5264 .6961 .063 Uiso calc R 1 . . H
C7 .90057(9) .3563(3) .5222(2) .0491(4) Uani d . 1 . . C
H7 .9355 .2276 .5084 .059 Uiso calc R 1 . . H
C8 .82467(9) .3714(3) .43107(19) .0405(4) Uani d . 1 . . C
C9 .62743(9) .6794(3) .3094(2) .0500(4) Uani d . 1 . . C
H9B .5993 .6681 .2051 .060 Uiso calc R 1 . . H
H9A .6420 .8610 .3311 .060 Uiso calc R 1 . . H
C10 .57321(8) .6008(3) .39668(18) .0395(3) Uani d . 1 . . C
O1 .58057(7) .4048(2) .46829(14) .0512(3) Uani d . 1 . . O
O2 .51619(7) .7638(2) .38738(15) .0548(3) Uani d . 1 . . O
H2 .4854(14) .697(5) .444(3) .084(7) Uiso d . 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
N1 .0638(9) .0389(7) .0580(9) -.0064(7) .0308(8) -.0095(6)
C1 .0536(9) .0515(9) .0460(10) -.0176(7) .0192(9) -.0014(8)
C2 .0411(8) .0452(8) .0453(9) -.0084(6) .0207(7) .0063(7)
C3 .0362(7) .0326(7) .0442(8) -.0049(5) .0213(7) .0033(6)
C4 .0470(8) .0353(7) .0546(10) -.0013(7) .0281(8) -.0027(7)
C5 .0511(9) .0454(9) .0553(11) -.0147(8) .0197(8) -.0075(7)
C6 .0379(8) .0556(10) .0629(11) -.0063(7) .0134(8) .0063(9)
C7 .0423(8) .0414(8) .0700(12) .0062(7) .0263(9) .0061(8)
C8 .0461(8) .0303(7) .0525(10) -.0047(6) .0259(7) -.0012(7)
C9 .0401(8) .0579(10) .0551(11) -.0036(7) .0181(8) .0168(8)
C10 .0331(7) .0454(8) .0397(8) -.0040(6) .0093(7) .0057(7)
O1 .0438(6) .0571(7) .0582(7) .0055(5) .0233(6) .0199(6)
O2 .0484(6) .0542(6) .0688(9) .0067(5) .0278(6) .0212(6)
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
N1 C8 . 1.376(2) ?
N1 C1 . 1.378(2) ?
N1 H1 . .89(3) ?
C1 C2 . 1.359(2) ?
C1 H1A . .9500 ?
C2 C3 . 1.445(2) ?
C2 C9 . 1.497(2) ?
C3 C4 . 1.405(2) ?
C3 C8 . 1.410(2) ?
C4 C5 . 1.388(2) ?
C4 H4 . .9500 ?
C5 C6 . 1.396(2) ?
C5 H5 . .9500 ?
C6 C7 . 1.382(3) ?
C6 H6 . .9500 ?
C7 C8 . 1.401(2) ?
C7 H7 . .9500 ?
C9 C10 . 1.497(2) ?
C9 H9B . .9900 ?
C9 H9A . .9900 ?
C10 O1 . 1.2187(18) ?
C10 O2 . 1.3110(19) ?
O2 H2 . .94(3) ?