#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200888.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_2200888
loop_
_publ_author_name
'Benali-Cherif, Noureddine'
'Cherouana, Aouatef'
'Bendjeddou, Lamia'
'Merazig, Hocine'
'Bendheif, Leulmi'
'Bouchouit, Karim'
_publ_section_title
;
m-Carboxyphenylammonium nitrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o156
_journal_page_last               o157
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H8 N O2 1+, N O3 1-'
_chemical_formula_moiety         'C7 H8 N O2 1+, N O3 1-'
_chemical_formula_sum            'C7 H8 N2 O5'
_chemical_formula_weight         200.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 108.06(4)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            8
_cell_length_a                   31.838(2)
_cell_length_b                   5.2080(10)
_cell_length_c                   11.117(3)
_cell_measurement_temperature    298
_cell_volume                     1752.4(7)
_exptl_crystal_density_diffrn    1.517
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C7 H8 N2 O5 '
_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               2200888
loop_
_symmetry_equiv_pos_as_xyz
'X, Y, Z'
'-X, Y, -Z+1/2'
'-X, -Y, -Z'
'X, -Y, Z+1/2'
'X+1/2, Y+1/2, Z'
'-X+1/2, Y+1/2, -Z+1/2'
'-X+1/2, -Y+1/2, -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_occupancy
O1 .30481(3) -.1207(2) .08940(10) .0461(3) Uani ?
O2 .25276(3) -.0041(2) -.08830(10) .0414(3) Uani ?
O3 .45029(4) .8578(2) .19330(10) .0479(3) Uani ?
O4 .46750(4) .6164(2) .35780(10) .0480(3) Uani ?
O5 .45388(6) 1.0155(3) .37520(10) .0814(5) Uani ?
N1 .44230(4) .3585(3) .08530(10) .0360(3) Uani ?
N2 .45727(4) .8322(2) .31060(10) .0381(3) Uani ?
C1 .28983(4) .0198(3) -.01250(10) .0317(3) Uani ?
C2 .32174(4) .2117(3) -.03170(10) .0296(3) Uani ?
C3 .36613(4) .2023(3) .04090(10) .0298(3) Uani ?
C4 .39523(4) .3744(3) .01430(10) .0299(3) Uani ?
C5 .38102(5) .5582(3) -.07910(10) .0378(4) Uani ?
C6 .33674(5) .5676(3) -.14970(10) .0408(4) Uani ?
C7 .30705(4) .3937(3) -.12680(10) .0357(3) Uani ?
H .2852(6) -.244(4) .091(2) .053(5) Uiso ?
H1n .4564(5) .347(4) .027(2) .047(5) Uiso ?
H2n .4483(6) .217(4) .137(2) .053(5) Uiso ?
H3n .4502(7) .498(4) .137(2) .074(7) Uiso ?
H3 .3770(5) .073(3) .106(2) .044(5) Uiso ?
H5 .4014(6) .677(4) -.096(2) .046(5) Uiso ?
H6 .3260(6) .701(4) -.212(2) .052(5) Uiso ?
H7 .2761(5) .392(4) -.179(2) .044(5) Uiso ?
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
O1 .0371(5) .0499(6) .0455(5) -.0145(5) .0044(4) .0171(4)
O2 .0292(4) .0449(6) .0444(5) -.0033(5) .0030(4) .0120(4)
O3 .0444(5) .0485(6) .0463(5) -.0085(5) .0074(4) -.0046(5)
O4 .0526(5) .0356(5) .0641(6) -.0132(5) .0303(4) -.0094(5)
O5 .1230(10) .0476(7) .0838(8) .0141(6) .0472(6) -.0230(7)
N1 .0261(4) .0385(6) .0435(5) .0055(5) .0109(4) .0097(4)
N2 .0334(5) .0315(6) .0523(6) -.0003(5) .0176(4) -.0063(5)
C1 .0291(5) .0331(7) .0323(5) .0006(5) .0086(4) .0061(5)
C2 .0274(5) .0286(6) .0329(5) .0005(5) .0097(4) .0050(5)
C3 .0271(5) .0279(6) .0339(6) -.0010(5) .0085(4) .0039(5)
C4 .0267(5) .0288(6) .0349(6) .0038(5) .0106(4) .0047(5)
C5 .0385(6) .0325(7) .0459(6) -.0032(6) .0184(5) .0074(5)
C6 .0446(7) .0359(7) .0421(6) -.0109(6) .0138(5) .0002(6)
C7 .0328(6) .0392(7) .0334(6) -.0035(6) .0077(5) .0009(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
O1 C1 . 1.308(2) ?
O1 H . .90(2) ?
O2 C1 . 1.2250(10) ?
O3 N2 . 1.260(2) ?
O4 N2 . 1.240(2) ?
O5 N2 . 1.219(2) ?
N1 C4 . 1.464(2) ?
N1 H1n . .90(2) ?
N1 H2n . .92(2) ?
N1 H3n . .91(2) ?
C1 C2 . 1.487(2) ?
C2 C3 . 1.394(2) ?
C2 C7 . 1.389(2) ?
C3 C4 . 1.385(2) ?
C3 H3 . .98(2) ?
C4 C5 . 1.381(2) ?
C5 C6 . 1.385(2) ?
C5 H5 . .96(2) ?
C6 C7 . 1.388(2) ?
C6 H6 . .97(2) ?
C7 H7 . .98(2) ?