#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008147.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_2008147
loop_
_publ_author_name
'Dobson, Allison J.'
'Gerkin, Roger E.'
_publ_section_title
;
Hydrogen bonding in 4-aminohippuric acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              206
_journal_page_last               208
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C9 H10 N2 O3'
_chemical_formula_sum            'C9 H10 N2 O3'
_chemical_formula_weight         194.19
_chemical_name_common            '4-aminohippuric acid '
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  ?
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2530(10)
_cell_length_b                   11.2035(9)
_cell_length_c                   8.0080(10)
_cell_measurement_temperature    296
_cell_volume                     919.9(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.402
_refine_ls_wR_factor_obs         0.059
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008147
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_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 0.0505(6) 0.0380(5) 0.0793(7) 0.0045(5) 0.0112(6) -0.0045(5)
O2 0.0587(6) 0.0546(6) 0.0906(8) -0.0160(5) 0.0144(6) 0.0022(6)
O3 0.0535(5) 0.0445(5) 0.0582(6) -0.0050(4) -0.0079(5) -0.0153(5)
N1 0.0581(7) 0.0296(5) 0.0580(7) 0.0008(6) -0.0119(6) -0.0047(5)
N2 0.0595(9) 0.0337(6) 0.1140(10) 0.0033(7) -0.0082(8) 0.0074(7)
C1 0.0387(7) 0.0347(6) 0.0409(7) 0.0014(5) 0.0015(6) -0.0028(6)
C2 0.0402(7) 0.0355(6) 0.0475(8) 0.0044(6) -0.0058(7) 0.0007(6)
C3 0.0448(8) 0.0350(6) 0.0581(9) -0.0031(6) -0.0073(7) -0.0014(6)
C4 0.0461(8) 0.0331(6) 0.0563(9) 0.0012(6) 0.0074(6) 0.0040(6)
C5 0.0366(7) 0.0453(7) 0.0686(10) 0.0085(6) -0.0048(7) 0.0056(7)
C6 0.0391(7) 0.0419(7) 0.0589(9) -0.0007(6) -0.0048(7) -0.0038(6)
C7 0.0410(7) 0.0372(6) 0.0455(7) -0.0021(5) 0.0063(6) -0.0067(5)
C8 0.0526(8) 0.0287(6) 0.0620(10) 0.0005(6) 0.0014(8) -0.0018(6)
C9 0.0466(7) 0.0390(6) 0.0480(8) -0.0033(6) -0.0050(6) -0.0024(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 0.11460(10) 0.84525(8) 0.38490(10) 0.0559(3) Uani ? ?
O2 0.03930(10) 0.66271(9) 0.44210(10) 0.0680(3) Uani ? ?
O3 0.40406(8) 0.54495(8) 0.50730(10) 0.0521(3) Uani ? ?
N1 0.26050(10) 0.55863(9) 0.29630(10) 0.0486(3) Uani ? ?
N2 0.36790(10) -0.00710(10) 0.3414(2) 0.0690(5) Uani ? ?
C1 0.34280(10) 0.36470(10) 0.3762(2) 0.0381(3) Uani ? ?
C2 0.24530(10) 0.29840(10) 0.2990(2) 0.0410(3) Uani ? ?
C3 0.25270(10) 0.17590(10) 0.2891(2) 0.0459(4) Uani ? ?
C4 0.35880(10) 0.11480(10) 0.3555(2) 0.0452(4) Uani ? ?
C5 0.45740(10) 0.18100(10) 0.4319(2) 0.0502(4) Uani ? ?
C6 0.44890(10) 0.30300(10) 0.4414(2) 0.0467(4) Uani ? ?
C7 0.33860(10) 0.49540(10) 0.3965(2) 0.0412(3) Uani ? ?
C8 0.2482(2) 0.68760(10) 0.3093(2) 0.0478(4) Uani ? ?
C9 0.12180(10) 0.72700(10) 0.3872(2) 0.0445(3) Uani ? ?
H1N2 0.2900(10) -0.0450(10) 0.332(2) 0.100(7) Uani ? ?
H1 0.039(2) 0.8750(10) 0.439(2) 0.096(6) Uani ? ?
H1N1 0.2100(10) 0.5270(10) 0.222(2) 0.069(5) Uani ? ?
H2 0.1690(10) 0.3420(10) 0.252(2) 0.053(4) Uani ? ?
H2N2 0.4300(10) -0.0450(10) 0.408(2) 0.088(6) Uani ? ?
H3 0.1840(10) 0.1300(10) 0.232(2) 0.056(4) Uani ? ?
H5 0.5340(10) 0.1390(10) 0.478(2) 0.063(4) Uani ? ?
H6 0.5170(10) 0.3520(10) 0.498(2) 0.064(4) Uani ? ?
H8B 0.3210(10) 0.7190(10) 0.381(2) 0.063(4) Uani ? ?
H8A 0.2570(10) 0.7240(10) 0.197(2) 0.063(4) Uani ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 ? ? 1.327(2) yes
O1 H1 ? ? 0.95(2) no
O2 C9 ? ? 1.195(2) yes
O3 C7 ? ? 1.244(2) yes
N1 C7 ? ? 1.337(2) yes
N1 C8 ? ? 1.454(2) yes
N1 H1N1 ? ? 0.87(2) no
N2 C4 ? ? 1.373(2) yes
N2 H1N2 ? ? 0.91(2) no
N2 H2N2 ? ? 0.93(2) no
C1 C2 ? ? 1.391(2) no
C1 C6 ? ? 1.390(2) no
C1 C7 ? ? 1.474(2) no
C2 C3 ? ? 1.377(2) no
C2 H2 ? ? 1.00(2) no
C3 C4 ? ? 1.391(2) no
C3 H3 ? ? 0.98(2) no
C4 C5 ? ? 1.395(2) no
C5 C6 ? ? 1.372(2) no
C5 H5 ? ? 0.99(2) no
C6 H6 ? ? 0.99(2) no
C8 C9 ? ? 1.504(3) no
C8 H8B ? ? 1.00(2) no
C8 H8A ? ? 0.99(2) no