#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011385.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_2011385
loop_
_publ_author_name
'Smith, Graham'
'Bott, Raymond C.'
'Lynch, Daniel E.'
_publ_section_title
;
The 1:1 adduct of 4-aminobenzoic acid with 4-aminobenzonitrile
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1155
_journal_page_last               1156
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H7 N O2 , C7 H6 N2'
_chemical_formula_sum            'C14 H13 N3 O2'
_chemical_formula_weight         255.28
_chemical_melting_point          480.0(10)
_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
_cell_angle_beta                 94.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.860(3)
_cell_length_b                   32.543(4)
_cell_length_c                   8.538(3)
_cell_measurement_temperature    153
_cell_volume                     1345.6(8)
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    1.260
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '479-481' was changed to '480.0(10)'
- the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011385
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -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 .0491(9) .0533(8) .0542(9) .0077(7) .0128(7) .0026(7)
O2 .0514(10) .0418(7) .0710(10) .0076(7) .0137(8) -.0036(7)
N1 .0560(10) .0610(10) .0640(10) .0030(10) .0180(10) -.0120(10)
N2 .067(2) .0560(10) .0680(10) -.0100(10) -.0070(10) -.0010(10)
N3 .188(3) .0780(10) .135(2) -.061(2) .030(2) -.0180(10)
C1 .0360(10) .0443(10) .0420(10) .0033(9) -.0031(8) -.0062(9)
C2 .0510(10) .0479(10) .0520(10) .0000(10) .0070(10) .0024(10)
C3 .0550(10) .0440(10) .0580(10) .0090(10) .0060(10) -.0025(9)
C4 .0350(10) .0560(10) .0480(10) .0029(10) -.0048(9) -.0105(9)
C5 .0440(10) .0530(10) .0550(10) -.0060(10) .0110(10) -.0010(10)
C6 .0420(10) .0450(10) .0550(10) -.0016(10) .0022(9) -.0011(9)
C7 .0350(10) .0448(10) .0490(10) .0047(9) -.0055(9) -.0052(9)
C11 .082(2) .0630(10) .067(2) -.0170(10) .0240(10) -.0120(10)
C12 .080(2) .0570(10) .077(2) .0020(10) .0150(10) .0100(10)
C13 .064(2) .0620(10) .069(2) -.0030(10) -.0020(10) .0040(10)
C14 .0560(10) .0540(10) .0490(10) -.0040(10) .0130(9) -.0031(9)
C15 .058(2) .0670(10) .0600(10) -.0050(10) .0020(10) .0060(10)
C16 .070(2) .0800(10) .067(2) -.0260(10) .0020(10) -.0030(10)
C17 .119(3) .0730(10) .093(2) -.034(2) .030(2) -.012(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .3550(3) .04485(4) .0193(2) .0517(4) Uani ? ?
O2 .2661(3) -.01288(4) .1487(2) .0544(5) Uani ? ?
N1 -.4703(4) .11097(6) .5062(2) .0595(7) Uani ? ?
N2 .0888(5) .10283(7) -.2321(3) .0646(7) Uani ? ?
N3 .5519(6) .29556(6) -.1002(3) .1330(10) Uani ? ?
C1 .0395(4) .04765(5) .2181(2) .0411(5) Uani ? ?
C2 .0082(4) .09006(5) .2065(2) .0502(6) Uani ? ?
C3 -.1637(4) .11087(5) .2983(2) .0523(7) Uani ? ?
C4 -.3106(4) .08980(6) .4072(2) .0467(6) Uani ? ?
C5 -.2797(4) .04707(6) .4189(2) .0503(6) Uani ? ?
C6 -.1088(4) .02650(5) .3247(2) .0476(6) Uani ? ?
C7 .2318(4) .02670(6) .1203(2) .0435(6) Uani ? ?
C11 .3737(5) .22182(7) -.1439(3) .0695(8) Uani ? ?
C12 .1585(5) .21454(7) -.2567(3) .0709(8) Uani ? ?
C13 .0615(5) .17520(6) -.2841(2) .0652(7) Uani ? ?
C14 .1776(4) .14211(6) -.2008(2) .0526(6) Uani ? ?
C15 .3976(5) .14955(6) -.0887(2) .0617(7) Uani ? ?
C16 .4934(5) .18879(7) -.0609(2) .0723(8) Uani ? ?
C17 .4746(6) .26314(7) -.1189(3) .0935(10) Uani ? ?
H2 .1072 .1048 .1334 .060 Uani ? ?
H02 .390(5) -.0258(6) .091(2) .097(9) Uani ? ?
H3 -.1832 .1398 .2881 .063 Uani ? ?
H5 -.3774 .03219 .4924 .060 Uani ? ?
H6 -.0921 -.0025 .3327 .057 Uani ? ?
H10 -.500(4) .1406(6) .481(2) .078(7) Uani ? ?
H11 -.574(4) .0953(6) .562(2) .078(9) Uani ? ?
H12 .0772 .2368 -.3158 .085 Uani ? ?
H13 -.0877 .1707 -.3613 .079 Uani ? ?
H15 .4815 .1273 -.0310 .074 Uani ? ?
H16 .6433 .1934 .0159 .087 Uani ? ?
H20 .134(5) .0803(6) -.162(2) .096(9) Uani ? ?
H21 -.057(4) .0981(6) -.276(2) .056(8) 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 C7 ? ? 1.240(3) yes
O2 C7 ? ? 1.319(3) yes
N1 C4 ? ? 1.379(4) yes
N2 C14 ? ? 1.368(4) yes
N3 C17 ? ? 1.127(4) yes
C1 C2 ? ? 1.391(4) yes
C1 C6 ? ? 1.389(4) yes
C1 C7 ? ? 1.472(4) yes
C2 C3 ? ? 1.371(4) yes
C3 C4 ? ? 1.399(4) yes
C4 C5 ? ? 1.401(4) yes
C5 C6 ? ? 1.378(4) yes
C11 C12 ? ? 1.382(5) yes
C11 C16 ? ? 1.388(5) yes
C11 C17 ? ? 1.441(4) yes
C12 C13 ? ? 1.377(4) yes
C13 C14 ? ? 1.385(4) yes
C14 C15 ? ? 1.395(4) yes
C15 C16 ? ? 1.373(4) yes