#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013023.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_2013023
loop_
_publ_author_name
'Britton, Doyle'
_publ_section_title
;
o- and m-Benzenedicarbaldehyde
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o637
_journal_page_last               o639
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C8 H6 O2'
_chemical_formula_sum            'C8 H6 O2'
_chemical_formula_weight         134.13
_chemical_melting_point          362.0(10)
_chemical_name_common            isophthalaldehyde
_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
_cell_angle_beta                 110.419(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.374(3)
_cell_length_b                   3.8110(10)
_cell_length_c                   15.721(4)
_cell_measurement_temperature    173(2)
_cell_volume                     638.6(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.395
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '361-363 K' was changed to
'362.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2013023
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_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.35851(11) 0.5573(3) 0.62691(8) 0.0277(3) Uani d . 1 . . C
C2 0.36368(11) 0.6242(3) 0.54146(8) 0.0276(3) Uani d . 1 . . C
H2 0.4346 0.7393 0.5356 0.033 Uiso calc R 1 . . H
C3 0.26449(11) 0.5219(3) 0.46424(8) 0.0283(3) Uani d . 1 . . C
C4 0.16007(12) 0.3563(3) 0.47298(9) 0.0312(3) Uani d . 1 . . C
H4 0.0929 0.2845 0.4203 0.037 Uiso calc R 1 . . H
C5 0.15386(12) 0.2957(3) 0.55856(9) 0.0327(3) Uani d . 1 . . C
H5 0.0818 0.1876 0.5644 0.039 Uiso calc R 1 . . H
C6 0.25272(12) 0.3931(3) 0.63500(9) 0.0304(3) Uani d . 1 . . C
H6 0.2490 0.3485 0.6935 0.036 Uiso calc R 1 . . H
C7 0.46497(12) 0.6640(4) 0.70790(9) 0.0338(3) Uani d . 1 . . C
H1 0.5316 0.7898 0.6986 0.041 Uiso calc R 1 . . H
C8 0.26791(13) 0.5905(4) 0.37271(9) 0.0348(3) Uani d . 1 . . C
H3 0.2050 0.4858 0.3224 0.042 Uiso calc R 1 . . H
O1 0.47326(10) 0.6023(3) 0.78532(6) 0.0459(3) Uani d . 1 . . O
O3 0.34604(10) 0.7722(3) 0.35779(7) 0.0467(3) Uani d . 1 . . O
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
C1 0.0301(6) 0.0258(6) 0.0274(6) 0.0036(5) 0.0102(5) 0.0002(5)
C2 0.0281(6) 0.0272(6) 0.0291(6) 0.0020(5) 0.0121(5) 0.0012(5)
C3 0.0309(6) 0.0272(6) 0.0272(6) 0.0056(5) 0.0108(5) 0.0016(5)
C4 0.0286(6) 0.0308(7) 0.0316(6) 0.0016(5) 0.0072(5) -0.0032(5)
C5 0.0308(6) 0.0300(7) 0.0401(7) -0.0014(5) 0.0160(5) -0.0008(5)
C6 0.0365(7) 0.0289(7) 0.0298(6) 0.0030(5) 0.0166(5) 0.0022(5)
C7 0.0343(7) 0.0372(7) 0.0295(6) 0.0020(5) 0.0109(5) -0.0020(5)
C8 0.0368(7) 0.0395(8) 0.0273(6) 0.0081(6) 0.0101(5) 0.0023(5)
O1 0.0472(6) 0.0622(7) 0.0262(5) 0.0001(5) 0.0101(4) -0.0001(5)
O3 0.0534(7) 0.0560(7) 0.0358(6) -0.0003(5) 0.0219(5) 0.0087(5)
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
C1 C2 . 1.3886(17) ?
C1 C6 . 1.4009(18) ?
C1 C7 . 1.4754(18) ?
C2 C3 . 1.3938(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3934(18) ?
C3 C8 . 1.4764(17) ?
C4 C5 . 1.3910(18) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3797(19) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 O1 . 1.2106(16) ?
C7 H1 . 0.9500 ?
C8 O3 . 1.2122(18) ?
C8 H3 . 0.9500 ?