#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013022.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_2013022
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o637
_journal_page_last  o639
_publ_section_title
;
o- and m-Benzenedicarbaldehyde
;
loop_
_publ_author_name
  'Britton, Doyle'
_chemical_name_common  isophthalaldehyde
_chemical_formula_moiety  'C8 H6 O2'
_chemical_formula_sum  'C8 H6 O2'
_chemical_formula_weight  134.13
_chemical_melting_point  '360-362 K'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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'
_cell_length_a  3.7760(10)
_cell_length_b  11.171(3)
_cell_length_c  15.229(4)
_cell_angle_alpha  90
_cell_angle_beta  94.980(10)
_cell_angle_gamma  90
_cell_volume  640.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  174(2)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  174(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
  O1 0.5734(3) 0.90024(10) 0.80041(7) 0.0430(3) Uani d . 1 . . O
  O3 0.8064(3) 0.89332(9) 0.38797(6) 0.0369(3) Uani d . 1 . . O
  C1 0.5787(3) 0.82684(12) 0.65384(8) 0.0260(3) Uani d . 1 . . C
  C2 0.6535(3) 0.85677(12) 0.56903(9) 0.0249(3) Uani d . 1 . . C
  H2 0.7593 0.9318 0.5579 0.030 Uiso calc R 1 . . H
  C3 0.5726(3) 0.77623(11) 0.50021(9) 0.0254(3) Uani d . 1 . . C
  C4 0.4192(4) 0.66585(12) 0.51721(9) 0.0291(3) Uani d . 1 . . C
  H4 0.3606 0.6116 0.4701 0.035 Uiso calc R 1 . . H
  C5 0.3517(4) 0.63477(12) 0.60246(10) 0.0312(3) Uani d . 1 . . C
  H5 0.2522 0.5589 0.6139 0.037 Uiso calc R 1 . . H
  C6 0.4300(4) 0.71482(12) 0.67039(9) 0.0295(3) Uani d . 1 . . C
  H6 0.3830 0.6940 0.7287 0.035 Uiso calc R 1 . . H
  C7 0.6546(4) 0.91429(13) 0.72568(9) 0.0314(3) Uani d . 1 . . C
  H1 0.7744 0.9861 0.7126 0.038 Uiso calc R 1 . . H
  C8 0.6506(4) 0.80486(13) 0.40942(9) 0.0303(3) Uani d . 1 . . C
  H3 0.5727 0.7497 0.3644 0.036 Uiso calc R 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
  O1 0.0589(8) 0.0430(7) 0.0280(6) 0.0027(5) 0.0100(5) -0.0015(5)
  O3 0.0472(7) 0.0354(6) 0.0293(6) -0.0051(5) 0.0103(5) 0.0044(4)
  C1 0.0243(7) 0.0276(7) 0.0263(7) 0.0060(5) 0.0034(5) 0.0027(5)
  C2 0.0236(6) 0.0228(7) 0.0286(7) 0.0029(5) 0.0046(5) 0.0030(5)
  C3 0.0234(7) 0.0264(7) 0.0268(7) 0.0042(5) 0.0037(5) 0.0024(5)
  C4 0.0292(7) 0.0254(7) 0.0329(7) -0.0002(6) 0.0044(6) -0.0018(6)
  C5 0.0313(7) 0.0237(7) 0.0394(8) -0.0003(6) 0.0081(6) 0.0059(6)
  C6 0.0293(7) 0.0313(7) 0.0291(7) 0.0044(6) 0.0084(6) 0.0080(6)
  C7 0.0330(8) 0.0328(8) 0.0284(7) 0.0040(6) 0.0026(6) 0.0016(6)
  C8 0.0339(8) 0.0306(7) 0.0270(7) -0.0001(6) 0.0057(6) -0.0016(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 C7 . 1.2143(17) ?
  O3 C8 . 1.2094(17) ?
  C1 C2 . 1.3867(19) ?
  C1 C6 . 1.4033(19) ?
  C1 C7 . 1.4761(19) ?
  C2 C3 . 1.3948(19) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.3961(19) ?
  C3 C8 . 1.4736(18) ?
  C4 C5 . 1.389(2) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.380(2) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 H1 . 0.9500 ?
  C8 H3 . 0.9500 ?