#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006078.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_2006078
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	494
_journal_page_last 	496
_publ_section_title
;
2,4-Dibromo-5-hydroxybenzaldehyde
;
_chemical_formula_sum 	'C7 H4 Br2 O2'
_chemical_formula_weight 	279.92
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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 	3.9851(5)
_cell_length_b 	16.547(3)
_cell_length_c 	11.841(2)
_cell_angle_alpha 	90.00
_cell_angle_beta 	93.20(1)
_cell_angle_gamma 	90.00
_cell_volume 	779.6(2)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	2.385
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0279
_refine_ls_wR_factor_obs 	0.0507
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Br1 1 0.77362(13) 0.69805(3) 0.30888(4) 0.0427(2)
 Br2 1 0.69311(13) 0.36890(3) 0.41705(4) 0.0423(2)
 O1 1 0.1178(11) 0.6344(2) 0.0098(3) 0.0598(10)
 O2 1 0.3008(9) 0.3601(2) 0.1920(3) 0.0434(8)
 H2 1 0.2075(140) 0.3577(7) 0.1286(21) 0.065
 C1 1 0.4172(11) 0.5804(2) 0.1701(3) 0.0310(10)
 C2 1 0.6101(11) 0.5938(2) 0.2687(3) 0.0307(9)
 C3 1 0.6934(11) 0.5306(2) 0.3422(3) 0.0322(10)
 H3 1 0.8197(11) 0.5401(2) 0.4093(3) 0.048
 C4 1 0.5862(11) 0.4534(2) 0.3143(3) 0.0309(10)
 C5 1 0.3963(11) 0.4374(2) 0.2144(4) 0.0312(9)
 C6 1 0.3164(12) 0.5015(3) 0.1434(4) 0.0339(10)
 H6 1 0.1920(12) 0.4919(3) 0.0759(4) 0.051
 C7 1 0.3032(12) 0.6460(3) 0.0921(4) 0.0405(11)
 H7 1 0.3778(12) 0.7004(3) 0.0966(4) 0.061
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Br1 C2 . 1.895(4)
 Br2 C4 . 1.887(4)
 O1 C7 . 1.205(6)
 O2 C5 . 1.356(5)
 O2 H2 . 0.82
 C1 C2 . 1.380(6)
 C1 C6 . 1.397(6)
 C1 C7 . 1.479(6)
 C2 C3 . 1.389(6)
 C3 C4 . 1.380(6)
 C3 H3 . 0.93
 C4 C5 . 1.394(6)
 C5 C6 . 1.380(6)
 C6 H6 . 0.93
 C7 H7 . 0.95
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Br1 0.0477(3) -0.0039(2) -0.0112(2) 0.0279(2) -0.0040(2) 0.0509(3)
 Br2 0.0556(3) 0.0057(2) -0.0081(2) 0.0340(2) 0.0037(2) 0.0361(2)
 O1 0.084(3) -0.009(2) -0.028(2) 0.046(2) 0.011(2) 0.046(2)
 O2 0.061(2) -0.0053(15) -0.013(2) 0.028(2) -0.0029(14) 0.040(2)
 C1 0.031(2) 0.001(2) 0.000(2) 0.030(2) 0.000(2) 0.032(2)
 C2 0.034(2) -0.003(2) 0.000(2) 0.024(2) -0.004(2) 0.034(2)
 C3 0.029(2) 0.002(2) -0.005(2) 0.037(2) -0.005(2) 0.030(2)
 C4 0.036(3) 0.008(2) 0.000(2) 0.032(2) 0.002(2) 0.025(2)
 C5 0.032(2) -0.001(2) 0.001(2) 0.029(2) -0.003(2) 0.033(2)
 C6 0.041(2) -0.004(2) -0.006(2) 0.031(2) -0.001(2) 0.029(2)
 C7 0.046(3) -0.003(2) -0.007(2) 0.033(2) 0.006(2) 0.041(3)