#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005322.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_2005322
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2320
_journal_page_last  2323
_publ_section_title
;
Biphenyl-3-carboxylic Acid at 296 and 203 K
;
_chemical_formula_iupac  'C13 H10 O2'
_chemical_formula_moiety  'C13 H10 O2'
_chemical_formula_sum  'C13 H10 O2'
_chemical_formula_weight  198.22
_symmetry_cell_setting  monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,y,1/2 -z'
 '-x,-y,-z'
 'x, -y, 1/2 +z'
 ' 1/2 +x, 1/2 +y, z'
 ' 1/2 -x, 1/2+y, 1/2 -z'
 ' 1/2 -x, 1/2 -y, -z'
 ' 1/2 +x, 1/2 -y, 1/2 +z'
_cell_length_a  41.065(3)
_cell_length_b  6.965(3)
_cell_length_c  7.051(3)
_cell_angle_alpha  90
_cell_angle_beta  94.83(2)
_cell_angle_gamma  90
_cell_volume  2009.5(12)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.310
_cell_measurement_temperature  203
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 0.99099(3) 0.2678(3) -0.0143(2) 0.0731(5)
 O2 0.95872(3) 0.2790(2) -0.2821(2) 0.0597(4)
 C1 0.87548(4) 0.2377(2) 0.0207(2) 0.0310(4)
 C2 0.90275(4) 0.2578(3) -0.0818(2) 0.0347(4)
 C3 0.93425(4) 0.2552(3) 0.0090(2) 0.0370(4)
 C4 0.93877(4) 0.2345(3) 0.2054(3) 0.0432(5)
 C5 0.91177(4) 0.2152(3) 0.3087(2) 0.0443(5)
 C6 0.88069(4) 0.2160(3) 0.2177(2) 0.0376(5)
 C7 0.84183(4) 0.2397(2) -0.0754(2) 0.0293(4)
 C8 0.83419(4) 0.3477(3) -0.2401(2) 0.0353(5)
 C9 0.80241(4) 0.3540(3) -0.3250(2) 0.0390(5)
 C10 0.77785(4) 0.2529(3) -0.2480(2) 0.0371(4)
 C11 0.78518(4) 0.1427(3) -0.0872(2) 0.0362(5)
 C12 0.81665(4) 0.1360(2) -0.0013(2) 0.0326(4)
 C13 0.96262(4) 0.2688(3) -0.1057(3) 0.0447(5)
 H1 1.0117(7) 0.276(4) -0.110(4) 0.13(1)
 H2 0.8998 0.2742 -0.2202 0.0416
 H4 0.9608 0.2337 0.2700 0.0518
 H5 0.9148 0.2008 0.4474 0.0531
 H6 0.8619 0.2010 0.2930 0.0451
 H8 0.8515 0.4198 -0.2964 0.0425
 H9 0.7974 0.4307 -0.4403 0.0467
 H10 0.7554 0.2592 -0.3068 0.0445
 H11 0.7679 0.0686 -0.0335 0.0435
 H12 0.8214 0.0574 0.1131 0.0391
_cod_database_code 2005322