#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005321.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_2005321
_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  41.121(2)
_cell_length_b  7.039(2)
_cell_length_c  7.085(2)
_cell_angle_alpha  90.
_cell_angle_beta  94.90(1)
_cell_angle_gamma  90.
_cell_volume  2043.2(9)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.289
_cell_measurement_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O1 0.99092(4) 0.2659(4) -0.0160(3) 0.1027(7)
 O2 0.95870(4) 0.2753(3) -0.2808(2) 0.0872(6)
 C1 0.87573(4) 0.2376(3) 0.0200(3) 0.0453(5)
 C2 0.90291(5) 0.2562(3) -0.0819(3) 0.0509(6)
 C3 0.93437(5) 0.2541(3) 0.0093(3) 0.0542(6)
 C4 0.93888(5) 0.2355(4) 0.2039(3) 0.0639(7)
 C5 0.91198(6) 0.2180(4) 0.3072(3) 0.0662(8)
 C6 0.88102(5) 0.2181(3) 0.2154(3) 0.0557(6)
 C7 0.84209(4) 0.2399(3) -0.0757(3) 0.0427(5)
 C8 0.83452(5) 0.3458(3) -0.2399(3) 0.0526(6)
 C9 0.80286(5) 0.3521(3) -0.3233(3) 0.0580(7)
 C10 0.77847(5) 0.2519(3) -0.2475(3) 0.0557(6)
 C11 0.78566(5) 0.1443(3) -0.0878(3) 0.0545(6)
 C12 0.81698(5) 0.1373(3) -0.0031(3) 0.0496(6)
 C13 0.96267(5) 0.2666(4) -0.1058(3) 0.0649(7)
 H1 1.0110(9) 0.278(5) -0.103(5) 0.20(2)
 H2 0.9000 0.2711 -0.2198 0.0610
 H4 0.9610 0.2355 0.2678 0.0767
 H5 0.9149 0.2044 0.4454 0.0793
 H6 0.8621 0.2042 0.2900 0.0664
 H8 0.8518 0.4163 -0.2969 0.0629
 H9 0.7978 0.4293 -0.4371 0.0691
 H10 0.7562 0.2568 -0.3071 0.0666
 H11 0.7684 0.0726 -0.0337 0.0648
 H12 0.8217 0.0586 0.1102 0.0593
_cod_database_code 2005321