#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004984.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_2004984
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1486
_journal_page_last    	1488
_publ_section_title
;
Xanthene-9-carboxylic Acid
;
_chemical_formula_iupac    	'C14 H10 O3'
_chemical_formula_moiety    	'C14 H10 O3'
_chemical_formula_sum    	'C14 H10 O3'
_chemical_formula_weight    	226.23
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x, -y, 1/2+ z'
'1/2-x, 1/2+y,1/2+z'
'1/2+ x, 1/2 -y, z'
_symmetry_space_group_name_H-M    	'P n a 21'
_cell_length_a    	16.139(1)
_cell_length_b    	5.117(1)
_cell_length_c    	26.887(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2220.4(6)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.353
_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
O1A 0.5629(2) 0.3366(6) 0.2398 0.079(1)
O2A 0.6004(2) 0.7415(5) 0.2559(2) 0.0692(10)
O10A 0.4845(2) 0.2705(6) 0.1131(2) 0.0664(10)
C1A 0.6261(3) 0.8154(8) 0.1334(2) 0.060(1)
C2A 0.6774(3) 0.7872(10) 0.0926(2) 0.071(2)
C3A 0.6637(3) 0.5859(11) 0.0600(2) 0.073(2)
C4A 0.5986(3) 0.4171(10) 0.0672(2) 0.068(1)
C5A 0.3523(3) 0.1661(9) 0.1435(3) 0.070(2)
C6A 0.2885(3) 0.2053(12) 0.1761(3) 0.087(2)
C7A 0.2930(3) 0.3952(12) 0.2124(3) 0.082(2)
C8A 0.3631(3) 0.5519(9) 0.2157(2) 0.064(1)
C9A 0.5081(2) 0.6700(7) 0.1880(2) 0.046(1)
C11A 0.4223(3) 0.3218(8) 0.1473(2) 0.056(1)
C12A 0.4299(2) 0.5122(7) 0.1832(2) 0.049(1)
C13A 0.5612(2) 0.6456(7) 0.1419(2) 0.045(1)
C14A 0.5482(3) 0.4485(8) 0.1086(2) 0.053(1)
C15A 0.5609(2) 0.5832(7) 0.2320(2) 0.043(1)
HA 0.593(4) 0.310(14) 0.275(3) 0.18(3)
O1B 0.6978(2) 0.6229(6) 0.3318(2) 0.088(1)
O2B 0.6627(2) 0.2178(5) 0.3147(2) 0.0664(10)
O10B 0.7844(2) 0.6811(6) 0.4582(2) 0.074(1)
C1B 0.6399(3) 0.1383(10) 0.4381(2) 0.068(2)
C2B 0.5906(3) 0.1636(12) 0.4793(3) 0.088(2)
C3B 0.6076(3) 0.3599(13) 0.5128(2) 0.085(2)
C4B 0.6717(3) 0.5319(11) 0.5053(2) 0.075(2)
C5B 0.9114(3) 0.8030(10) 0.4232(3) 0.079(2)
C6B 0.9724(3) 0.7786(12) 0.3885(3) 0.093(2)
C7B 0.9663(3) 0.5911(13) 0.3524(3) 0.093(2)
C8B 0.8973(3) 0.4304(10) 0.3505(2) 0.079(2)
C9B 0.7566(3) 0.2915(7) 0.3819(2) 0.050(1)
C11B 0.8425(3) 0.6412(9) 0.4215(2) 0.058(1)
C12B 0.8338(2) 0.4529(8) 0.3851(2) 0.053(1)
C13B 0.7056(2) 0.3088(8) 0.4290(2) 0.050(1)
C14B 0.7210(3) 0.5055(8) 0.4631(2) 0.056(1)
C15B 0.7019(2) 0.3757(7) 0.3392(2) 0.047(1)
HB 0.647(4) 0.671(12) 0.307(2) 0.15(2)
H1A 0.6361 0.9591 0.1567 0.0716
H2A 0.7231 0.9098 0.0871 0.0851
H3A 0.7004 0.5625 0.0313 0.0877
H4A 0.5880 0.2760 0.0434 0.0811
H5A 0.3486 0.0304 0.1179 0.0834
H6A 0.2387 0.0965 0.1736 0.1049
H7A 0.2470 0.4195 0.2357 0.0983
H8A 0.3659 0.6905 0.2408 0.0764
H9A 0.4932 0.8541 0.1925 0.0547
H1B 0.6287 -0.0029 0.4144 0.0819
H2B 0.5441 0.0441 0.4849 0.1060
H3B 0.5732 0.3774 0.5427 0.1022
H4B 0.6827 0.6715 0.5294 0.0898
H5B 0.9161 0.9353 0.4494 0.0946
H6B 1.0206 0.8950 0.3895 0.1116
H7B 1.0108 0.5707 0.3278 0.1119
H8B 0.8933 0.2982 0.3242 0.0952
H9B 0.7725 0.1087 0.3767 0.0599