#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004985.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_2004985
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1535
_journal_page_last    	1537
_publ_section_title
;
1-Carboxyfluorenone: an Intramolecularly Hydrogen-Bonded \g-Keto Acid
;
_chemical_formula_moiety    	'C14 H8 O3'
_chemical_formula_sum    	'C14 H8 O3'
_chemical_formula_weight    	224.2
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,-1/2-y,z-1/2'
_cell_length_a    	3.809(1)
_cell_length_b    	19.911(2)
_cell_length_c    	13.206(2)
_cell_angle_alpha    	90.
_cell_angle_beta    	91.28(1)
_cell_angle_gamma    	90.
_cell_volume    	1001.3(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.487
_exptl_crystal_density_meas    	1.484(1)
_cell_measurement_temperature    	296(1)
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
O1 1 -0.0881(6) 0.27179(11) 0.26039(15) 0.0636(7)
O2 1 0.0334(8) 0.49059(13) 0.1874(2) 0.0873(9)
O3 1 -0.1156(7) 0.40180(12) 0.2733(2) 0.0725(8)
H3B 1 -0.122(10) 0.3549(18) 0.270(2) 0.100
C1 1 0.1518(8) 0.38655(15) 0.1088(2) 0.0458(8)
C2 1 0.2743(8) 0.4208(2) 0.0250(2) 0.0521(9)
C3 1 0.4056(9) 0.3880(2) -0.0582(2) 0.0553(9)
C4 1 0.4185(8) 0.3183(2) -0.0615(2) 0.0507(8)
C5 1 0.2934(8) 0.28303(13) 0.0206(2) 0.0430(8)
C6 1 0.2718(8) 0.21019(14) 0.0368(2) 0.0450(8)
C7 1 0.3653(8) 0.1570(2) -0.0239(2) 0.0549(9)
C8 1 0.3107(10) 0.0922(2) 0.0116(3) 0.0670(10)
C9 1 0.1791(9) 0.0807(2) 0.1063(3) 0.0671(10)
C10 1 0.0819(9) 0.1336(2) 0.1673(3) 0.0602(10)
C11 1 0.1337(8) 0.19818(15) 0.1317(2) 0.0462(8)
C12 1 0.0506(8) 0.2634(2) 0.1781(2) 0.0468(8)
C13 1 0.1628(8) 0.31636(15) 0.1054(2) 0.0430(8)
C14 1 0.0197(9) 0.4304(2) 0.1926(2) 0.0602(10)
H2A 1 0.2650 0.4691 0.0247 0.060(3)
H3A 1 0.4925 0.4135 -0.1140 0.060(3)
H4A 1 0.5060 0.2948 -0.1191 0.060(3)
H7A 1 0.4581 0.1650 -0.0897 0.060(3)
H8A 1 0.3743 0.0548 -0.0299 0.060(3)
H9A 1 0.1457 0.0354 0.1291 0.060(3)
H10A 1 -0.0111 0.1263 0.2333 0.060(3)
_cod_database_code 2004985