#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005354.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_2005354
_publ_section_title
;
2-Carboxy-  and 2,7-Dicarboxy-4,5-benzotropone: Hydrogen-Bonding
Patterns of a \b-Keto Acid and a Related \b-Keto 1,5-Diacid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2372
_journal_page_last               2376
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C12 H8 O3'
_chemical_formula_moiety         'C12 H8 O3'
_chemical_formula_structural     'C12 H8 O3'
_chemical_formula_sum            'C12 H8 O3'
_chemical_formula_weight         200.19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.154(5)
_cell_length_b                   3.843(1)
_cell_length_c                   11.787(3)
_cell_measurement_temperature    293(2)
_cell_volume                     912.9(4)
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      1.44(1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
'-x, -y, z+1/2'
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 0.71531(12) 0.4030(7) 0.4793(2) 0.0699(8)
O2 1 0.66639(11) 0.9470(9) 0.7588(3) 0.0750(9)
O3 1 0.63227(12) 0.6798(8) 0.6064(2) 0.0677(8)
H3 1 0.654(2) 0.57(1) 0.546(4) 0.097(16)
C1 1 0.7631(2) 0.5122(8) 0.5375(2) 0.0433(7)
C2 1 0.75070(15) 0.6936(7) 0.6441(2) 0.0393(7)
C3 1 0.79608(14) 0.7990(8) 0.7205(2) 0.0396(7)
C4 1 0.86762(13) 0.7828(7) 0.7272(3) 0.0391(7)
C5 1 0.91048(14) 0.6481(8) 0.6429(2) 0.0428(7)
C6 1 0.8891(2) 0.5012(9) 0.5380(3) 0.0512(8)
C7 1 0.8288(2) 0.4398(9) 0.4935(3) 0.0553(9)
C8 1 0.97930(15) 0.6619(9) 0.6628(3) 0.0546(9)
C9 1 1.0051(2) 0.7960(10) 0.7607(3) 0.0601(9)
C10 1 0.9636(2) 0.9234(9) 0.8429(3) 0.0560(9)
C11 1 0.89569(15) 0.9184(8) 0.8267(3) 0.0469(8)
C12 1 0.6796(2) 0.7828(9) 0.6752(3) 0.0492(8)
H3A 1 0.77654 0.9151 0.7843 0.060
H6 1 0.9248 0.4298 0.4893 0.060
H7 1 0.8291 0.3339 0.4197 0.060
H8 1 1.00847 0.5766 0.6048 0.060
H9 1 1.0522 0.8068 0.7718 0.060
H10 1 0.9814 1.0085 0.9131 0.060
H11 1 0.86728 1.0157 0.8838 0.060