#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006495.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_2006495
loop_
_publ_author_name
'Fitzgerald, Lawrence J.'
'Gerkin, Roger E.'
_publ_section_title
;
 Phenanthrene-9-carboxylic Acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1265
_journal_page_last               1267
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H10 O2 '
_chemical_formula_sum            'C15 H10 O2'
_chemical_formula_weight         222.24
_chemical_name_common            'phenanthrene-9-carboxylic acid'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.308(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.824(2)
_cell_length_b                   5.373(2)
_cell_length_c                   21.6380(10)
_cell_measurement_temperature    296
_cell_volume                     2116.7(7)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.395
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2006495
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,1/2 +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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .41170(7) .1160(3) .49525(7) .0526(4) Uij ? ?
O2 .48902(6) .2440(2) .45120(6) .0488(4) Uij ? ?
C1 .19226(10) .6311(4) .42153(10) .0520(6) Uij ? ?
C2 .13755(10) .8037(4) .39523(11) .0577(6) Uij ? ?
C3 .14394(11) .9861(4) .35246(11) .0564(6) Uij ? ?
C4 .20358(10) .9953(4) .33567(10) .0477(6) Uij ? ?
C5 .33434(10) .9989(3) .30200(9) .0423(5) Uij ? ?
C6 .39539(11) 1.0054(4) .28736(9) .0506(6) Uij ? ?
C7 .45107(11) .8317(4) .31690(10) .0523(6) Uij ? ?
C8 .44488(10) .6548(3) .35964(9) .0453(5) Uij ? ?
C9 .37388(8) .4598(3) .42177(8) .0345(4) Uij ? ?
C10 .31234(9) .4615(3) .43473(9) .0401(5) Uij ? ?
C11 .25449(9) .6375(3) .40568(8) .0389(5) Uij ? ?
C12 .26105(9) .8198(3) .36188(8) .0359(4) Uij ? ?
C13 .32592(9) .8212(3) .34609(8) .0343(4) Uij ? ?
C14 .38270(8) .6422(3) .37597(8) .0338(4) Uij ? ?
C15 .43040(9) .2674(3) .45652(8) .0359(4) Uij ? ?
H4 .2063(11) 1.124(4) .3042(10) .058(6) Uiso ? ?
H5 .2954(9) 1.128(3) .2808(9) .046(5) Uiso ? ?
H .4526(12) -.011(5) .5166(11) .093(8) Uiso ? ?
H1 .1880 .5017 .4517 .0626 Uiso calc C1
H2 .0944 .7987 .4065 .0693 Uiso calc C2
H3 .1050 1.1107 .3339 .0679 Uiso calc C3
H6 .3999 1.1310 .2564 .0606 Uiso calc C6
H7 .4951 .8366 .3069 .0628 Uiso calc C7
H8 .4846 .5334 .3795 .0544 Uiso calc C8
H10 .3074 .3360 .4655 .0483 Uiso calc C10
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0453(7) .0542(8) .0640(9) .0192(7) .0276(7) .0265(7)
O2 .0398(7) .0506(8) .0610(8) .0182(6) .0251(6) .0185(7)
C1 .0450(10) .0580(10) .0610(10) .0119(10) .0279(10) .0110(10)
C2 .0420(10) .0690(10) .0690(10) .0150(10) .0290(10) .0030(10)
C3 .0430(10) .0570(10) .0670(10) .0220(10) .0189(10) .0060(10)
C4 .0420(10) .0440(10) .0520(10) .0123(9) .0136(9) .0057(10)
C5 .0450(10) .0400(10) .0397(10) .0088(9) .0139(8) .0067(8)
C6 .0610(10) .0470(10) .0470(10) .0056(10) .0244(10) .0131(9)
C7 .0500(10) .0590(10) .0590(10) .0100(10) .0330(10) .0140(10)
C8 .0430(10) .0480(10) .0490(10) .0124(9) .0227(8) .0095(9)
C9 .0328(8) .0340(9) .0349(9) .0066(7) .0115(7) .0007(7)
C10 .0400(9) .0396(10) .0426(10) .0077(8) .0182(8) .0082(8)
C11 .0361(9) .0399(10) .0403(9) .0072(8) .0147(8) .0004(8)
C12 .0336(9) .0338(9) .0355(9) .0050(7) .0085(7) -.0040(7)
C13 .0355(9) .0325(9) .0314(8) .0032(7) .0095(7) -.0018(7)
C14 .0351(9) .0332(9) .0324(8) .0040(7) .0125(7) -.0010(7)
C15 .0370(9) .0344(9) .0345(9) .0057(7) .0122(7) .0014(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C15 ? ? 1.322(2) yes
O1 H ? ? 1.02(2) no
O2 C15 ? ? 1.219(2) yes
C1 C2 ? ? 1.368(3) no
C1 C11 ? ? 1.406(2) no
C1 H1 ? ? .9799 no
C2 C3 ? ? 1.388(3) no
C2 H2 ? ? .9796 no
C3 C4 ? ? 1.368(3) no
C3 H3 ? ? .9803 no
C4 C12 ? ? 1.413(2) no
C4 H4 ? ? .99(2) no
C5 C6 ? ? 1.367(2) no
C5 C13 ? ? 1.406(2) no
C5 H5 ? ? 1.00(2) no
C6 C7 ? ? 1.393(3) no
C6 H6 ? ? .9803 no
C7 C8 ? ? 1.365(2) no
C7 H7 ? ? .9795 no
C8 C14 ? ? 1.412(2) no
C8 H8 ? ? .9801 no
C9 C10 ? ? 1.355(2) no
C9 C14 ? ? 1.453(2) no
C9 C15 ? ? 1.491(2) yes
C10 C11 ? ? 1.426(2) no
C10 H10 ? ? .9799 no
C11 C12 ? ? 1.405(2) no
C12 C13 ? ? 1.456(2) no
C13 C14 ? ? 1.426(2) no
H4 H5 ? ? 2.02(2) no