#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006357.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_2006357
loop_
_publ_author_name
'Fitzgerald, Lawrence J.'
'Gerkin, Roger E.'
_publ_section_title
;
Anthracene-1-carboxylic Acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1080
_journal_page_last               1082
_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            'anthracene-1-carboxylic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.527(2)
_cell_length_b                   6.144(2)
_cell_length_c                   8.604(2)
_cell_measurement_temperature    296
_cell_volume                     1085.0(4)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      none
_refine_ls_R_factor_obs          .054
_refine_ls_wR_factor_obs         .053
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'1/2 -x, 1/2 +y, 1/2 -z'
-x,-y,-z
'1/2 +x, 1/2 -y, 1/2 +z'
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 .0460(10) .073(2) .083(2) .0210(10) -.0270(10) -.0250(10)
O2 .0450(10) .073(2) .0610(10) .0190(10) -.0180(10) -.0240(10)
C1 .0330(10) .046(2) .0410(10) -.0040(10) -.0020(10) -.0010(10)
C2 .039(2) .067(2) .058(2) -.004(2) -.0090(10) -.011(2)
C3 .058(2) .059(2) .058(2) -.012(2) -.009(2) -.018(2)
C4 .059(2) .047(2) .057(2) -.007(2) .007(2) -.016(2)
C5 .050(2) .050(2) .052(2) .018(2) .0060(10) .012(2)
C6 .039(2) .076(3) .057(2) .020(2) -.0030(10) .019(2)
C7 .042(2) .070(3) .048(2) .003(2) -.0060(10) .005(2)
C8 .0360(10) .053(2) .042(2) .0040(10) -.0010(10) -.003(2)
C9 .0370(10) .036(2) .041(2) .0040(10) .0010(10) -.0060(10)
C10 .055(2) .033(2) .044(2) .0030(10) .0100(10) -.0010(10)
C11 .0410(10) .040(2) .0380(10) .0070(10) .0070(10) .0070(10)
C12 .0340(10) .041(2) .0340(10) .0030(10) .0030(10) .0030(10)
C13 .0350(10) .035(2) .0360(10) -.0050(10) .0030(10) .0020(10)
C14 .0430(10) .039(2) .041(2) -.0040(10) .0050(10) -.0050(10)
C15 .0310(10) .051(2) .051(2) .0020(10) -.0040(10) -.003(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .51269(10) -.3109(4) .6575(3) .0677(8) Uani ? ?
O2 .43621(8) -.3454(4) .4786(2) .0597(7) Uani ? ?
C1 .42770(10) -.0536(5) .6622(3) .0401(8) Uani ? ?
C2 .46230(10) .0558(6) .7735(3) .0550(10) Uani ? ?
C3 .4396(2) .2513(6) .8386(4) .0580(10) Uani ? ?
C4 .3827(2) .3384(6) .7902(4) .0540(10) Uani ? ?
C5 .18200(10) .3018(6) .4766(4) .0506(10) Uani ? ?
C6 .14370(10) .1904(6) .3762(3) .0570(10) Uani ? ?
C7 .16260(10) -.0154(6) .3203(4) .0533(10) Uani ? ?
C8 .21990(10) -.1052(5) .3646(3) .0433(8) Uani ? ?
C9 .32250(10) -.0809(5) .5120(3) .0381(8) Uani ? ?
C10 .28370(10) .3198(5) .6309(3) .0441(9) Uani ? ?
C11 .24290(10) .2148(5) .5263(3) .0397(8) Uani ? ?
C12 .26240(10) .0058(5) .4684(3) .0363(8) Uani ? ?
C13 .36460(10) .0274(5) .6132(3) .0353(7) Uani ? ?
C14 .34340(10) .2308(4) .6782(3) .0409(8) Uani ? ?
C15 .45790(10) -.2494(5) .5913(3) .0446(8) Uani ? ?
H1 .530(2) -.429(6) .600(4) .100(10) Uiso ? ?
H2 .5040(10) -.003(4) .801(3) .048(8) Uiso ? ?
H3 .4670(10) .327(5) .917(3) .080(10) Uiso ? ?
H4 .3680(10) .474(5) .830(3) .070(10) Uiso ? ?
H5 .1700(10) .440(5) .514(3) .051(9) Uiso ? ?
H6 .1040(10) .249(4) .342(3) .050(8) Uiso ? ?
H7 .1340(10) -.091(5) .244(3) .065(9) Uiso ? ?
H8 .2340(10) -.258(4) .323(2) .039(7) Uiso ? ?
H9 .3340(10) -.206(4) .470(2) .028(7) Uiso ? ?
H10 .2710(10) .464(4) .676(3) .044(8) Uiso ? ?
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 ? ? 1.315(3) yes
O1 H1 ? ? .95(4) no
O2 C15 ? ? 1.219(3) yes
C1 C2 ? ? 1.368(4) no
C1 C13 ? ? 1.449(3) no
C1 C15 ? ? 1.485(4) yes
C2 C3 ? ? 1.405(4) no
C2 H2 ? ? .95(2) no
C3 C4 ? ? 1.350(4) no
C3 H3 ? ? .99(3) no
C4 C14 ? ? 1.419(4) no
C4 H4 ? ? .95(3) no
C5 C6 ? ? 1.353(4) no
C5 C11 ? ? 1.424(4) no
C5 H5 ? ? .94(3) no
C6 C7 ? ? 1.408(5) no
C6 H6 ? ? .94(2) no
C7 C8 ? ? 1.354(4) no
C7 H7 ? ? 1.00(3) no
C8 C12 ? ? 1.421(3) no
C8 H8 ? ? 1.04(2) no
C9 C12 ? ? 1.395(3) no
C9 C13 ? ? 1.395(3) no
C9 H9 ? ? .88(2) no
C10 C11 ? ? 1.388(4) no
C10 C14 ? ? 1.401(4) no
C10 H10 ? ? 1.00(3) no
C11 C12 ? ? 1.434(4) no
C13 C14 ? ? 1.437(4) no