#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$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
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1080
_journal_page_last  1082
_publ_section_title
;
Anthracene-1-carboxylic Acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
 'Fitzgerald, Lawrence J.'
 'Gerkin, Roger E.'
_chemical_name_common  'anthracene-1-carboxylic acid'
_chemical_formula_moiety  'C15 H10 O2 '
_chemical_formula_sum  'C15 H10 O2'
_chemical_formula_weight  222.24
_symmetry_cell_setting  Monoclinic
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'
_cell_length_a  20.527(2)
_cell_length_b  6.144(2)
_cell_length_c  8.604(2)
_cell_angle_alpha  90
_cell_angle_beta  90.08(2)
_cell_angle_gamma  90
_cell_volume  1085.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.360
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs   .054
_refine_ls_wR_factor_obs   .053
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) Uij ? ?
 O2  .43621(8)  -.3454(4)  .4786(2)  .0597(7) Uij ? ?
 C1  .42770(10)
   -.0536(5)  .6622(3)  .0401(8) Uij ? ?
 C2  .46230(10)
   .0558(6)  .7735(3)  .0550(10)
 Uij ? ?
 C3  .4396(2)  .2513(6)  .8386(4)  .0580(10)
 Uij ? ?
 C4  .3827(2)  .3384(6)  .7902(4)  .0540(10)
 Uij ? ?
 C5  .18200(10)
   .3018(6)  .4766(4)  .0506(10) Uij ? ?
 C6  .14370(10)
   .1904(6)  .3762(3)  .0570(10)
 Uij ? ?
 C7  .16260(10)
   -.0154(6)  .3203(4)  .0533(10) Uij ? ?
 C8  .21990(10)
   -.1052(5)  .3646(3)  .0433(8) Uij ? ?
 C9  .32250(10)
   -.0809(5)  .5120(3)  .0381(8) Uij ? ?
 C10  .28370(10)
 .3198(5)  .6309(3)  .0441(9) Uij ? ?
 C11  .24290(10)
 .2148(5)  .5263(3)  .0397(8) Uij ? ?
 C12  .26240(10)
 .0058(5)  .4684(3)  .0363(8) Uij ? ?
 C13  .36460(10)
 .0274(5)  .6132(3)  .0353(7) Uij ? ?
 C14  .34340(10)
 .2308(4)  .6782(3)  .0409(8) Uij ? ?
 C15  .45790(10)
 -.2494(5)  .5913(3)  .0446(8) Uij ? ?
 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_
_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_
_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