#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012355.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_2012355
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1352
_journal_page_last  1353
_publ_section_title
;
Atomic charges of cerbinal
;
loop_
_publ_author_name
  'Laphookhieo, Surat'
  'Karalai, Chatchanok'
  'Chantrapromma, Suchada'
  'Fun, Hoong-Kun'
  'Usman, Anwar'
  'Rat-a-pa, Yanisa'
  'Chantrapromma, Kan'
_chemical_name_common  Cerbinal
_chemical_formula_moiety  'C11 H8 O4'
_chemical_formula_sum  'C11 H8 O4'
_chemical_formula_iupac  'C11 H8 O4'
_chemical_formula_weight  204.17
_chemical_melting_point  '449-451 K'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.8622(2)
_cell_length_b  10.82440(10)
_cell_length_c  12.3446(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  916.95(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.479
_diffrn_ambient_temperature  293(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .1363(5)  .3189(2)  .16333(19)  .0618(7) Uani d . 1 . . O
  O2  .1100(5)  .12325(19)  .72795(17)  .0553(7) Uani d . 1 . . O
  O3  .1279(4)  .47706(16)  .49857(15)  .0410(6) Uani d . 1 . . O
  O4  .1314(4)  .3151(2)  .79461(16)  .0433(6) Uani d . 1 . . O
  C1  .1279(5)  .2860(3)  .4065(2)  .0287(6) Uani d . 1 . . C
  C2  .1313(6)  .4101(3)  .4055(2)  .0366(7) Uani d . 1 . . C
  H2A  .1361  .4513  .3394  .044 Uiso calc R 1 . . H
  C3  .1239(6)  .4169(3)  .5954(2)  .0356(7) Uani d . 1 . . C
  H3A  .1218  .4641  .6583  .043 Uiso calc R 1 . . H
  C4  .1229(5)  .2919(2)  .6052(2)  .0276(6) Uani d . 1 . . C
  C5  .1243(5)  .2191(2)  .5093(2)  .0275(6) Uani d . 1 . . C
  C6  .1225(5)  .0940(3)  .4859(2)  .0360(7) Uani d . 1 . . C
  H6A  .1193  .0301  .5362  .043 Uiso calc R 1 . . H
  C7  .1263(6)  .0807(3)  .3717(2)  .0398(7) Uani d . 1 . . C
  H7A  .1266  .0054  .3354  .048 Uiso calc R 1 . . H
  C8  .1296(5)  .1955(3)  .3213(2)  .0337(7) Uani d . 1 . . C
  C9  .1345(6)  .2176(3)  .2059(3)  .0445(8) Uani d . 1 . . C
  H9A  .1365  .1489  .1606  .053 Uiso calc R 1 . . H
  C10  .1214(5)  .2336(3)  .7136(2)  .0339(6) Uani d . 1 . . C
  C11  .1271(7)  .2634(3)  .9036(2)  .0490(9) Uani d . 1 . . C
  H11A  .1352  .3291  .9557  .074 Uiso calc R 1 . . H
  H11B  .2355  .2084  .9130  .074 Uiso calc R 1 . . H
  H11C  .0076  .2188  .9139  .074 Uiso calc R 1 . . H
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  .0816(18)  .0745(16)  .0293(12)  .004(2)  .0014(14)  .0078(12)
  O2  .0955(19)  .0390(12)  .0316(12)  -.0035(16)  -.0027(17)  .0100(10)
  O3  .0637(14)  .0296(9)  .0298(11)  -.0017(12)  -.0017(14)  .0028(9)
  O4  .0647(13)  .0451(11)  .0201(10)  -.0038(15)  -.0014(12)  .0009(9)
  C1  .0267(13)  .0351(13)  .0242(13)  -.0013(18)  -.0014(14)  .0001(12)
  C2  .0476(16)  .0380(15)  .0242(14)  .000(2)  .0031(17)  .0060(12)
  C3  .0500(16)  .0321(14)  .0246(14)  -.004(2)  -.0007(18)  -.0012(12)
  C4  .0288(13)  .0312(13)  .0227(13)  -.0011(16)  -.0002(15)  .0012(11)
  C5  .0235(12)  .0333(13)  .0256(13)  .0040(17)  .0010(15)  .0000(13)
  C6  .0415(15)  .0311(13)  .0354(16)  -.0019(17)  -.0005(19)  -.0024(13)
  C7  .0441(16)  .0403(16)  .0349(16)  .0051(19)  -.0014(19)  -.0118(13)
  C8  .0327(14)  .0436(16)  .0248(13)  -.0013(19)  .0015(15)  -.0036(12)
  C9  .0468(18)  .0605(19)  .0261(15)  -.001(2)  .0032(18)  -.0062(16)
  C10  .0360(15)  .0414(16)  .0243(13)  -.0023(18)  -.0012(18)  .0037(12)
  C11  .064(2)  .063(2)  .0195(14)  -.004(2)  -.0014(18)  .0049(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C9 . 1.217(4) yes
  O2 C10 . 1.210(3) yes
  O3 C2 . 1.359(3) yes
  O3 C3 . 1.361(3) yes
  O4 C10 . 1.336(4) yes
  O4 C11 . 1.457(4) yes
  C1 C2 . 1.344(4) yes
  C1 C8 . 1.438(4) ?
  C1 C5 . 1.461(4) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.359(4) yes
  C3 H3A .  .9300 ?
  C4 C5 . 1.423(4) ?
  C4 C10 . 1.479(4) ?
  C5 C6 . 1.384(4) ?
  C6 C7 . 1.417(4) ?
  C6 H6A .  .9300 ?
  C7 C8 . 1.390(4) ?
  C7 H7A .  .9300 ?
  C8 C9 . 1.445(4) ?
  C9 H9A .  .9300 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
_cod_database_code 2012355