#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006930.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_2006930
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  116
_journal_page_last  119
_publ_section_title
;
Photochemistry of Triptycene-1,4-quinone
;
loop_
_publ_author_name
  'Fu, Tai Y.'
  'Gamlin, Janet N.'
  'Olovsson, Gunnar'
  'Scheffer, John R.'
  'Trotter, James'
  'Young, Dean T.'
_chemical_formula_moiety  'C20 H12 O2'
_chemical_formula_sum  'C20 H12 O2'
_chemical_formula_weight  284.31
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2+x,1/2-y,1/2-z'
  '  -x,1/2+y,  -z'
  '1/2-x,  -y,1/2+z'
  '  -x,  -y,  -z'
  '1/2-x,1/2+y,1/2+z'
  '  +x,1/2-y,  +z'
  '1/2+x,  +y,1/2-z'
_cell_length_a  13.979(2)
_cell_length_b  12.608(7)
_cell_length_c  8.024(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1414.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.335
_diffrn_ambient_temperature  294
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
_atom_site_refinement_flags
_atom_site_occupancy
  O1  .4126(2)  .0409(2)  .4115(3)  .1000(10)
  Uani d ? . 1.000
  C1  .3428(2)  .1985(3)  .5068(4)  .0680(10)
  Uani d ? . 1.000
  C2  .4170(3)  .1384(3)  .4219(4)  .0548(9) Uani d ? . 1.000
  C3  .4963(2)  .1964(2)  .3473(3)  .0416(8) Uani d ? . 1.000
  C4  .5820(2)  .1486(2)  .2612(3)  .0446(8) Uani d ? . 1.000
  C5  .6695(2)  .1960(2)  .3473(3)  .0412(8) Uani d ? . 1.000
  C6  .7435(2)  .1384(3)  .4190(4)  .0630(10)
  Uani d ? . 1.000
  C7  .8181(2)  .1958(3)  .4941(4)  .0730(10)
  Uani d ? . 1.000
  C8  .5818(2)  .1947(2)  .0867(3)  .0434(7) Uani d ? . 1.000
  C9  .5830(2)  .1398(3)  -.0620(4)  .0563(9) Uani d ? . 1.000
  C10  .5843(2)  .1956(3)  -.2113(3)  .0710(10)
  Uani d ? . 1.000
  H1  .2933  .1616  .5635  .082 Uiso c ? . 1.000
  H2  .5817  .0732  .2622  .053 Uiso c ? . 1.000
  H3  .7436  .0631  .4173  .075 Uiso c ? . 1.000
  H4  .8693  .1587  .5457  .088 Uiso c ? . 1.000
  H5  .5830  .0645  -.0623  .068 Uiso c ? . 1.000
  H6  .5851  .1581  -.3140  .086 Uiso c ? . 1.000
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  .075(2)  .092(2)  .133(2)  -.016(2)  .007(2)  .034(2)
  C1  .0340(10)
  .105(4)  .066(2)  -.005(2)  .011(2)  .008(2)
  C2  .049(2)  .063(2)  .053(2)  -.018(2)  -.007(2)  .021(2)
  C3  .0360(10)
  .062(2)  .0270(10)
  -.004(2)  -.0010(10)
  .004(2)
  C4  .045(2)  .046(2)  .0430(10)
  .006(2)  .003(2)  .003(2)
  C5  .0350(10)
  .055(2)  .0340(10)
  .000(2)  .0060(10)
  .004(2)
  C6  .037(2)  .096(3)  .055(2)  .004(2)  .007(2)  .018(2)
  C7  .042(2)  .120(4)  .058(2)  .016(2)  .000(2)  .015(2)
  C8  .0330(10)
  .061(2)  .0360(10)
  .004(2)  -.001(2)  -.0020(10)
  C9  .0380(10)
  .075(2)  .056(2)  .000(2)  .003(2)  -.019(2)
  C10  .052(2)  .122(3)  .040(2)  .005(3)  .006(2)  -.011(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 C2 . . 1.234(4) no
  C1 C1 . 7 1.299(7) no
  C1 C2 . . 1.453(5) no
  C1 H1 . .  .95 no
  C2 C3 . . 1.457(4) no
  C3 C3 . 7 1.351(6) no
  C3 C4 . . 1.509(4) no
  C4 C5 . . 1.526(4) no
  C4 C8 . . 1.516(4) no
  C4 H2 . .  .95 no
  C5 C5 . 7 1.361(6) no
  C5 C6 . . 1.389(4) no
  C6 C7 . . 1.406(4) no
  C6 H3 . .  .95 no
  C7 C7 . 7 1.367(8) no
  C7 H4 . .  .95 no
  C8 C8 . 7 1.394(5) no
  C8 C9 . . 1.379(4) no
  C9 C10 . . 1.389(4) no
  C9 H5 . .  .95 no
  C10 C10 . 7 1.373(7) no
  C10 H6 . .  .95 no