#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009975.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_9009975
_chemical_name 'Carphalite'
loop_
_publ_author_name
'Fawcett J K'
'Trotter J'
_journal_name_full "Proceedings of the Royal Society of London"
_journal_volume A289
_journal_year 1966
_journal_page_first 366
_journal_page_last 376
_publ_section_title
;
 The crystal and molecular structure of coronene
 Locality: synthetic
;
_chemical_formula_sum 'C2 H'
_cell_length_a 16.11
_cell_length_b 4.70
_cell_length_c 10.10
_cell_angle_alpha 90
_cell_angle_beta 110.9
_cell_angle_gamma 90
_cell_volume 714.425
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
C1  -0.12010  -0.40790   0.03810 ?
C2  -0.11220  -0.47880   0.17820 ?
C3  -0.04970  -0.36000   0.29130 ?
C4   0.01210  -0.16070   0.27860 ?
C5   0.07990  -0.03390   0.39410 ?
C6   0.13640   0.15550   0.37610 ?
C7   0.13390   0.24440   0.24100 ?
C8   0.19090   0.44900   0.21670 ?
C9   0.18430   0.52860   0.08470 ?
C10  -0.06060  -0.20290   0.01830 ?
C11   0.00570  -0.08230   0.13800 ?
C12   0.06660   0.12100   0.12060 ?
H2  -0.15740  -0.63380   0.19460   0.06713
H3  -0.04440  -0.42140   0.39400   0.06713
H5   0.08270  -0.09550   0.49550   0.06206
H6   0.18760   0.24620   0.46470   0.06333
H8   0.24060   0.54400   0.30840   0.05953
H9   0.22830   0.68480   0.06960   0.07346