#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011415
loop_
_publ_author_name
'Murty, B. V. R.'
_publ_section_title
;
 Refinement of the structure of anthraquinone
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              445
_journal_page_last               465
_journal_volume                  113
_journal_year                    1960
_chemical_formula_sum            'C7 H4 O'
_chemical_name_mineral           Hoelite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.72
_cell_angle_gamma                90
_cell_length_a                   15.810
_cell_length_b                   3.942
_cell_length_c                   7.865
_cell_volume                     478.141
_exptl_crystal_density_diffrn    1.446
_[local]_cod_chemical_formula_sum_orig 'C7 O H4'
_cod_database_code               9011415
_amcsd_database_code             AMCSD#0010264
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
CA* 0.13130 0.41800 0.39680
CB* 0.05150 0.27400 0.34010
CC* 0.02720 0.14200 0.17290
CE 0.08320 0.15300 0.06230
CF 0.16500 0.29800 0.12020
CG 0.18990 0.43200 0.28530
CD 0.05950 0.01300 -0.11630
O 0.10980 0.02600 -0.21450
HF 0.20200 0.32400 0.04800
HG 0.25000 0.58400 0.32600
HA* 0.15000 0.54400 0.51200
HB* 0.01600 0.27800 0.40900