#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011066.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_9011066
loop_
_publ_author_name
'Prakash, A.'
_publ_section_title
;
 Refinement of the crystal structure of anthraquinone
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              439
_journal_page_last               440
_journal_paper_doi               10.1107/S0365110X67000878
_journal_volume                  22
_journal_year                    1967
_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                   7.895
_cell_formula_units_Z            4
_cell_volume                     479.964
_database_code_amcsd             0009309
_exptl_crystal_density_diffrn    1.441
_cod_original_formula_sum        'C7 O H4'
_cod_database_code               9011066
loop_
_space_group_symop_operation_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_U_iso_or_equiv
C1 0.13140 0.41700 0.39850 ?
C2 0.05070 0.27100 0.34060 ?
C3 0.02770 0.13900 0.17420 ?
C4 0.08500 0.15500 0.06160 ?
C5 0.16620 0.29600 0.12150 ?
C6 0.18940 0.42700 0.28940 ?
C7 0.06050 0.01400 -0.11570 ?
O8 0.11090 0.02300 -0.21190 ?
H1 0.14500 0.51400 0.51900 0.04433
H2 0.00700 0.24500 0.41600 0.04433
H5 0.20700 0.32300 0.03600 0.04433
H6 0.24600 0.56500 0.33700 0.04433
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009309
