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#$Date: 2016-02-01 11:36:18 +0200 (Mon, 01 Feb 2016) $
#$Revision: 175351 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/01/5000151.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_5000151
loop_
_publ_author_name
'Pierce-Butler, M.'
_publ_section_title
;
 Structures of 2,4,6-trinitro-1.3-benzenediol 2/3-hydrate and
 2,4,6-trinitro-1,3,5-benzenetriol 2/3-hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              3097
_journal_page_last               3100
_journal_paper_doi               10.1107/S0567740882010954
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'C6 H4.339 N3 O8.669'
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.6077(4)
_cell_length_b                   12.6077(4)
_cell_length_c                   10.1147(15)
_cod_database_code               5000151
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,1/2+z
5 -x+y,y,1/2+z
6 x,x-y,1/2+z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 y,x,-1/2-z
11 x-y,-y,-1/2-z
12 -x,-x+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O3 O 0.66670 0.33330 0.10470
O1 O 0.35970 0.52680 0.10900
N1 N 0.12690 0.29590 0.09380
O11 O 0.03240 0.19760 0.09830
O12 O 0.14020 0.38100 0.02210
N2 N 0.55140 0.55140 0.25000
O21 O 0.55280 0.64000 0.29980
C1 C 0.33880 0.42720 0.17480
C2 C 0.22970 0.31400 0.17550
C3 C 0.21800 0.21800 0.25000
C6 C 0.43500 0.43500 0.25000
H1 H 0.14700 0.14700 0.25000
H2 H 0.30500 0.50900 0.05200
C2I* C 0.31400 0.22970 0.32450
C1I* C 0.42720 0.33880 0.32520
O21I* O 0.64000 0.55280 0.20020
N1I* N 0.29590 0.12690 0.40620
O1I* O 0.52680 0.35970 0.39100
O11I* O 0.19760 0.03240 0.40170
O12I* O 0.38100 0.14020 0.47790
H2I* H 0.50900 0.30500 0.44800
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
