#------------------------------------------------------------------------------
#$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005703.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_2005703
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	3225
_journal_page_last    	3227
_publ_section_title
;
Trinitrophloroglucinol
;
_chemical_formula_sum    	'C6 H3 N3 O9'
_chemical_formula_weight    	261.11
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,y+1/2,-z'
_symmetry_space_group_name_h-m    	'P 21'
_cell_length_a    	8.397(1)
_cell_length_b    	6.083(1)
_cell_length_c    	9.671(1)
_cell_angle_alpha    	90.00
_cell_angle_beta    	111.53(1)
_cell_angle_gamma    	90.00
_cell_volume    	459.5(2)
_cell_formula_units_z    	2
_exptl_crystal_density_diffrn    	1.89
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    O1A -0.4520(2) 0.2493(5) 0.5854(2) 0.0622(6)
    O1B -0.3954(2) -0.0422(4) 0.7197(2) 0.0585(6)
    O1 -0.0934(2) -0.1445(3) 0.8838(2) 0.0467(4)
    O2A 0.2754(2) 0.5690 0.6506(2) 0.0647(6)
    O2B 0.0390(2) 0.7419(4) 0.6053(2) 0.0542(5)
    O2 -0.2175(2) 0.5044(4) 0.5759(2) 0.0486(5)
    O3A 0.2490(2) -0.2561(4) 0.9582(2) 0.0588(6)
    O3B 0.3301(2) 0.0257(4) 1.0983(2) 0.0481(5)
    O3 0.3523(2) 0.2726(4) 0.8545(2) 0.0473(5)
    N1 -0.3476(2) 0.1250(4) 0.6733(2) 0.0416(5)
    N2 0.1278(2) 0.5827(4) 0.6519(2) 0.0405(5)
    N3 0.2441(2) -0.0618(4) 0.9813(2) 0.0341(4)
    C1 -0.0503(2) 0.0303(4) 0.8240(2) 0.0319(5)
    C2 -0.1685(2) 0.1745(4) 0.7220(2) 0.0327(5)
    C3 -0.1125(2) 0.3637(4) 0.6676(2) 0.0321(5)
    C4 0.0660(2) 0.3989(4) 0.7118(2) 0.0307(5)
    C5 0.1839(2) 0.2537(4) 0.8099(2) 0.0313(5)
    C6 0.1224(2) 0.0780(4) 0.8675(2) 0.0306(5)
    H1 -0.188(3) -0.163(6) 0.845(3) 0.056(8)
    H2 -0.320(4) 0.446(9) 0.550(4) 0.12(1)
    H3 0.374(4) 0.370(7) 0.805(3) 0.10(1)