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#$Date: 2024-12-11 16:15:11 +0200 (Wed, 11 Dec 2024) $
#$Revision: 296843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000711
loop_
_publ_author_name
'George, C.'
'Gilardi, R.'
'Flippen-Anderson, J. L.'
_publ_section_title
;
 Structure of
 7-acetyl-2,5,9-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1527
_journal_page_last               1528
_journal_paper_doi               10.1107/S0108270191014956
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H9 N7 O8'
_chemical_formula_sum            'C7 H9 N7 O8'
_chemical_formula_weight         319.2
_chemical_name_systematic
;
 7-acetyl-2,5,9-trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6150(10)
_cell_length_b                   9.115(2)
_cell_length_c                   12.948(2)
_cell_volume                     1187.6(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.38
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             656
_cod_data_source_file            hh0573.cif
_cod_data_source_block           hh0573a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000711
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
C(1) C .4273(3) -.2976(3) .6364(3) .0300(10) 1
N(2) N .4247(2) -.1434(3) .6185(2) .0310(10) 0
C(3) C .4953(3) -.0385(4) .7018(3) .0360(10) 2
C(4) C .5389(3) -.1164(4) .8108(3) .0320(10) 2
N(5) N .4341(2) -.2146(3) .8205(2) .0310(10) 0
C(6) C .4015(3) -.3358(3) .7442(2) .0300(10) 1
N(7) N .4881(2) -.4608(3) .7853(2) .0300(10) 0
C(8) C .5839(3) -.4798(3) .7344(2) .0320(10) 0
N(9) N .5611(2) -.3612(3) .6577(2) .0320(10) 0
N(10) N .3514(3) -.0889(3) .5186(2) .0360(10) 0
O(11) O .3622(2) .0424(3) .5060(2) .0470(10) 0
O(12) O .2806(2) -.1733(3) .4514(2) .0550(10) 0
N(13) N .3283(3) -.1482(3) .8446(2) .0360(10) 0
O(14) O .3492(2) -.0259(3) .8857(2) .0500(10) 0
O(15) O .2260(2) -.2179(3) .8286(2) .0500(10) 0
C(16) C .4566(3) -.5599(3) .8581(3) .0360(10) 0
O(17) O .3609(2) -.5300(3) .8854(2) .0500(10) 0
C(18) C .5427(4) -.6898(4) .8938(4) .047(2) 3
O(19) O .6670(2) -.5717(2) .7488(2) .0430(10) 0
N(20) N .6089(3) -.3775(3) .5669(2) .0400(10) 0
O(21) O .5318(2) -.3427(3) .4793(2) .0490(10) 0
O(22) O .7212(3) -.4213(3) .5877(2) .0600(10) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.423(4)
C(1) N(9) 1.476(4)
N(2) N(10) 1.373(3)
C(4) N(5) 1.464(4)
N(5) N(13) 1.395(4)
N(7) C(8) 1.388(5)
C(8) N(9) 1.435(4)
N(9) N(20) 1.429(5)
N(10) O(12) 1.223(3)
N(13) O(15) 1.218(4)
C(16) C(18) 1.476(5)
N(20) O(22) 1.203(4)
C(1) C(6) 1.545(5)
N(2) C(3) 1.458(4)
C(3) C(4) 1.514(5)
N(5) C(6) 1.449(4)
C(6) N(7) 1.454(4)
N(7) C(16) 1.419(4)
C(8) O(19) 1.187(4)
N(10) O(11) 1.218(4)
N(13) O(14) 1.225(4)
C(16) O(17) 1.208(5)
N(20) O(21) 1.211(3)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2018-02-09T11:46:31+02:00
;
 Marked attached hydrogen atoms.
;
2 'Vaitkus, Antanas' 2024-12-11T16:12:30+02:00
;
 Added the '_atom_site_type_symbol' data item.
;
