#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000220.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_2000220
loop_
_publ_author_name
'Ammon, H. L.'
'Paquette, L. A.'
_publ_section_title
;
 Structure of 1,5,9-trinitrobishomopentaprismane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2159
_journal_page_last               2164
_journal_paper_doi               10.1107/S0108270191003803
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H11 N3 O6'
_chemical_formula_weight         293.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4670(10)
_cell_length_b                   8.7560(10)
_cell_length_c                   11.9339(8)
_cell_volume                     1198.22(19)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.16
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             608
_cod_data_source_file            cr0315.cif
_cod_data_source_block           cr0315a
_cod_original_cell_volume        1198.2(4)
_cod_database_code               2000220
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .1854(7) .1620(10) 1.0617
O2 .0911(7) .1643(7) .9101(8)
O3 -.0233(5) .4190(10) 1.0497(8)
O4 -.0733(5) .4700(10) .8820(9)
O5 .5183(5) .6159(6) .7687
O6 .4644(4) .4064(6) .6940(6)
N1 .1608(4) .2197(6) .9747(6)
N2 .0010(5) .4618(7) .9559(7)
N3 .4523(4) .5083(6) .7600(6)
C1 .2154(4) .3696(6) .9439(6)
C2 .2724(4) .3646(5) .8269(6)
C3 .1758(5) .4128(7) .7460(6)
C4 .1450(5) .5585(7) .8096(7)
C5 .1257(4) .5050(6) .9310(6)
C6 .1743(6) .6243(7) 1.0154(7)
C7 .2257(6) .5260(10) 1.1100(7)
C8 .3021(4) .4310(7) 1.0318(6)
C9 .3488(4) .5074(5) .8356(6)
C10 .2616(5) .6417(6) .8239(7)
C11 .2784(6) .6818(7) .9490(7)
C12 .3671(5) .5488(8) .9615(6)
H2 .305(5) .294(7) .805(5)
H3A .097(5) .350(7) .727(6)
H3B .204(5) .424(7) .673(6)
H4 .075(8) .660(10) .783(9)
H6 .139(8) .700(10) 1.040(10)
H7A .159(5) .479(7) 1.159(5)
H7B .271(8) .600(10) 1.163(9)
H8 .356(4) .337(7) 1.067(5)
H10 .290(4) .730(6) .766(4)
H11 .327(6) .762(8) .969(6)
H12 .444(5) .591(6) .997(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053235