#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/07/2100745.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_2100745
loop_
_publ_author_name
'Pickering, M.'
'Rylance, J.'
'Small, R. W. H.'
'Stubley, D.'
_publ_section_title
;
 The ordered and disordered phases of three unsymmetrical cyclic
 nitramines: (I), 1,3-dinitro-1,3-diazacyclohexane; (II),
 1,3-dinitro-1,3-diazacycloheptane; (III),
 1,5-dinitro-3-nitroso-1,3,5-triazacycloheptane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               789
_journal_paper_doi               10.1107/S0108768191006420
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C4 H8 N6 O5'
_chemical_formula_weight         220.15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.40(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.300(10)
_cell_length_b                   6.340(10)
_cell_length_c                   12.230(10)
_cell_volume                     855.7(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      1.707
_exptl_crystal_F_000             456.0
_cod_data_source_file            li0078.cif
_cod_data_source_block           li0078c
_cod_original_cell_volume        855.74
_cod_database_code               2100745
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(11) .8474(3) .6955(5) .8654(3) .038(3)
C(12) .8993(3) 1.0456(5) .7775(3) .0340(10)
C(13) 1.0331(3) .7994(5) .6970(3) .035(2)
C(14) .9918(3) .5941(5) .7423(3) .036(2)
N(11) .8690 .6048(4) .7639 .0360(10)
N(12) .8578(2) .9280(4) .8647(2) .0340(10)
N(13) 1.0200(2) .9803(4) .7667(2) .0340(10)
N(14) .7726(3) .6024(4) .6724(2) .042(2)
O(11) .7943(2) .5437(5) .5841(2) .061(2)
O(12) .6729(2) .6525(5) .6887(3) .058(2)
N(15) .8309(3) 1.0429(5) .9456(2) .047(2)
O(13) .7926(2) .9379(5) 1.0159(2) .058(2)
N(16) 1.1152(2) 1.0430(4) .8495(2) .0350(10)
O(14) 1.2148(2) .9677(4) .8483(2) .0470(10)
O(15) 1.0950(2) 1.1735(4) .9163(2) .0490(10)
C(22) .3666(3) .5178(5) .0213(3) .035(2)
C(21) .3290(3) .8685(5) .1185(3) .038(2)
C(24) .5008(3) .9424(5) .0208(3) .039(3)
C(23) .5282(3) .7405(6) -.0364(3) .038(2)
N(23) .4220(2) .6027(4) -.0650(2) .0340(10)
N(22) .2870(2) .6673(4) .0604(2) .0310(10)
N(21) .4557(2) .9001(4) .1221(2) .0370(10)
N(26) .3559(2) .59999(4) -.1719(2) .0350(10)
O(24) .3954(2) .6989(4) -.2429(2) .0490(10)
O(25) .2635(2) .4922(4) -.1911(2) .0460(10)
N(25) .1702(3) .6262(5) .0357(3) .044(2)
O(23) .1068(2) .7588(5) .0688(2) .054(2)
N(24) .5374(2) .8336(5) .2155(2) .041(2)
O(21) .6441(2) .8403(5) .2110(2) .057(2)
O(22) .4972(3) .7775(5) .2969(2) .059(2)
H(11) .757 .653 .874 ?
H(12) .913 .634 .936 ?
H(13) .901 1.211 .798 ?
H(14) .837 1.020 .699 ?
H(17) .979 .826 .614 ?
H(18) 1.127 .784 .693 ?
H(15) 1.054 .556 .820 ?
H(16) .994 .471 .682 ?
H(23) .314 .381 -.012 ?
H(24) .437 .472 .091 ?
H(21) .315 .863 .203 ?
H(22) .278 .998 .074 ?
H(25) .433 1.031 -.037 ?
H(26) .583 1.035 .043 ?
H(27) .600 .657 .019 ?
H(28) .557 .781 -.112 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(11) N(11) 1.436(4)
C(11) N(12) 1.479(4)
C(12) N(12) 1.458(4)
C(12) N(13) 1.458(4)
C(13) C(14) 1.527(5)
C(13) N(13) 1.456(4)
C(14) N(11) 1.469(3)
N(14) N(11) 1.384(3)
N(14) O(11) 1.216(4)
N(14) O(12) 1.227(4)
N(15) N(12) 1.316(4)
N(15) O(13) 1.237(4)
N(16) N(13) 1.368(3)
N(16) O(14) 1.225(3)
N(16) O(15) 1.219(4)
C(21) N(21) 1.438(4)
C(21) N(22) 1.487(4)
C(22) N(22) 1.457(4)
C(22) N(23) 1.442(4)
C(23) C(24) 1.521(5)
C(23) N(23) 1.456(4)
C(24) N(21) 1.463(4)
N(24) N(21) 1.371(3)
N(24) O(21) 1.220(4)
N(24) O(22) 1.232(4)
N(25) N(22) 1.315(4)
N(25) O(23) 1.228(4)
N(26) N(23) 1.360(3)
N(26) O(24) 1.230(4)
N(26) O(25) 1.226(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063105
