Crystallography Open Database

Information card for entry 4506614

Preview

Coordinates	4506614.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HMX - 2-pyrrolidone
Chemical name	1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 2-pyrrolidone
Formula	C8 H15 N9 O9
Calculated formula	C8 H15 N9 O9
Title of publication	Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX)
Authors of publication	Landenberger, Kira B.; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3603
a	15.8469 ± 0.0006 Å
b	15.8469 ± 0.0006 Å
c	10.5371 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	2291.6 ± 0.2 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Duplicate of	4506302
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179602 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/66.	4506614.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	4506614.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506614.cif
71395	2013-01-18	cif/ Adding structures of 4506610, 4506611, 4506612, 4506613, 4506614, 4506615, 4506616 via cif-deposit CGI script.	4506614.cif