Crystallography Open Database

Information card for entry 1100911

Preview

Coordinates	1100911.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium nitroprusside, deuterated
Chemical name	disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide)
Formula	C5 D4 Fe N6 Na2 O3
Calculated formula	C5 D4 Fe N6 Na2 O3
SMILES	C(#N)[Fe](C#N)(C#N)(N=O)(C#N)C#N.[Na+].[Na+].O([2H])[2H].O([2H])[2H]
Title of publication	Na~2~Fe(CN)~5~NO.2D~2~O at 11 and 293 K by X-ray and at 15 K by neutron diffraction
Authors of publication	Schultz, Arthur J.; Figgis, Brian N.; Sobolev, Alexandre N.
Journal of publication	Acta Crystallographica, Section C
Year of publication	2000
Journal volume	56
Pages of publication	1289 - 1291
a	6.207 ± 0.003 Å
b	11.915 ± 0.005 Å
c	15.583 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1152.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277833 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	1100911.cif
277832	2022-09-14	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	1100911.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	1100911.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	1100911.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100911.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	1100911.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1100911.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100911.cif
936	2009-12-10	cif/ Converting all simple fractions (such as 1/4) into decimal fractions (in case of 1/4 that would be 0.25). A shell script that was used for conversion (eval_numeric_fields.com) is also provided. One file (4/4300051.cif) was misinterpreted by the Perl's eval() function (due to completely crazy error in the CIF file, no problem with Perl), therefore it was corrected by hand.	1100911.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100911.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100911.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100911.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100911.cif