Crystallography Open Database

Information card for entry 2011493

2011492 << 2011493 >> 2011494

Preview

Coordinates	2011493.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium nitroprusside, deuterated
Formula	C5 D4 Fe N6 Na2 O3
Calculated formula	C5 D4 Fe N6 Na2 O3
SMILES	[Fe](N=O)(C#N)(C#N)(C#N)(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	6.124 ± 0.002 Å
b	11.837 ± 0.005 Å
c	15.547 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1127 ± 0.7 Å³
Cell temperature	11 ± 1 K
Ambient diffraction temperature	11 ± 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
Duplicate of	1100912
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	2011493.cif
277836	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2011493.cif
277835	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.	2011493.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	2011493.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2011493.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2011493.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.	2011493.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.	2011493.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/'	2011493.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2011493.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.	2011493.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)	2011493.cif