Crystallography Open Database

Information card for entry 7050867

Preview

Coordinates	7050867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H124 N18 Ni3 O26
Calculated formula	C54 H82 N18 Ni3 O22
Title of publication	[NiL]3[BTC]2??14H2O [L???=???3,10-bis(2-ethyl)-1,3,5,8,10,12-hexaazacyclotetradecane, BTC???=???1,3,5-benzenetricarboxylate]: synthesis, structure and unique selective guest molecule absorption propertiesElectronic supplementary information (ESI) available: 1H NMR spectra of dried 1, as prepared and after immersion in different solvent mixtures. See http://www.rsc.org/suppdata/nj/b2/b202220f/
Authors of publication	Lu, Tong-Bu; Xiang, Hua; Luck, Rudy L.; Jiang, Long; Mao, Zong-Wan; Ji, Liang-Nian
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	8
Pages of publication	969
a	8.541 ± 0.002 Å
b	14.92 ± 0.004 Å
c	17.352 ± 0.005 Å
α	115.233 ± 0.004°
β	93.117 ± 0.005°
γ	96.03 ± 0.005°
Cell volume	1977 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
180062 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/08.	7050867.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050867.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050867.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.	7050867.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050867.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.	7050867.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/'	7050867.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050867.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.	7050867.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)	7050867.cif