Crystallography Open Database

Information card for entry 4310033

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Coordinates	4310033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu D5 Zr2
Calculated formula	Cu D4.712 Zr2
Title of publication	Deuterium-Induced Copper Pairing in Zr2CuD~5
Authors of publication	Yaroslav E. Filinchuk; Klaus Yvon
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8191 - 8193
a	9.3357 ± 0.0012 Å
b	8.3429 ± 0.0015 Å
c	3.603 ± 0.0007 Å
α	90°
β	90°
γ	104.291 ± 0.012°
Cell volume	271.94 ± 0.08 Å³
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	I 1 1 2/m
Hall space group symbol	-I 2
Residual factor R(I) for significantly intense reflections	1.9049
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.49381 Å
Diffraction radiation type	ConstantWavelengthNeutronDiffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310033.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310033.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	4310033.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310033.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.	4310033.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310033.cif