Crystallography Open Database

Information card for entry 7005928

Preview

Coordinates	7005928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Hg3 O5 Se4
Calculated formula	Hg3 O5 Se4
Title of publication	Synthesis, crystal and band structures, and optical properties of a new mixed-framework mercury selenide diselenite, (Hg3Se2)(Se2O5).
Authors of publication	Zou, Jian-Ping; Guo, Guo-Cong; Guo, Sheng-Ping; Lu, Ying-Bing; Wu, Ke-Jun; Wang, Ming-Sheng; Huang, Jin-Shun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	42
Pages of publication	4854 - 4858
a	7.487 ± 0.002 Å
b	7.7626 ± 0.0012 Å
c	9.0689 ± 0.0018 Å
α	95.528 ± 0.016°
β	108.55 ± 0.02°
γ	107.759 ± 0.016°
Cell volume	464.84 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179763 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/59.	7005928.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"	7005928.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005928.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005928.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' ) &	7005928.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.	7005928.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005928.cif