Crystallography Open Database

Information card for entry 7106242

Preview

Coordinates	7106242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Be3 H4 O10
Calculated formula	As2 Be3 H4 O10
SMILES	O=[As]([O-])([O-])[O-].[Be+2].O=[As]([O-])([O-])[O-].[Be+2].[Be+2].O.O
Title of publication	Berylloarsenates ‒ new frameworks, building units and an unusual zeotype
Authors of publication	Littlefield, Benjamin T. R.; Welle, Mark T.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2011
Journal volume	47
Pages of publication	4769 - 4771
a	16.2789 ± 0.0006 Å
b	4.653 ± 0.0002 Å
c	9.8544 ± 0.0004 Å
α	90°
β	93.679 ± 0.002°
γ	90°
Cell volume	744.89 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0184
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0441
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
210837 (current)	2018-09-11	cif/7/10/62/ Updating bibliography in entries 7106240-7106247.	7106242.cif
180166	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/62.	7106242.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7106242.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106242.cif
17972	2011-04-13	../uploads/cif-deposit/cod/cif Adding structures of 7106240, 7106241, 7106242, 7106243, 7106244, 7106245, 7106246, 7106247 via cif-deposit CGI script.	7106242.cif