Crystallography Open Database

Information card for entry 1100096

Preview

Coordinates	1100096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Magnesium sulfate(VI) pentahydrate
Mineral name	Pentahydrite
Formula	H10 Mg O9 S
Calculated formula	H10 Mg O9 S
Title of publication	Salt hydrates. IX. The comparison of the crystal structure of magnesium sulfate pentahydrate with copper sulfate pentahydrate and magnesium chromate pentahydrate
Authors of publication	Baur, W. H.; Rolin, J. L.
Journal of publication	Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry
Year of publication	1972
Journal volume	28
Journal issue	5
Pages of publication	1448 - 1455
a	6.314 ± 0.005 Å
b	10.565 ± 0.018 Å
c	6.03 ± 0.006 Å
α	81.12 ± 0.2°
β	109.82 ± 0.2°
γ	105.08 ± 0.05°
Cell volume	364.4 Å³
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278162 (current)	2022-09-26	cif/1/10/00/ Corrected multiple values of the '_atom_site_attached_hydrogens' data item in entry 1100096 by changing them from '2' to '0' since all hydrogen atoms are already represented using explicit coordinates. Added the summary chemical formula.	1100096.cif
199778	2017-08-16	cif/1/10/00/ (antanas@kurmis) Updating bibliography in entries 1100090, 1100096, 1100097.	1100096.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100096.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100096.cif
77586	2013-03-28	cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B\|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ \| cif_filter --add-cif-header $C \ \| sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013)	1100096.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100096.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.	1100096.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/'	1100096.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100096.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.	1100096.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)	1100096.cif