Crystallography Open Database

Information card for entry 1100091

Preview

Coordinates	1100091.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Magnesium sulfate heptahydrate
Mineral name	Epsomite
Formula	H14 Mg O11 S
Calculated formula	H14 Mg O11 S
SMILES	[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].O
Title of publication	On the Crystal Chemistry of Salt Hydrates. IV. The Refinement of the Crystal Structure of Mg S O4 (H2 O)7 (Epsomite)
Authors of publication	Baur, W H
Journal of publication	Acta Crystallographica (1,1948-23,1967)
Year of publication	1964
Journal volume	17
Pages of publication	1361 - 1369
a	11.868 ± 0.01 Å
b	11.996 ± 0.01 Å
c	6.857 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	976.2 Å³
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.057
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186542 (current)	2016-09-13	cif/ Reducing the number of attached hydrogens for O atoms since the hydrogen atoms in question are explicitly described in the coordinate block.	1100091.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100091.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100091.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)	1100091.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100091.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.	1100091.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	1100091.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/'	1100091.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100091.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.	1100091.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)	1100091.cif