Crystallography Open Database

Information card for entry 5000039

Preview

Coordinates	5000039.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Calcium sulfate dihydrate
Mineral name	Gypsum
Formula	Ca H4 O6 S
Calculated formula	Ca H4 O6 S
SMILES	[Ca]([OH2])[OH2].S(=O)(=O)([O-])[O-]
Title of publication	A refinement of the crystal structure of gypsum CaSO~4~.2H~2~O
Authors of publication	Cole, W. F.; Lancucki, C. J.
Journal of publication	Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry
Year of publication	1974
Journal volume	30
Journal issue	4
Pages of publication	921 - 929
a	5.67 ± 0.002 Å
b	15.201 ± 0.002 Å
c	6.533 ± 0.002 Å
α	90°
β	118.6 ± 0.07°
γ	90°
Cell volume	494.4 Å³
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.011
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199780 (current)	2017-08-16	cif/5/00/ (antanas@kurmis) Updating bibliography in entries 5000039, 5000091, 5000229.	5000039.cif
199779	2017-08-16	cif/5/00/00/ (antanas@kurmis) Adding the _chemical_formula_sum, _chemical_formula_moiety data items and removing the dummy hydrogen atom 'H1+' in entry 5000039.	5000039.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000039.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	5000039.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)	5000039.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000039.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.	5000039.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/'	5000039.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000039.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.	5000039.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)	5000039.cif