Crystallography Open Database

Information card for entry 1100075

Preview

Coordinates	1100075.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)
Formula	H1.3332 Mg1.3333 O4.9999 S
Calculated formula	H1.3332 Mg1.332 O5 S
SMILES	[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O
Title of publication	The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg (O H)~2~)~.3333~ (H~2~ O)~.3333~
Authors of publication	Keefer, K D; Hochella, M F jr.; de Jong, B H W S
Journal of publication	Acta Crystallographica B (24,1968-38,1982)
Year of publication	1981
Journal volume	37
Pages of publication	1003 - 1006
a	5.242 ± 0.001 Å
b	5.242 ± 0.001 Å
c	12.995 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	357.1 Å³
Number of distinct elements	4
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.041
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100075.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100075.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100075.cif
1063	2010-03-31	cif/ Fixing all author names that had '=' instead of ' ' (space sign): grep '^[0-9]' author-names-with-=.lst\| awk '{print "../"substr($1,0,1)"/"$1".cif"}'\| xargs -i sh -xc " perl -i -pe 's/=/ /g if /_publ_author_name/.../^_/' {}" and restoring journal names manualy afterwards.	1100075.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.	1100075.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100075.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/'	1100075.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100075.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.	1100075.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)	1100075.cif