Crystallography Open Database

Information card for entry 1011024

Preview

Coordinates	1011024.cif
Original paper (by DOI)	HTML
External links	AMCSD; ChemSpider

Structure parameters

Chemical name	Dihydrogen oxide - Ice III
Mineral name	Ice III
Formula	H2 O
Calculated formula	H2 O
SMILES	O
Title of publication	The Structure of Ice III
Authors of publication	McFarlan, R L
Journal of publication	Journal of Chemical Physics
Year of publication	1936
Journal volume	4
Pages of publication	253 - 259
a	10.2 Å
b	5.87 Å
c	7.17 Å
α	90°
β	90°
γ	90°
Cell volume	429.3 Å³
Number of distinct elements	2
Space group number	72
Hermann-Mauguin space group symbol	I b a m (a,b,c+1/4)
Hall space group symbol	-I 2 2c (x,y,z-1/4)
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277831 (current)	2022-09-14	cif/1 Added space group information derived from the space group operation list using the 'cif_filter' program.	1011024.cif
202026	2017-10-16	cif/ Marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	1011024.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1011024.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1011024.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)	1011024.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1011024.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.	1011024.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).	1011024.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/'	1011024.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1011024.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.	1011024.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)	1011024.cif