Crystallography Open Database

Information card for entry 2300091

Preview

Coordinates	2300091.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Formula	C Fe3
Calculated formula	C Fe3
SMILES	[Fe].[Fe].[Fe].[C]
Title of publication	Thermal expansion and crystal structure of cementite, Fe~3~C, between 4 and 600K determined by time-of-flight neutron powder diffraction
Authors of publication	Wood, I. G.; Vočadlo, Lidunka; Knight, K. S.; Dobson, David P.; Marshall, W. G.; Price, G. David; Brodholt, John
Journal of publication	Journal of Applied Crystallography
Year of publication	2004
Journal volume	37
Journal issue	1
Pages of publication	82 - 90
a	5.0899 ± 0.00016 Å
b	6.781 ± 0.0002 Å
c	4.52797 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	156.281 ± 0.008 Å³
Cell temperature	600 K
Ambient diffraction temperature	600 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282477 (current)	2023-04-06	cif/2/30/00/ Marked entries 2300061-2300091 as being related to AMCSD entries 0019098-0019128 using the COD_RELATED_ENTRY loop.	2300091.cif
199822	2017-08-17	cif/2/30/ (antanas@echidna.ibt.lt) Adding the _database_code_amcsd data item in entries 2300061-2300091.	2300091.cif
199821	2017-08-17	cif/2/30/00/ (antanas@echidna.ibt.lt) Adding the _cell_measurement_temperature and _diffrn_ambient_temperature data items in entries 2300061-2300091 after consulting the original publication.	2300091.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300091.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2300091.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2300091.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300091.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2300091.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2300091.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.	2300091.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/'	2300091.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2300091.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.	2300091.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)	2300091.cif