Crystallography Open Database

Information card for entry 2203731

2203730 << 2203731 >> 2203732

Preview

Coordinates	2203731.cif
Original IUCr paper	HTML

Structure parameters

Common name	Aqua[N,N'-bis(2-oxidophenylmethyleneimino)-1,3- diaminopropane](thiocyanato)iron(III)
Chemical name	aqua{2,2'-[propane-1,3- diylbis(nitrilomethylidene)]diphenolato}(thiocyanato)iron(III))
Formula	C18 H18 Fe N3 O3 S
Calculated formula	C18 H18 Fe N3 O3 S
SMILES	[Fe]123([N](=Cc4c(O2)cccc4)CCC[N]1=Cc1ccccc1O3)(N=C=S)[OH2]
Title of publication	Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III)
Authors of publication	You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	m794 - m796
a	12.82 ± 0.05 Å
b	6.96 ± 0.02 Å
c	21.49 ± 0.07 Å
α	90°
β	106.51 ± 0.06°
γ	90°
Cell volume	1838 ± 11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.847
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176774 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2203731.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2203731.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203731.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2203731.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203731.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).	2203731.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.	2203731.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2203731.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.	2203731.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.	2203731.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2203731.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2203731.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2203731.cif