Crystallography Open Database

Information card for entry 2300186

Preview

Coordinates	2300186.cif
Structure factors	2300186.hkl
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 Fe N6 S2
Calculated formula	C26 H16 Fe N6 S2
SMILES	c12[n]3cccc2ccc2c1[n]([Fe]13(N=C=S)([n]3c4c5c(ccc4ccc3)ccc[n]15)N=C=S)ccc2
Title of publication	On the precision and accuracy of structural analysis of light-induced metastable states
Authors of publication	Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude
Journal of publication	Journal of Applied Crystallography
Year of publication	2007
Journal volume	40
Journal issue	6
Pages of publication	1076 - 1088
a	13.1928 ± 0.0004 Å
b	9.9503 ± 0.0003 Å
c	17.1498 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2251.29 ± 0.14 Å³
Cell temperature	32 ± 2 K
Ambient diffraction temperature	32 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301808 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure.	2300186.cif 2300186.hkl
181326	2016-04-03	hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30.	2300186.cif 2300186.hkl
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.	2300186.cif 2300186.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2300186.cif 2300186.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2300186.cif 2300186.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2300186.cif 2300186.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300186.cif 2300186.hkl
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).	2300186.cif 2300186.hkl
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.	2300186.cif 2300186.hkl
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.	2300186.cif 2300186.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2300186.cif 2300186.hkl
684	2009-04-25	Depositing data from the J. Appl. Cryst. from the year 2005 issue 03 -- 06 to the year 2008.	2300186.cif