Crystallography Open Database

Information card for entry 2017811

2017810 << 2017811 >> 2017812

Preview

Coordinates	2017811.cif
Structure factors	2017811.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II) bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
Formula	C40 H30 Fe N20 O2 S2
Calculated formula	C40 H30 Fe N20 O2 S2
SMILES	[Fe]12([OH2])([OH2])([n]3ccccc3c3[n]1nc(n3N)c1ncccc1)[n]1ccccc1c1[n]2nc(n1N)c1ncccc1.S(C(=C(C#N)C#N)[C-](C#N)C#N)C.S(C(=C(C#N)C#N)[C-](C#N)C#N)C
Title of publication	A new coordination complex based on a polynitrile ligand: bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II) bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
Authors of publication	Setifi, Zouaoui; Gaamoune, Bachir; Stoeckli-Evans, Helen; Rouag, Djamil-Azzeddine; Setifi, Fatima
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m286 - m289
a	17.006 ± 0.0004 Å
b	7.957 ± 0.0002 Å
c	31.76 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4297.66 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
180847 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78.	2017811.cif 2017811.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017811.cif 2017811.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017811.cif 2017811.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.	2017811.cif 2017811.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017811.cif 2017811.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2017811.cif 2017811.hkl
4119	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 2017811 via cif-deposit CGI script.	2017811.cif