Crystallography Open Database

Information card for entry 7029127

Preview

Coordinates	7029127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 Br4 Mn2 N12 Ni O4 S4
Calculated formula	C52 H52 Br4 Mn2 N12 Ni O4 S4
SMILES	N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.Brc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2.c12ccc(cc1C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2)Br
Title of publication	Spin-crossover phenomena of the mononuclear Mn(III) complex tuned by metal dithiolene counteranions.
Authors of publication	Chen, Ying; Cao, Fan; Wei, Rong-Min; Zhang, Yang; Zhang, Yi-Quan; Song, You
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	9
Pages of publication	3783 - 3791
a	8.1908 ± 0.0009 Å
b	9.9971 ± 0.0011 Å
c	18.358 ± 0.002 Å
α	78.025 ± 0.001°
β	79.554 ± 0.002°
γ	83.196 ± 0.002°
Cell volume	1441 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7029127.cif
105519	2014-03-12	cif/ Adding structures of 7029127, 7029128, 7029129, 7029130, 7029131, 7029132, 7029133, 7029134, 7029135, 7029136, 7029137 via cif-deposit CGI script.	7029127.cif