Crystallography Open Database

Information card for entry 7016773

Preview

Coordinates	7016773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H41 Fe N4 O2 S
Calculated formula	C30 H41 Fe N4 O2 S
Title of publication	Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides.
Authors of publication	Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	39
Pages of publication	10090 - 10099
a	16.093 ± 0.003 Å
b	11.48 ± 0.002 Å
c	17.222 ± 0.003 Å
α	90°
β	102.06 ± 0.03°
γ	90°
Cell volume	3111.5 ± 1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
179871 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/67.	7016773.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016773.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016773.cif
28070	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7016771, 7016772, 7016773, 7016774, 7016775, 7016776, 7016777, 7016778, 7016779, 7016780, 7016781, 7016782, 7016783, 7016784 via cif-deposit CGI script.	7016773.cif