Crystallography Open Database

Information card for entry 7234338

Preview

Coordinates	7234338.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FeII(DPDT)2(NCS)2]
Formula	C52 H72 Fe N18 S2
Calculated formula	C52 H72 Fe N18 S2
Title of publication	2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and their mononuclear-M(ii) spin crossover complexes
Authors of publication	Hayley S. Scott; Boujemaa Moubaraki; Nicolas Paradis; Guillaume Chastanet; Jean-Francois Letard; Stuart R. Batten; Keith S. Murray
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7845 - 7857
a	21.5412 ± 0.0009 Å
b	14.7267 ± 0.0006 Å
c	17.567 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5572.8 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0534
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
219064 (current)	2019-10-03	cif/ Adding structures of 7234336, 7234337, 7234338, 7234339, 7234340, 7234341, 7234342, 7234343, 7234344 via cif-deposit CGI script.	7234338.cif