Crystallography Open Database

Information card for entry 4333800

Preview

Coordinates	4333800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H32 Fe N31 Na2 O5
Calculated formula	C15 H32 Fe N31 Na2 O5
SMILES	[Fe]123(n4nnnc4Nc4nnnn14)(n1nnnc1Nc1nnnn21)n1nnnc1Nc1nnnn31.O=CN(C)C.O=CN(C)C.O=CN(C)C.[Na+].[Na+].[NH4+].O.O
Title of publication	High-Temperature Spin Crossover Behavior in a Nitrogen-Rich FeIII-Based System
Authors of publication	Cyril Cook; Fatemah Habib; Tomoko Aharen; Rodolphe Clérac; Anguang Hu; Muralee Murugesu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1825 - 1831
a	10.9071 ± 0.0009 Å
b	12.8656 ± 0.001 Å
c	13.8554 ± 0.0012 Å
α	77.327 ± 0.004°
β	71.974 ± 0.004°
γ	78.734 ± 0.004°
Cell volume	1786.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.2967
Weighted residual factors for all reflections included in the refinement	0.3259
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333800.cif
99608	2014-02-03	cif/ Adding structures of 4333800 via cif-deposit CGI script.	4333800.cif