Crystallography Open Database

Information card for entry 4301574

Preview

Coordinates	4301574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H27 Cl Fe N6 O9
Calculated formula	C26.5 H26 Cl Fe N6 O9
Title of publication	Two-Step Spin-Transition Iron(III) Compound with a Wide [High Spin-Low Spin] Plateau
Authors of publication	Jinkui Tang; José Sánchez Costa; Simon Smulders; Gábor Molnár; Azzedine Bousseksou; Simon J. Teat; Yangguang Li; Gerard A. van Albada; Patrick Gamez; Jan Reedijk
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2128 - 2135
a	12.932 ± 0.002 Å
b	15.096 ± 0.002 Å
c	15.345 ± 0.002 Å
α	95.397 ± 0.002°
β	99.435 ± 0.002°
γ	91.806 ± 0.002°
Cell volume	2938.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0981
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4301574.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301574.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301574.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301574.cif