Crystallography Open Database

Information card for entry 7714968

Preview

Coordinates	7714968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H88 B2 Cl2 Fe4 N26 O8
Calculated formula	C96 H88 B2 Cl2 Fe4 N26 O8
Title of publication	Electron transfer coupled spin transition in cyano-bridged mixed-valence {FeIII2FeII2} molecular squares.
Authors of publication	Jia, Shuwen; Shang, Mengjia; Jin, Sai; Zhu, Xinrui; Cai, Yuanyuan; Li, Dongfeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	6
Pages of publication	2807 - 2814
a	10.9642 ± 0.0012 Å
b	15.8155 ± 0.0019 Å
c	17.507 ± 0.002 Å
α	111.488 ± 0.005°
β	93.295 ± 0.005°
γ	106.62 ± 0.004°
Cell volume	2661.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290173 (current)	2024-03-04	cif/ Updating files of 7714965, 7714966, 7714967, 7714968, 7714969, 7714970 Original log message: Adding full bibliography for 7714965--7714970.cif.	7714968.cif
289025	2024-01-11	cif/ Adding structures of 7714965, 7714966, 7714967, 7714968, 7714969, 7714970 via cif-deposit CGI script.	7714968.cif