Crystallography Open Database

Information card for entry 7718751

Preview

Coordinates	7718751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 I0.5 Mn0.5 N2 O
Calculated formula	C15 H16 I0.5 Mn0.5 N2 O
Title of publication	Halogen bond-enhanced spin dynamics: investigating co-crystallization effects on spin crossover in mononuclear Mn(III) Schiff-base complexes.
Authors of publication	Zhao, Sheng-Ze; Chen, Li-Wen; Zhu, Hai; Zhang, Hao-Zhe; Liu, Chang; Qin, Chun-Yan; Wang, Hai-Ying; Li, Yong-Hua; Wang, Shi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	23
Pages of publication	9405 - 9417
a	7.7479 ± 0.0008 Å
b	12.2056 ± 0.0013 Å
c	15.0826 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1426.3 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	293.78 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
300936 (current)	2025-07-06	cif/ Updating files of 7718751, 7718752, 7718753, 7718754, 7718755 Original log message: Adding full bibliography for 7718751--7718755.cif.	7718751.cif
299721	2025-05-18	cif/ Adding structures of 7718751, 7718752, 7718753, 7718754, 7718755 via cif-deposit CGI script.	7718751.cif