Crystallography Open Database

Information card for entry 7718753

Preview

Coordinates	7718753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Br F3 I3 Mn N4 O2
Calculated formula	C36 H32 Br F3 I3 Mn N4 O2
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	40.712 ± 0.003 Å
b	15.1137 ± 0.0011 Å
c	26.766 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	16469 ± 2 Å³
Cell temperature	293.79 K
Ambient diffraction temperature	293.79 K
Number of distinct elements	8
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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.	7718753.cif
299721	2025-05-18	cif/ Adding structures of 7718751, 7718752, 7718753, 7718754, 7718755 via cif-deposit CGI script.	7718753.cif