Crystallography Open Database

Information card for entry 7710369

Preview

Coordinates	7710369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Fe
Chemical name	1-Fe
Formula	C33 H29.5 Cl2 Fe N8.5 O12
Calculated formula	C33 H29.5 Cl2 Fe N8.5 O12
SMILES	[Fe]123456([N]7CCOC=7c7[n]1c(ccc7)c1[n]2c(ccc1)C1OCC[N]3=1)[N]1CCOC=1c1[n]4c(ccc1)c1[n]5c(ccc1)C1OCC[N]6=1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Slow magnetic relaxation in mononuclear octa-coordinate Fe(ii) and Co(ii) complexes from a Bpybox ligand
Authors of publication	Li, Rui-Xia; Sun, Hui-Ying; Liang, Hai-Chao; Yi, Cheng; Yao, Nian-Tao; Meng, Yin-Shan; Xiong, Jin; Liu, Tao; Zhu, Yuan-Yuan
Journal of publication	Dalton Transactions
Year of publication	2022
a	25.844 ± 0.003 Å
b	8.757 ± 0.0011 Å
c	31.467 ± 0.003 Å
α	90°
β	101.692 ± 0.004°
γ	90°
Cell volume	6973.7 ± 1.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7710369.cif
275694	2022-05-31	cif/ Adding structures of 7710369, 7710370 via cif-deposit CGI script.	7710369.cif