Crystallography Open Database

Information card for entry 7712881

Preview

Coordinates	7712881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H104 B2 Cl2 Cu2 Fe2 N30 O16
Calculated formula	C76 H76 B2 Cl2 Cu2 Fe2 N26 O12
SMILES	[Cu]1234([OH]c5c(C[N]2(Cc2[n]1cccc2)Cc1[n]3c2ccccc2cc1)cccc5)[N]#C[Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)C#[N][Cu]123([OH]c5c(C[N]2(Cc2[n]1cccc2)Cc1[n]3c2ccccc2cc1)cccc5)[N]#C[Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)C#[N]4.Cl(=O)(=O)(=O)[O-].O=CN(C)C.Cl(=O)(=O)(=O)[O-].O=CN(C)C
Title of publication	Experimental and theoretical magnetostructural study on discrete heterometallic cyanide-bridged dinuclear FeIIIMnII and tetranuclear FeIII2CuII2 complexes bearing a tripodal pyrazolyl borate and tetradentate phenolate-based ligands
Authors of publication	Kumar, Akhilesh NIDHI; Rajput, Amit; Kaur, Pawanjeet; Verma, Indresh; Erande, Rohan; Javed, Saleem; Kłak, Julia; Alrebei, Shefa F.; Colacio, Enrique; Mota, Antonio J.; Arora, Himanshu
Journal of publication	Dalton Transactions
Year of publication	2023
a	12.1562 ± 0.0014 Å
b	14.2336 ± 0.0016 Å
c	15.56 ± 0.0018 Å
α	95.765 ± 0.004°
β	105.73 ± 0.004°
γ	108.664 ± 0.003°
Cell volume	2402.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
282866 (current)	2023-04-27	cif/ Adding structures of 7712880, 7712881 via cif-deposit CGI script.	7712881.cif