Crystallography Open Database

Information card for entry 4348967

Preview

Coordinates	4348967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 Dy N2 Ni3 O24
Calculated formula	C30 H36 Dy N2 Ni3 O24
SMILES	[Dy]1234567([O]8[Ni]9%10(O5c5c%11c(C=[O][Ni]%12([O]4%11)([O]3c3c4[O]2[Ni]2([O]=Cc%11c(c8c(C=[O]9)cc%11)[O]12)([O]=Cc4ccc3C=[O]%12)([OH]C)[OH]C)([OH]C)[OH]C)ccc5C=[O]%10)([OH]C)[OH]C)(ON(=[O]7)=O)ON(=[O]6)=O
Title of publication	A family of fourteen soluble stable macrocyclic [NiII3LnIII] heterometallic 3d‒4f complexes
Authors of publication	Feltham, Humphrey L. C.; Dhers, Sébastien; Rouzières, Mathieu; Clérac, Rodolphe; Powell, Annie K.; Brooker, Sally
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	11
Pages of publication	982
a	14.005 ± 0.0011 Å
b	13.0327 ± 0.0011 Å
c	24.2807 ± 0.0019 Å
α	90°
β	90.976 ± 0.004°
γ	90°
Cell volume	4431.1 ± 0.6 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 2 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	0.0478
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
233515 (current)	2019-11-23	cif/ Adding structures of 4348966, 4348967 via cif-deposit CGI script.	4348967.cif