Crystallography Open Database

Information card for entry 7225829

Preview

Coordinates	7225829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 Dy2 Fe2 N6 O18
Calculated formula	C72 H78 Dy2 Fe2 N6 O18
SMILES	C1C[O]2[Dy]345678([N]1(CC[O]5[Fe]159([OH]4[Fe]4%102([O]=C(O6)c2ccc(cc2)C)[OH]1[Dy]126%11([N](CC[O]52)(CC[O]46)Cc2cccc[n]12)([O]=C(O9)c1ccc(cc1)C)([O]=C(O%10)c1ccc(cc1)C)[O]=C(O%11)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C)Cc1cccc[n]31)[O]=C(O8)c1ccc(cc1)C.C(#N)C.C(#N)C
Title of publication	Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster revealed using bulk susceptibility and (57)Fe Mössbauer studies.
Authors of publication	Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	21469 - 21480
a	28.4714 ± 0.0005 Å
b	10.5419 ± 0.0002 Å
c	24.4309 ± 0.0005 Å
α	90°
β	94.949 ± 0.002°
γ	90°
Cell volume	7305.4 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
185670 (current)	2016-08-07	cif/ Updating files of 7225828, 7225829 Original log message: Adding full bibliography for 7225828--7225829.cif.	7225829.cif
184257	2016-07-06	cif/ Adding structures of 7225828, 7225829 via cif-deposit CGI script.	7225829.cif