Crystallography Open Database

Information card for entry 1543094

Preview

Coordinates	1543094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H112 I3 N8 O10 P4 Y
Calculated formula	C40 H112 I3 N8 O10 P4 Y
SMILES	C(C)(C)(C)P(NC(C)C)(NC(C)C)=[O][Y]([O]=P(C(C)(C)C)(NC(C)C)NC(C)C)([OH2])([OH2])([OH2])([OH2])[OH2].C(C)(C)(C)P(=O)(NC(C)C)NC(C)C.C(C)(C)(C)P(=O)(NC(C)C)NC(C)C.[I-].[I-].[I-].O
Title of publication	An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature
Authors of publication	Gupta, Sandeep K.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Murugavel, Ramaswamy
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5181
a	13.7506 ± 0.0013 Å
b	14.727 ± 0.002 Å
c	20.641 ± 0.002 Å
α	92.293 ± 0.014°
β	108.245 ± 0.01°
γ	114.902 ± 0.008°
Cell volume	3528.3 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185147 (current)	2016-08-07	cif/ Updating files of 1543092, 1543093, 1543094 Original log message: Adding full bibliography for 1543092--1543094.cif.	1543094.cif
182053	2016-04-13	cif/ Adding structures of 1543092, 1543093, 1543094 via cif-deposit CGI script.	1543094.cif