Crystallography Open Database

Information card for entry 1543093

Preview

Coordinates	1543093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H112 Er I3 N8 O10 P4
Calculated formula	C40 H112 Er I3 N8 O10 P4
SMILES	C(C)(C)(C)P(NC(C)C)(NC(C)C)=[O][Er]([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	13.737 ± 0.0008 Å
b	14.6858 ± 0.0014 Å
c	20.603 ± 0.0017 Å
α	92.107 ± 0.009°
β	108.177 ± 0.007°
γ	115.121 ± 0.012°
Cell volume	3505.6 ± 0.7 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	0.0262
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1543093.cif
182053	2016-04-13	cif/ Adding structures of 1543092, 1543093, 1543094 via cif-deposit CGI script.	1543093.cif