Crystallography Open Database

Information card for entry 7226672

Preview

Coordinates	7226672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H46 Eu K5 N4 O23 P4
Calculated formula	C12 H24 Eu K5 N4 O23 P4
Title of publication	The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.
Authors of publication	Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	27808 - 27817
a	12.5231 ± 0.001 Å
b	12.5231 ± 0.001 Å
c	24.8781 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3901.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	103
Hermann-Mauguin space group symbol	P 4 c c
Hall space group symbol	P 4 -2c
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
188319 (current)	2016-11-08	cif/ Updating files of 7226671, 7226672 Original log message: Adding full bibliography for 7226671--7226672.cif.	7226672.cif
186838	2016-09-29	cif/ Adding structures of 7226671, 7226672 via cif-deposit CGI script.	7226672.cif