Crystallography Open Database

Information card for entry 7226671

Preview

Coordinates	7226671.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gua5[EuDOTMP]*12.5H2O
Formula	C17 H79 Eu N19 O24.5 P4
Calculated formula	C17 H46 Eu N19 O24.5 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	26.576 ± 0.002 Å
b	14.451 ± 0.002 Å
c	27.285 ± 0.002 Å
α	90°
β	111.21 ± 0.04°
γ	90°
Cell volume	9769 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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.	7226671.cif
186838	2016-09-29	cif/ Adding structures of 7226671, 7226672 via cif-deposit CGI script.	7226671.cif