Crystallography Open Database

Information card for entry 7040472

Preview

Coordinates	7040472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H204 Er Mo16 N13 O52
Calculated formula	C64 H144 Er Mo16 N4 O52
SMILES	[Er]123456(O[Mo]789(=O)[O]%10[Mo]%11%12%13(O1)O[Mo]1(O[Mo]%14%10(=O)([O]9[Mo]9%10%15([O]%168%12[Mo]8(O2)([O]%11[Mo](O1)(=O)([O]98)([O]%13%14%15)=O)(=O)O[Mo]%16(O3)(=O)(O7)O%10)=O)=O)(=O)=O)O[Mo]123(=O)O[Mo]78(O4)(=O)O[Mo]49(O5)(=O)[O]5[Mo]%10%11%12(O6)O[Mo]6(O[Mo]%135([O]9[Mo]5([O]274%11)([O]3[Mo]([O]1%10)(=O)(O6)([O]%12%135)=O)(O8)=O)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Single ion magnets based on lanthanoid polyoxomolybdate complexes.
Authors of publication	Baldoví, José J; Duan, Yan; Bustos, Carlos; Cardona-Serra, Salvador; Gouzerh, Pierre; Villanneau, Richard; Gontard, Geoffrey; Clemente-Juan, Juan M; Gaita-Ariño, Alejandro; Giménez-Saiz, Carlos; Proust, Anna; Coronado, Eugenio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	42
Pages of publication	16653 - 16660
a	17.811 ± 0.0003 Å
b	33.158 ± 0.0005 Å
c	48.1554 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	28439.5 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1576
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2688
Weighted residual factors for all reflections included in the refinement	0.3039
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
188231 (current)	2016-11-08	cif/ Updating files of 7040469, 7040470, 7040471, 7040472, 7040473, 7040474, 7040475, 7040476, 7040477, 7040478, 7040479 Original log message: Adding full bibliography for 7040469--7040479.cif.	7040472.cif
186001	2016-08-26	cif/ Adding structures of 7040469, 7040470, 7040471, 7040472, 7040473, 7040474, 7040475, 7040476, 7040477, 7040478, 7040479 via cif-deposit CGI script.	7040472.cif