Crystallography Open Database

Information card for entry 7040473

Preview

Coordinates	7040473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H204 Mo16 N13 O52 Tm
Calculated formula	C80 H180 Mo16 N5 O52 Tm
SMILES	[Tm]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	17.8375 ± 0.0002 Å
b	32.8499 ± 0.0004 Å
c	47.7986 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	28008.1 ± 0.7 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	0.1431
Residual factor for significantly intense reflections	0.1116
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2396
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	7040473.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.	7040473.cif