Crystallography Open Database

Information card for entry 1516250

Preview

Coordinates	1516250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H240 Mn6 N3 O33 Tb
Calculated formula	C156 H237 Mn6 N3 O33 Tb
SMILES	[Tb]12345678[O]9[Mn]%10%11%12%13[O](C)[Mn]%14%159([O]3C(=[O][Mn]39%16%17[O]([Mn]%18([O]13)([O]=C([O]5%10)c1c(O%12)c(cc(c1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(=[O][Mn]135([O]2[Mn]2([O]=C([O]49)c4c(O%17)c(C(C)(C)C)cc(C(C)(C)C)c4)([O]6C(=[O]%15)c4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)([O]1C)[O]=C(O5)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)c1)Oc1c(C(C)(C)C)cc(cc1C([O]73)=[O]%13)C(C)(C)C)[O]8%18)[O]=C(O%16)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)C)c1cc(cc(C(C)(C)C)c1O%14)C(C)(C)C)OC(=[O]%11)c1c(O)c(C(C)(C)C)cc(c1)C(C)(C)C.[NH2+](CCC)CCC.[NH2+](CCC)CCC.[NH2+](CCC)CCC
Title of publication	From serendipitous assembly to controlled synthesis of 3d-4f single-molecule magnets.
Authors of publication	Ledezma-Gairaud, M; Grangel, L.; Aromí, G; Fujisawa, T.; Yamaguchi, A.; Sumiyama, A.; Sañudo, E C
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	12
Pages of publication	5878 - 5880
a	19.483 ± 0.003 Å
b	26.625 ± 0.004 Å
c	38.568 ± 0.005 Å
α	90°
β	92.761 ± 0.005°
γ	90°
Cell volume	19983 ± 5 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516250.cif
119091	2014-07-05	cif/ Updating files of 1516250, 1516251, 1516252 Original log message: Adding full bibliography for 1516250--1516252.cif.	1516250.cif
114380	2014-05-24	cif/ Adding structures of 1516250 via cif-deposit CGI script.	1516250.cif