Crystallography Open Database

Information card for entry 1542964

Preview

Coordinates	1542964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H62 Cl6 N20 Tb2
Calculated formula	C110 H62 Cl6 N20 Tb2
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.c12=Nc3c4c(c5N=c6c7c(c8N=c9c%10c(c%11=Nc(c%12c1cccc%12)[n]2[Tb]12%12(n9%11)([n]68)(n35)[n]35c6c8c(c3=Nc3c9c(c%11N=c%13c%14c(c%15[n]2%13[Tb]2%13%165([n]51c(=N6)c1ccccc1c5[n]%15)([n]%123%11)[n]1c3C(=c5n%16c(=C(c6ccc(=C(c%11ccc(C(=c1cc3)c1ccccc1)n2%11)c1ccccc1)[n]%136)c1ccccc1)cc5)c1ccccc1)cccc%14)cccc9)cccc8)cccc%10)cccc7)cccc4
Title of publication	Symmetry of octa-coordination environment has a substantial influence on dinuclear TbIIItriple-decker single-molecule magnets
Authors of publication	Katoh, Keiichi; Breedlove, Brian K.; Yamashita, Masahiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4329
a	13.8 ± 0.003 Å
b	27.638 ± 0.006 Å
c	23.522 ± 0.005 Å
α	90°
β	98.391 ± 0.003°
γ	90°
Cell volume	8875 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2231
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185125 (current)	2016-08-07	cif/ Updating files of 1542963, 1542964 Original log message: Adding full bibliography for 1542963--1542964.cif.	1542964.cif
180598	2016-03-30	cif/ Adding structures of 1542963, 1542964 via cif-deposit CGI script.	1542964.cif