Crystallography Open Database

Information card for entry 7054828

Preview

Coordinates	7054828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H95 B2 N13 Sm
Calculated formula	C56 H95 B2 N13 Sm
SMILES	[Sm]1234([n]5n(c(cc5C(C)C)C(C)C)[BH](n5[n]1c(cc5C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C.N#CC
Title of publication	Investigation of the “bent sandwich-like” divalent lanthanide hydro-tris(pyrazolyl)borates Ln(TpiPr2)2(Ln = Sm, Eu, Tm, Yb)
Authors of publication	Kühling, Marcel; Wickleder, Claudia; Ferguson, Michael J.; Hrib, Cristian G.; McDonald, Robert; Suta, Markus; Hilfert, Liane; Takats, Josef; Edelmann, Frank T.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	10
Pages of publication	7617
a	12.9942 ± 0.001 Å
b	13.6332 ± 0.001 Å
c	20.9744 ± 0.0016 Å
α	104.267 ± 0.0008°
β	94.869 ± 0.0008°
γ	115.641 ± 0.0007°
Cell volume	3167.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
162113 (current)	2015-10-09	cif/ Updating files of 7054827, 7054828, 7054829 Original log message: Adding full bibliography for 7054827--7054829.cif.	7054828.cif
135967	2015-05-09	cif/ Adding structures of 7054827, 7054828, 7054829 via cif-deposit CGI script.	7054828.cif