Crystallography Open Database

Information card for entry 7054829

Preview

Coordinates	7054829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H79 B N11 Sm
Calculated formula	C47 H79 B N11 Sm
SMILES	[Sm]1234([N]#CC)([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)(n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C
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	13.9188 ± 0.0009 Å
b	16.8238 ± 0.0011 Å
c	21.9614 ± 0.0015 Å
α	90°
β	90.3416 ± 0.001°
γ	90°
Cell volume	5142.5 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0399
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7054829.cif
135967	2015-05-09	cif/ Adding structures of 7054827, 7054828, 7054829 via cif-deposit CGI script.	7054829.cif