Crystallography Open Database

Information card for entry 1547999

Preview

Coordinates	1547999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H132 K N4 O10 P4 Si4 Tb
Calculated formula	C90 H132 K N4 O10 P4 Si4 Tb
SMILES	[Tb]1234([N](=P(C3=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)[N](=P(C4=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes
Authors of publication	Matthew Gregson; Erli Lu; David P. Mills; Floriana Tuna; Eric J. L. McInnes; Christoph Hennig; Andreas C. Scheinost; Jonathan McMaster; William Lewis; Alexander J. Blake; Andrew Kerridge; Stephen T. Liddle
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14137
a	15.1657 ± 0.0005 Å
b	15.2813 ± 0.0004 Å
c	21.1867 ± 0.0005 Å
α	98.753 ± 0.002°
β	94.959 ± 0.002°
γ	93.489 ± 0.002°
Cell volume	4821 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203113 (current)	2017-11-13	cif/ Adding structures of 1547999 via cif-deposit CGI script.	1547999.cif