Crystallography Open Database

Information card for entry 1548002

Preview

Coordinates	1548002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H84 Ag N4 P4 Pr Si4
Calculated formula	C69 H84 Ag N4 P4 Pr Si4
SMILES	[Pr]1234[N](=P([C]3([Ag][N](=P(C4=P(N2[Si](C)(C)C)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[Si](C)(C)C)=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C.Cc1ccccc1
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	45.8315 ± 0.0014 Å
b	13.00211 ± 0.00019 Å
c	24.0634 ± 0.0005 Å
α	90°
β	104.354 ± 0.003°
γ	90°
Cell volume	13891.9 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203117 (current)	2017-11-13	cif/ Adding structures of 1548002 via cif-deposit CGI script.	1548002.cif