Crystallography Open Database

Information card for entry 1515055

Preview

Coordinates	1515055.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((Ph-NCN)LuH)2(THF)(PhCHCHPh)
Formula	C80 H100 Lu2 N4 O
Calculated formula	C80 H100 Lu2 N4 O
SMILES	[CH]1(=[CH]2[c]34[cH]5[cH]6[cH]7[cH]8[cH]3[Lu]39%1045678([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)N3c3c(C(C)C)cccc3C(C)C)[Lu]312([N](c1c(C(C)C)cccc1C(C)C)=C(c1ccccc1)N3c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)([H]%10)[H]9)c1ccccc1
Title of publication	Binuclear rare-earth polyhydride complexes bearing both terminal and bridging hydride ligands
Authors of publication	Cheng, Jianhua; Wang, Haiyu; Nishiura, Masayoshi; Hou, Zhaomin
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	7
Pages of publication	2230
a	15.161 ± 0.002 Å
b	17.449 ± 0.003 Å
c	18.27 ± 0.003 Å
α	76.958 ± 0.003°
β	76.864 ± 0.003°
γ	70.969 ± 0.003°
Cell volume	4388.8 ± 1.2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.0667
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515055.cif
110852	2014-04-20	cif/ Adding structures of 1515049, 1515050, 1515051, 1515052, 1515053, 1515054, 1515055, 1515056 via cif-deposit CGI script.	1515055.cif