Crystallography Open Database

Information card for entry 1515053

Preview

Coordinates	1515053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((Ph-NCN)2Lu2H3(THF)3)(PhCCHPh)
Formula	C88 H116 Lu2 N4 O3
Calculated formula	C88 H116 Lu2 N4 O3
SMILES	C(=C(c1ccccc1)\[Lu]123([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)N1c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)[H][Lu]1([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)N1c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)([O]1CCCC1)([H]3)[H]2)/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	13.437 ± 0.002 Å
b	14.939 ± 0.003 Å
c	22.326 ± 0.004 Å
α	107.399 ± 0.003°
β	102.549 ± 0.003°
γ	100.158 ± 0.003°
Cell volume	4031.9 ± 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	0.071
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	1515053.cif
110852	2014-04-20	cif/ Adding structures of 1515049, 1515050, 1515051, 1515052, 1515053, 1515054, 1515055, 1515056 via cif-deposit CGI script.	1515053.cif