Crystallography Open Database

Information card for entry 1515558

Preview

Coordinates	1515558.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(THT)AuP(Ph2CCO)3Nb(N[CH2tBu]Ar)3 2.5.THF
Formula	C95 H118 Au N3 Nb O5.5 P S
Calculated formula	C95 H118 Au N3 Nb O5.5 P S
SMILES	[Au]([P]12C(O[Nb](N(c3cc(cc(c3)C)C)CC(C)(C)C)(OC1=C(c1ccccc1)c1ccccc1)(N(c1cc(cc(c1)C)C)CC(C)(C)C)(OC2=C(c1ccccc1)c1ccccc1)N(c1cc(cc(c1)C)C)CC(C)(C)C)=C(c1ccccc1)c1ccccc1)[S]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	A trigonal and hindered tertiary phosphine ligand rendered anionic by a niobate anchor: Formation of zwitterionic M(i) (M = Cu, Ag, Au, Rh) complexes
Authors of publication	Creutz, Sidney E.; Krummenacher, Ivo; Clough, Christopher R.; Cummins, Christopher C.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2166
a	26.964 ± 0.004 Å
b	14.146 ± 0.002 Å
c	24.947 ± 0.004 Å
α	90°
β	116.938 ± 0.002°
γ	90°
Cell volume	8483 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515558.cif
111863	2014-04-28	cif/ Adding structures of 1515558, 1515559, 1515560, 1515561, 1515562, 1515563, 1515564 via cif-deposit CGI script.	1515558.cif