Crystallography Open Database

Information card for entry 1515564

Preview

Coordinates	1515564.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Ar[Np]N)3Nb(OC[CPh2])2P][Na(thf)]
Formula	C74.75 H97 N3 Na Nb O3 P
Calculated formula	C74.75 H97 N3 Na Nb O3 P
SMILES	Cc1cc(cc(c1)C)N([Nb]12([O]([Na]3[O]4CCCC4)C(=C(c4ccccc4)c4ccccc4)P2C(=C(c2ccccc2)c2ccccc2)[O]13)(N(c1cc(C)cc(c1)C)CC(C)(C)C)N(c1cc(C)cc(c1)C)CC(C)(C)C)CC(C)(C)C.CCCCC
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	23.715 ± 0.002 Å
b	16.1639 ± 0.0013 Å
c	19.4189 ± 0.0016 Å
α	90°
β	107.002 ± 0.001°
γ	90°
Cell volume	7118.5 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0659
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	1515564.cif
111863	2014-04-28	cif/ Adding structures of 1515558, 1515559, 1515560, 1515561, 1515562, 1515563, 1515564 via cif-deposit CGI script.	1515564.cif