Crystallography Open Database

Information card for entry 4329197

Preview

Coordinates	4329197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 Cl6 Np P
Calculated formula	C48 H40 Cl6 Np P2
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Np](Cl)(Cl)(Cl)([Cl-])[Cl-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Structure of (Ph4P)2MCl6 (M = Ti, Zr, Hf, Th, U, Np, Pu)
Authors of publication	Stefan G. Minasian; Kevin S. Boland; Russell K. Feller; Andrew J. Gaunt; Stosh A. Kozimor; Iain May; Sean D. Reilly; Brian L. Scott; David K. Shuh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5728 - 5736
a	10.178 ± 0.006 Å
b	10.316 ± 0.006 Å
c	12.108 ± 0.007 Å
α	93.067 ± 0.007°
β	99.243 ± 0.007°
γ	116.144 ± 0.006°
Cell volume	1115.3 ± 1.1 Å³
Cell temperature	141 ± 2 K
Ambient diffraction temperature	141 ± 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	0.0299
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329197.cif
78237	2013-04-01	cif/ Adding structures of 4329197 via cif-deposit CGI script.	4329197.cif