Crystallography Open Database

Information card for entry 4329194

Preview

Coordinates	4329194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 Cl6 Hf N4 P2
Calculated formula	C56 H52 Cl6 Hf N4 P2
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.Cl[Hf](Cl)(Cl)(Cl)([Cl-])[Cl-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
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	9.5378 ± 0.0013 Å
b	19.356 ± 0.003 Å
c	14.942 ± 0.002 Å
α	90°
β	98.112 ± 0.002°
γ	90°
Cell volume	2730.9 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0509
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4329194.cif
78234	2013-04-01	cif/ Adding structures of 4329194 via cif-deposit CGI script.	4329194.cif