Crystallography Open Database

Information card for entry 4329193

Preview

Coordinates	4329193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 Cl6 N4 P2 Zr
Calculated formula	C56 H52 Cl6 N4 P2 Zr
SMILES	c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.N#CC.N#CC.Cl[Zr](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	9.5282 ± 0.0012 Å
b	19.366 ± 0.002 Å
c	14.9522 ± 0.0018 Å
α	90°
β	98.159 ± 0.002°
γ	90°
Cell volume	2731.1 ± 0.6 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	0.0919
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4329193.cif
78233	2013-04-01	cif/ Adding structures of 4329193 via cif-deposit CGI script.	4329193.cif