Crystallography Open Database

Information card for entry 4119676

4119675 << 4119676 >> 4119677

Preview

Coordinates	4119676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38.75 B Cl0.25 F20 O Zr
Calculated formula	C48 H38.727 B Cl0.273 F20 O Zr
Title of publication	Reactions of a Cationic Geminal Zr+/P Pair with Small Molecules
Authors of publication	Xin Xu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6465 - 6476
a	10.8133 ± 0.0002 Å
b	14.3998 ± 0.0002 Å
c	15.2987 ± 0.0004 Å
α	77.974 ± 0.001°
β	86.094 ± 0.001°
γ	83.647 ± 0.001°
Cell volume	2313.07 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
178967 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119676.cif
103851	2014-03-07	cif/ Adding structures of 4119676 via cif-deposit CGI script.	4119676.cif