Crystallography Open Database

Information card for entry 4109870

Preview

Coordinates	4109870.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[NPN]*ZrTMS
Formula	C42 H49 N2 P Si Zr
Calculated formula	C42 H49 N2 P Si Zr
SMILES	C([Zr]123[P](c4c(N1c1c(cc(cc1C)C)C)ccc(c4)C)(c1c(N2c2c(C3)cc(cc2C)C)ccc(c1)C)c1ccccc1)[Si](C)(C)C
Title of publication	New Side-On Bound Dinitrogen Complexes of Zirconium Supported by an Arene-Bridged Diamidophosphine Ligand and Their Reactivity with Dihydrogen
Authors of publication	Erin A. MacLachlan; Fiona M. Hess; Brian O. Patrick; Michael D. Fryzuk
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10895 - 10905
a	9.2216 ± 0.0001 Å
b	11.5343 ± 0.0002 Å
c	19.5329 ± 0.0003 Å
α	86.908 ± 0.001°
β	78.177 ± 0.001°
γ	76.05 ± 0.001°
Cell volume	1973.54 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109870.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109870.cif
58648	2012-05-29	cif/ Adding structures of 4109870 via cif-deposit CGI script.	4109870.cif