Crystallography Open Database

Information card for entry 4120013

4120012 << 4120013 >> 4120014

Preview

Coordinates	4120013.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ta-complex
Chemical name	Ta-complex AK-505
Formula	C32 H53 Cl F3 N5 O3 S Ta
Calculated formula	C32 H53 Cl F3 N5 O3 S Ta
Title of publication	N-N Bond Cleavage of Mid-Valent Ta(IV) Hydrazido and Hydrazidium Complexes Relevant to the Schrock Cycle for Dinitrogen Fixation
Authors of publication	Andrew J. Keane; Peter Y. Zavalij; Lawrence R. Sita
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9580 - 9583
a	8.9354 ± 0.0009 Å
b	13.3297 ± 0.0013 Å
c	17.8137 ± 0.0017 Å
α	110.212 ± 0.0013°
β	92.9333 ± 0.0014°
γ	107.098 ± 0.0014°
Cell volume	1875.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0183
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.0381
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120013.cif
104889	2014-03-11	cif/ Adding structures of 4120013 via cif-deposit CGI script.	4120013.cif