Crystallography Open Database

Information card for entry 4109737

Preview

Coordinates	4109737.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tantalum nitrogen hydrogen complex
Formula	C36 H66 N6 Ta2
Calculated formula	C36 H66 N6 Ta2
SMILES	C1(C)=[N](C(C)C)[TaH]2345([N]#[N][TaH]6789%10([N](=C(C)N9C(C)C)C(C)C)[c]9([c]8([c]7([c]6([c]9%10C)C)C)C)C)(N1C(C)C)[c]1([c]5(C)[c]2([c]4([c]31C)C)C)C
Title of publication	Dinitrogen Activation at Ambient Temperatures: New Modes of H2 and PhSiH3 Additions for an "End-On-Bridged" [Ta(IV)]2(μ-η1:η1-N2) Complex and for the Bis(μ-nitrido) [Ta(V)(μ-N)]2 Product Derived from Facile N\τbN Bond Cleavage
Authors of publication	Masakazu Hirotsu; Philip P. Fontaine; Albert Epshteyn; Lawrence R. Sita
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9284 - 9285
a	14.506 ± 0.003 Å
b	14.123 ± 0.002 Å
c	20.514 ± 0.004 Å
α	90°
β	107.176 ± 0.003°
γ	90°
Cell volume	4015.2 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178843 (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 4/10/97.	4109737.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4109737.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109737.cif
58515	2012-05-29	cif/ Adding structures of 4109737 via cif-deposit CGI script.	4109737.cif