Crystallography Open Database

Information card for entry 4067959

Preview

Coordinates	4067959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H74 N6 S2 Ta2
Calculated formula	C48 H74 N6 S2 Ta2
SMILES	[Ta]12345([N]#[N][Ta]6789%10(Sc%11ccccc%11)([N](=C(N6C(C)C)C)C(C)C)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)(Sc6ccccc6)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Mononuclear Tantalum(IV, d1) Imido Complexes Supported by the Monocyclopentadienyl, Amidinate and Guanidinate Ligand Sets As Models to Explore Dinitrogen Fixation by “End-On-Bridged” Dinuclear {[Ta(IV, d1)]}2(μ-η1:η1-N2) Complexes
Authors of publication	Yonke, Brendan L.; Keane, Andrew J.; Zavalij, Peter Y.; Sita, Lawrence R.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	345
a	13.3696 ± 0.0016 Å
b	13.9845 ± 0.0017 Å
c	25.723 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4809.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.0355
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
178570 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/79.	4067959.cif
171658	2015-12-21	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with empty values from multiple entries in ranges 1, 4, 7.	4067959.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'	4067959.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067959.cif
38041	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067950, 4067951, 4067952, 4067953, 4067954, 4067955, 4067956, 4067957, 4067958, 4067959 via cif-deposit CGI script.	4067959.cif