Crystallography Open Database

Information card for entry 7027630

Preview

Coordinates	7027630.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(N,N-dimethyldithiocarbamato-S,S')-η^5^-2,3- dicarbaundecaborane(11)- niobium(V) dichlorodeuteromethylene
Formula	C12 H29 B9 Cl2 D2 N3 Nb S6
Calculated formula	C12 H31 B9 Cl2 N3 Nb S6
Title of publication	Transition metal dicarbollide complexes: synthesis, molecular, crystal and electronic structures of [M(C2B9H11)(NMe2)3] (M = Nb or Ta) and their insertion reactions with CO2 and CS2 †
Authors of publication	Batsanov, Andrei S.; Churakov, Andrei V.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Kingsley, Andrew J.; Neretin, Ivan S.; Wade, Ken
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	21
Pages of publication	3867
a	9.879 ± 0.003 Å
b	11.637 ± 0.003 Å
c	13.957 ± 0.004 Å
α	98.77 ± 0.01°
β	97.42 ± 0.01°
γ	113.04 ± 0.01°
Cell volume	1427.5 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0286
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027630.cif
95569	2014-01-28	cif/ Adding structures of 7027627, 7027628, 7027629, 7027630, 7027631 via cif-deposit CGI script.	7027630.cif