Crystallography Open Database

Information card for entry 4342380

Preview

Coordinates	4342380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H56 K N2 O7 Ta
Calculated formula	C32 H56 K N2 O7 Ta
SMILES	[TaH2]12345678([cH]9[cH]1[cH]5[cH]3[cH]79)[cH]1[cH]4[cH]2[cH]6[cH]81.[K]1234567[O]8CC[N]95CC[O]1CC[O]4CC[N]7(CC[O]2CC[O]3CC9)CC[O]6CC8.O1CCCC1
Title of publication	Anionic Tantalum Dihydride Complexes: Heterobimetallic Coupling Reactions and Reactivity toward Small-Molecule Activation.
Authors of publication	Ostapowicz, Thomas G.; Fryzuk, Michael D.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	5
Pages of publication	2357
a	10.1731 ± 0.0004 Å
b	32.8881 ± 0.0014 Å
c	10.3502 ± 0.0005 Å
α	90°
β	92.087 ± 0.001°
γ	90°
Cell volume	3460.6 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179526 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/23.	4342380.cif
132856	2015-03-04	cif/ Updating files of 4342380, 4342381, 4342382, 4342383, 4342384, 4342385 Original log message: Adding full bibliography for 4342380--4342385.cif.	4342380.cif
131719	2015-02-12	cif/ Adding structures of 4342380, 4342381, 4342382, 4342383, 4342384, 4342385 via cif-deposit CGI script.	4342380.cif