Crystallography Open Database

Information card for entry 4001088

Preview

Coordinates	4001088.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TAF16-PYR
Formula	C20 H24 F16 N4 O4 Ta4
Calculated formula	C10 H12 F16 N2 O4 Ta4
SMILES	c1ccc[nH+]c1.c1ccc[nH+]c1.F[Ta]1(F)(F)(F)O[Ta](F)(F)(F)(F)O[Ta](O[Ta](O1)(F)(F)(F)F)(F)(F)(F)F
Title of publication	A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters
Authors of publication	Alam, Todd M.; Clawson, Jacalyn S.; Bonhomme, François; Thoma, Steven G.; Rodriguez, Mark A.; Zheng, Shaohui; Autschbach, Jochen
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	6
Pages of publication	2205
a	9.0476 ± 0.0012 Å
b	15.897 ± 0.002 Å
c	10.823 ± 0.0015 Å
α	90°
β	92.327 ± 0.002°
γ	90°
Cell volume	1555.4 ± 0.4 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4001088.cif
170537	2015-11-25	cif/4 Fixing Z and Z' values and formulae	4001088.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001088.cif
41839	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001087, 4001088, 4001089 via cif-deposit CGI script.	4001088.cif