Crystallography Open Database

Information card for entry 7012728

Preview

Coordinates	7012728.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex 10
Formula	C30.5 H18 B Cl2 F10 N Ti
Calculated formula	C30.5 H18 B Cl2 F10 N Ti
Title of publication	The synthesis of half-sandwich bis(pentafluorophenyl)boryl-substituted cyclopentadienyl zirconium, niobium and tantalum complexes and the isolation and molecular structure of a zwitterionic niobocene
Authors of publication	Lancaster, Simon J.; Hughes, David L.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	9
Pages of publication	1779
a	12.545 ± 0.001 Å
b	13.546 ± 0.001 Å
c	34 ± 0.004 Å
α	90°
β	95.04 ± 0.01°
γ	90°
Cell volume	5755.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	7012728.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012728.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012728.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012728.cif