Crystallography Open Database

Information card for entry 7000331

Preview

Coordinates	7000331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 B Cl2 N6 W
Calculated formula	C29 H32 B Cl2 N6 W
SMILES	[W]123(Cl)(Cl)([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)C(=C3c1ccccc1)c1ccccc1
Title of publication	The d3/d2 alkyne complexes [MX2(η-RCCR)Tp′]z (X = halide, z = 0 and 1+): final links in a d6‒d2 redox family tree
Authors of publication	Adams, Christopher J.; Anderson, Kirsty M.; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; Orpen, A. Guy; Patrón, Elena; Rieger, Philip H.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	3
Pages of publication	530 - 543
a	17.4 ± 0.002 Å
b	9.4934 ± 0.0015 Å
c	18.149 ± 0.003 Å
α	90°
β	109.29 ± 0.011°
γ	90°
Cell volume	2829.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.054
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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
179681 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000331.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000331.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000331.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000331.cif