Crystallography Open Database

Information card for entry 7002849

Preview

Coordinates	7002849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H36 Br2 P4 Tc
Calculated formula	C12 H36 Br2 P4 Tc
SMILES	[Tc]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(Br)Br
Title of publication	Synthesis, structure, and first-principles calculations of [TcBr2(PMe3)4] and [Tc2Br4(PMe3)4] complexes
Authors of publication	Poineau, Frederic; Weck, Philippe F.; Forster, Paul M.; Sattelberger, Alfred P.; Czerwinski, Kenneth R.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	46
Pages of publication	10338 - 10342
a	9.4771 ± 0.001 Å
b	9.4771 ± 0.001 Å
c	12.123 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1088.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
179732 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28.	7002849.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002849.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002849.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7002849.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002849.cif