Crystallography Open Database

Information card for entry 7008133

Preview

Coordinates	7008133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 B Cl F4 N3 O3 Re
Calculated formula	C12 H8 B Cl F4 N3 O3 Re
SMILES	[B](F)(F)(F)[F-].C(#[O])[Re]1(N=O)(Cl)([n]2ccccc2c2cccc[n]12)C#[O]
Title of publication	The chemistry of the fac-[Re(CO)2(NO)]2+ fragment in aqueous solution.
Authors of publication	Kurz, Philipp; Rattat, Dirk; Angst, Daniela; Schmalle, Helmut; Spingler, Bernhard; Alberto, Roger; Berke, Heinz; Beck, Wolfgang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	4
Pages of publication	804 - 810
a	17.089 ± 0.0005 Å
b	12.1972 ± 0.0006 Å
c	7.8032 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1626.5 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179785 (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 7/00/81.	7008133.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008133.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008133.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008133.cif