Crystallography Open Database

Information card for entry 4325169

Preview

Coordinates	4325169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H22 Cl5 F6 N5 O P Re
Calculated formula	C35 H22 Cl5 F6 N5 O P Re
SMILES	[Re]1([n]2cccc3c2c2[n]1cccc2cc3)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)C#[O].ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis, Functionalization, Characterization, and Photophysical Study of Carbonyl-Containing Isocyano Rhenium(I) Diimine Complexes
Authors of publication	Apple Wai-Yi Cheung; Larry Tso-Lun Lo; Chi-Chiu Ko; Shek-Man Yiu
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4798 - 4810
a	12.6678 ± 0.0006 Å
b	17.9925 ± 0.001 Å
c	16.7007 ± 0.0006 Å
α	90°
β	94.874 ± 0.004°
γ	90°
Cell volume	3792.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0645
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
179354 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51.	4325169.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325169.cif
43622	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325169 via cif-deposit CGI script.	4325169.cif