Crystallography Open Database

Information card for entry 4324427

Preview

Coordinates	4324427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 F6 N12 O6 Re2 S2
Calculated formula	C22 H32 F6 N12 O6 Re2 S2
SMILES	C1CN2C3=[N]1[Re]145(OS(=O)(=O)C(F)(F)F)[N]6=C7N(CCN7CC6)[Re]5([N]5=C6N1CCN6CC5)([N]1=C5N4CCN5CC1)(N3CC2)OS(=O)(=O)C(F)(F)F
Title of publication	Tuning the Electrochemistry of Re26+ Species with Divergent Bicyclic Guanidinate Ligands and by Modification of Axial π Interactions
Authors of publication	Gina M. Chiarella; F. Albert Cotton; Carlos A. Murillo; Mark D. Young
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1258 - 1264
a	8.637 ± 0.004 Å
b	15.902 ± 0.007 Å
c	14.255 ± 0.005 Å
α	90°
β	119.5 ± 0.02°
γ	90°
Cell volume	1704 ± 1.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0903
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.785
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
179347 (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 4/32/44.	4324427.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324427.cif
41135	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324427 via cif-deposit CGI script.	4324427.cif