Crystallography Open Database

Information card for entry 4121771

Preview

Coordinates	4121771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H45 Cl2 N2 P2 Re
Calculated formula	C20 H45 Cl2 N2 P2 Re
SMILES	[Re]12(Cl)([P](CC[NH]1CC[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)#N.[Cl-]
Title of publication	Dinitrogen splitting and functionalization in the coordination sphere of rhenium.
Authors of publication	Klopsch, Isabel; Finger, Markus; Würtele, Christian; Milde, Bastian; Werz, Daniel B.; Schneider, Sven
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	19
Pages of publication	6881 - 6883
a	15.1843 ± 0.0012 Å
b	12.3918 ± 0.0009 Å
c	27.434 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5162 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121771.cif
115835	2014-06-05	cif/ Updating files of 4121770, 4121771, 4121772 Original log message: Adding full bibliography for 4121770--4121772.cif.	4121771.cif
112878	2014-05-06	cif/ Adding structures of 4121771 via cif-deposit CGI script.	4121771.cif