Crystallography Open Database

Information card for entry 4084212

Preview

Coordinates	4084212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Cl N2 O3 Re
Calculated formula	C21 H12 Cl N2 O3 Re
SMILES	[Re]1(Cl)(C#[O])(C#[O])(C#[O])[n]2cc(C#Cc3ccccc3)ccc2c2[n]1cccc2
Title of publication	Coordinating Tectons: Bimetallic Complexes from Bipyridyl Terminated Group 8 Alkynyl Complexes
Authors of publication	Koutsantonis, George A.; Low, Paul J.; Mackenzie, Campbell F. R.; Skelton, Brian W.; Yufit, Dmitry S.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	18
Pages of publication	4911
a	6.5734 ± 0.0002 Å
b	19.1588 ± 0.0007 Å
c	29.6134 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3729.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178731 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/42.	4084212.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4084212.cif
122156	2014-08-18	cif/ Adding structures of 4084203, 4084204, 4084205, 4084206, 4084207, 4084208, 4084209, 4084210, 4084211, 4084212, 4084213, 4084214, 4084215 via cif-deposit CGI script.	4084212.cif