Crystallography Open Database

Information card for entry 1514281

Preview

Coordinates	1514281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 Cl2 N O4 P2 Re
Calculated formula	C27 H44 Cl2 N O4 P2 Re
SMILES	[Re]123([P](C(c4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)C(=O)O3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].C(Cl)Cl
Title of publication	Reversible CO2 binding triggered by metal‒ligand cooperation in a rhenium(i) PNP pincer-type complex and the reaction with dihydrogen
Authors of publication	Vogt, Matthias; Nerush, Alexander; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	2043
a	13.2321 ± 0.0001 Å
b	15.7048 ± 0.0001 Å
c	16.7382 ± 0.0002 Å
α	90°
β	114.833 ± 0.0005°
γ	90°
Cell volume	3156.7 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0529
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514281.cif
109262	2014-04-10	cif/ Adding structures of 1514281 via cif-deposit CGI script.	1514281.cif