Crystallography Open Database

Information card for entry 1514625

Preview

Coordinates	1514625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H82 Mg2 N4 O S2
Calculated formula	C59 H82 Mg2 N4 O S2
SMILES	S1[Mg]2(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)[O]2C1=[S][Mg]12N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	The reductive disproportionation of CO2 using a magnesium(i) complex: analogies with low valent f-block chemistry
Authors of publication	Lalrempuia, Ralte; Stasch, Andreas; Jones, Cameron
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4383
a	14.86 ± 0.003 Å
b	17.21 ± 0.003 Å
c	45.3 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	11585 ± 4 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	0.1105
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514625.cif
110202	2014-04-18	cif/ Adding structures of 1514619, 1514620, 1514621, 1514622, 1514623, 1514624, 1514625, 1514626, 1514627 via cif-deposit CGI script.	1514625.cif