Crystallography Open Database

Information card for entry 4121277

Preview

Coordinates	4121277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H51 Cu F6 N Na3 O16.5 P S6
Calculated formula	C18 H51 Cu F6 N Na3 O16.5 P S6
SMILES	[Na+].O=S(=O)(CCC[S]3[Cu]52[S](CCCS(=O)(=O)[O-])CCC[N]5(CCC[S]2CCCS(=O)([O-])=O)CCC3)[O-].[Na+].O.O.O.O.[Na+].O.O.[P](F)(F)(F)(F)(F)[F-].O.O
Title of publication	Robust Affinity Standards for Cu(I) Biochemistry
Authors of publication	Pritha Bagchi; M. Thomas Morgan; John Bacsa; Christoph J. Fahrni
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18549 - 18559
a	11.8551 ± 0.0017 Å
b	11.9311 ± 0.0017 Å
c	32.214 ± 0.005 Å
α	91.273 ± 0.002°
β	98.023 ± 0.002°
γ	119.384 ± 0.002°
Cell volume	3909.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4121277.cif
179014	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 4/12/12.	4121277.cif
107467	2014-03-19	cif/ Adding structures of 4121277 via cif-deposit CGI script.	4121277.cif