Crystallography Open Database

Information card for entry 4339813

Preview

Coordinates	4339813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H80 Cu2 F12 N8 O5 P2 S2
Calculated formula	C74 H70 Cu2 F12 N8 O4 P2 S2
SMILES	[Cu]1234[OH][Cu]53([OH]4)[n]3c(n(c(c3c3ccccc3)c3ccccc3)C)C(c3[n]5c(c(n3C)c3ccccc3)c3ccccc3)(OC)C(SSC(C(c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)(c1[n]2c(c(n1C)c1ccccc1)c1ccccc1)OC)(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Tripodal bis(imidazole) thioether copper(I) complexes: mimics of the Cu(M) site of copper hydroxylase enzymes.
Authors of publication	Zhou, Lei; Powell, Douglas; Nicholas, Kenneth M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7789 - 7799
a	19.761 ± 0.006 Å
b	22.503 ± 0.007 Å
c	36.588 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	16270 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339813.cif
117560	2014-06-15	cif/ Adding structures of 4339813 via cif-deposit CGI script.	4339813.cif