Crystallography Open Database

Information card for entry 7029244

Preview

Coordinates	7029244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 Cu8 N4 P4 S4
Calculated formula	C64 H80 Cu8 N4 P4 S4
SMILES	[Cu]12345[Cu]6789[Cu]%10%11%12%13[Cu]%14%15%16%17[Cu]%18%19%20%21[Cu]%22%231([Cu]6%10%18([C]%12(=P([S]%16%20)(C(C)C)C(C)C)c1[n]9c6c(cc1)cccc6)[C]%23(=P([S]37)(C(C)C)C(C)C)c1[n]%21c3c(cc1)cccc3)[Cu]2%11%14([C]%22(=P([S]%15%19)(C(C)C)C(C)C)c1[n]5c2c(cc1)cccc2)[C]%13(=P([S]48)(C(C)C)C(C)C)c1[n]%17c2c(cc1)cccc2
Title of publication	Synthesis and characterization of an octanuclear copper(I) methanediide cluster.
Authors of publication	Leung, Wing-Por; Chan, Yuk-Chi; Mak, Thomas C. W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	63 - 66
a	12.9613 ± 0.0012 Å
b	12.9225 ± 0.001 Å
c	46.063 ± 0.004 Å
α	90°
β	90.277 ± 0.002°
γ	90°
Cell volume	7715.1 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1284
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029244.cif
105554	2014-03-12	cif/ Adding structures of 7029244 via cif-deposit CGI script.	7029244.cif