Crystallography Open Database

Information card for entry 7200366

7200365 << 7200366 >> 7200367

Preview

Coordinates	7200366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Cl2 Cu2 N6 S6
Calculated formula	C30 H30 Cl2 Cu2 N6 S6
SMILES	[Cl-].[Cu]1([S](=C2C=CNC=C2)[Cu]([S]=C2C=CNC=C2)([S]1=C1C=CNC=C1)[S]=C1C=CNC=C1)([S]=C1C=CNC=C1)[S]=C1C=CNC=C1.[Cl-]
Title of publication	Second-sphere hydrogen-bonding in heteroditopic mercaptopyridinium copper(I) frameworks
Authors of publication	Bianketti, Sławomir; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	763
a	14.4535 ± 0.0015 Å
b	7.3436 ± 0.0008 Å
c	17.428 ± 0.002 Å
α	90°
β	100.205 ± 0.002°
γ	90°
Cell volume	1820.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
180334 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03.	7200366.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200366.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200366.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200366.cif