Crystallography Open Database

Information card for entry 7042481

Preview

Coordinates	7042481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 Br Cu N3 O7 S3
Calculated formula	C11 H16 Br Cu N3 O7 S3
SMILES	Brc1cc2C[S]3CC[S]4CC[S]5Cc(c1)[n]2[Cu]345([OH2])ON(=O)=O.N(=O)(=O)[O-]
Title of publication	The assembly of "S3N"-ligands decorated with an azo-dye as potential sensors for heavy metal ions.
Authors of publication	Rasheed, O. K.; McDouall, J. J. W.; Muryn, C. A.; Raftery, J.; Vitorica-Yrezabal, I J; Quayle, P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	16
Pages of publication	5229 - 5239
a	7.7435 ± 0.0002 Å
b	19.9374 ± 0.0004 Å
c	11.9344 ± 0.0003 Å
α	90°
β	100.865 ± 0.001°
γ	90°
Cell volume	1809.47 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
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	0.0443
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196415 (current)	2017-05-06	cif/ Updating files of 7042479, 7042480, 7042481, 7042482, 7042483, 7042484, 7042485 Original log message: Adding full bibliography for 7042479--7042485.cif.	7042481.cif
194284	2017-03-16	cif/ Adding structures of 7042479, 7042480, 7042481, 7042482, 7042483, 7042484, 7042485 via cif-deposit CGI script.	7042481.cif