Crystallography Open Database

Information card for entry 7042434

Preview

Coordinates	7042434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 Cu2 N12 Na O9 S6
Calculated formula	C52 H49 Cu2 N12 Na O9 S6
SMILES	[Cu]123([O]=CN(C)C)[n]4c(C(=O)N3c3sc5c([n]3[Na]3([OH]1[Cu]16N(c7sc8c([n]37)cccc8)C(=O)c3[n]1c(C(=O)N6c1sc6c(n1)cccc6)ccc3)([O]=S(C)C)[O]=S(C)C)cccc5)cccc4C(=O)N2c1sc2c(n1)cccc2.O=CN(C)C
Title of publication	Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
Authors of publication	Bansal, Deepak; Gupta, Rajeev
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4617 - 4627
a	11.8275 ± 0.0007 Å
b	13.7942 ± 0.0007 Å
c	37.139 ± 0.002 Å
α	90°
β	91.374 ± 0.005°
γ	90°
Cell volume	6057.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0893
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
196442 (current)	2017-05-06	cif/ Updating files of 7042430, 7042431, 7042432, 7042433, 7042434 Original log message: Adding full bibliography for 7042430--7042434.cif.	7042434.cif
194179	2017-03-11	cif/ Adding structures of 7042430, 7042431, 7042432, 7042433, 7042434 via cif-deposit CGI script.	7042434.cif