Crystallography Open Database

Information card for entry 2311982

2311981 << 2311982 >> 2311983

Preview

Coordinates	2311982.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>-bis[tris(pyridine-κ<i>N</i>)copper(II)]
Formula	C30 H30 Cu2 N6 O8 S2
Calculated formula	C30 H30 Cu2 N6 O8 S2
SMILES	c1cccc[n]1[Cu]1([n]2ccccc2)([n]2ccccc2)[O](S(=O)(=O)[O-])[Cu]([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)[O]1S(=O)(=O)[O-]
Title of publication	First-row transition metal-pyridine (py)-sulfate [(py)<sub>x</sub>M](SO<sub>4</sub>) complexes (M = Ni, Cu and Zn): crystal field theory in action.
Authors of publication	Roy, Mrittika; Pham, Duyen N. K.; Kreider-Mueller, Ava; Golen, James A.; Manke, David R.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2018
Journal volume	74
Journal issue	Pt 3
Pages of publication	263 - 268
a	9.0147 ± 0.0004 Å
b	18.5456 ± 0.0007 Å
c	9.6355 ± 0.0004 Å
α	90°
β	108.191 ± 0.001°
γ	90°
Cell volume	1530.38 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.01 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	0.0264
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
246228 (current)	2019-12-27	cif/ Adding structures of 2311981, 2311982, 2311983 via cif-deposit CGI script.	2311982.cif