Crystallography Open Database

Information card for entry 2244022

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Structure parameters

Chemical name	Tetra-μ~3~-sulfato-tetrakis[bis(3-methylpyridine)cobalt(II)]
Formula	C48 H56 Co4 N8 O16 S4
Calculated formula	C48 H56 Co4 N8 O16 S4
SMILES	c1c(ccc[n]1[Co]123([n]4cc(ccc4)C)[O]=S4(=O)[O]5[Co]67([n]8cc(ccc8)C)([n]8cc(ccc8)C)[O]=S8(=O)[O]1[Co]1([n]9cc(ccc9)C)([n]9cc(ccc9)C)([O]=S(=O)([O]2[Co]5(O4)([n]2cc(ccc2)C)([n]2cc(ccc2)C)[O]=S(=O)([O]61)O7)O3)O8)C
Title of publication	A cuboidal [Cu~4~(SO~4~)~4~] structure supported by β-picoline ligands
Authors of publication	Park, Ava M.; Golen, James A.; Manke, David R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
Pages of publication	108 - 110
a	15.6121 ± 0.0016 Å
b	15.6121 ± 0.0016 Å
c	11.8359 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2884.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272344 (current)	2022-01-29	cif/ hkl/ Adding structures of 2244022 via cif-deposit CGI script.	2244022.cif 2244022.hkl