A spin-frustrated (4, 12)-connected metal-organic framework with unusual {Co8(μ4-OH)6}10+ cubes

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Found: C, 20.39; H, 2.19; N, 35.18. FT-IR (KBr, cm−1): 3338(m), 3117(w), 2025(w), 1511(s), 1296(m), 1168(s), 1103(s), 994(m), 668(m), 606(w). Qin, 2016, Cyanide-bridged mixed-valence copper(II/I) coordination polymers: unique 7-connected sev-type 3D network versus anionic 2D host network encapsulated with cationic complex, Inorg. Chem. Commun., 63, 101, 10.1016/j.inoche.2015.11.016 Crystal data for 1: C30H38Co11N44O6, Mr=1759.27; cubic; Pm3¯m; a=11.6700(7), b=11.6700(7), c=11.6700(7)Å, V=1589.3(3)Å3; Z=1; Dc=1.838g·cm−3; T=296(2)K; collected/unique=10,348/383; Rint=0.0301; R1=0.0568, wR2=0.1993 (I>2σ(I)); R1=0.0591, wR2=0.2038 (all data) and GOF=1.038. Diffraction intensities of 1 were collected on a Bruker APEX-II CCD diffractometer equipped with graphite-monochromated Mo-Kα radiation with radiation wavelength 0.71073Å by using the φ-ω scan technique at ambient temperature. There was no evidence of crystal decay during data collection. Semiempirical absorption corrections were applied (SADABS), and the program SAINT was used for integration of the diffraction profiles. The structures were solved by direct methods and refined with the full-matrix least-squares technique using the SHELXL-2014 program. Anisotropic thermal parameters were assigned to all non-hydrogen atoms. The hydrogen atoms were generated geometrically; the H atoms of the water molecules were located from difference maps and refined with isotropic temperature factors. In addition, the unit cell contains two ammonium ions which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. Sheldrick, 1998 Sheldrick, 1996 Sheldrick, 2015, Crystal structure refinement with SHELXL, Acta Crystallogr. C, 71, 3, 10.1107/S2053229614024218 Holmberg, 2014, An unprecedented CoII cuboctahedron as the secondary building unit in a Co-based metal-organic framework, Chem. 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