Refinement of the crystal structure of CoSO4.6H2O

Abstract

599temperature factors (0.020-0.042 A 2) equal to those of their parent atoms. Anisotropic temperature factors assigned to all non-H atoms in final cycles of refinement. Final R--0.068 and wR =0.050 using 2991 'observed' reflections for 289 refined parameters.~w (lFol-IFcl) 2 minimized with w = 1/a2(Fo) where e2(Fo) = cr~ + 0.0000541Fol 2 with a c from counting statistics. (A/tr)max=0-01. A final difference map showed residual fluctuations of-1.7 to 1.6eA -3 (especially close to the I atoms). Scattering factors fromInternational Tables for X-ray Crystallography (1974). SHELX (Sheldrick, 1976) used for structure determination and refinement, PLUTO (Motherwell & Clegg, 1976) for figures.Discussion. Final atom parameters are listed in Table 1, distances and angles in Table 2.* The structure is built up from [Cu(HIO6)2 ]5-, K +, Na + and crystal water. Two distorted IOs(OH) octahedra are joined to a central CuO 4 square by edge sharing (see Fig. 1 ..O(6) bond may be considered, however, as somewhat uncertain from the above discussion. All 26 H atoms are involved in hydrogen bonding. The observed H-atom positions confirm this conclusion although in some cases alternative hydrogen bonds may be proposed. Furthermore, all 12 crystal waters and seven of the 12 oxygen atoms in the anion are coordinated to alkali ions. The four Na ÷ ions are coordinated by six oxygens, and the K ÷ ion is coordinated by seven oxygens. The crystal packing, as viewed down a, is shown in Fig. 2.The stability, shape, hydrogen-bonding capability and charge of the [Cu(HIO6)2] 5-ion make it potentially useful for preparation of heavy-atom derivatives of protein structures. This work has been financially supported by the Swedish Natural Science Research Council (NFR). Acta Cryst. 16, A35. MALAPRADE, L. (1937). C. R. Acad. Sci. 204, 979-980. MALATESTA, L. (1941a). Gazz. Chim. Ital., 71,467-474. MALATESTA, L. (1941b

Retention of single crystals of two Co(ii) complexes during chemical reactions and rearrangement

“…The monomeric ionic cobalt(II) complexes [Co II (Green) via the elimination of hep-H ligand from 3 (Scheme 2). 29,30 However, no such transformation was observed with orange single crystals of [4]NO 3 .…”

“…S2a and S2b †). 29,30 The SCSC transformation of 3 to [5]SO 4 also caused a loss in size of the crystal by about 20% due to the removal of the hep-H ligand. Moreover, the attempt to remove water molecules in 3 by heat led to a loss in crystallinity.…”

Synthesis, Characterization, and Computational Study of Novel 2-Phenoxyethyl Xanthate Ligand and Complexes with some Transitions Metals

“…The crystal pattern of Fe(II), Ni(II) and Zn(II) complexes was found the orthorhombic as matched with the reference code (01-085-0152, 00-024-1838 & 00-026-0572) while the indexing complexes of Co(II) & Cu(II) using X'PertPro soft matched with reference code (01-078-1799 & 00-049-1861) are monoclinic as shown in (Table 6). The measured diffraction pattern of Mn(II) complex was well adjusted to the ICDD reference code 96-410-4900 which is a hexagonal pattern 14,15,16,17,18,19 as illustrated in the Table 3.…”

Structure of cobalt sulfate tetrahydrate

“…However, this is not fully true for the corresponding cobalt compounds, possibly owing to the limited stability of almost all these hydrates. The structure of the hexahydrate has been solved and refined by single-crystal X-ray methods (Zalkin, Ruben & Templeton, 1962;Elerman, 1988). Very recently, the structure of the heptahydrate has been reported (Kellersohn, Delaplane & Olovsson, 1991).…”