Solid State Lithium Cyanocobaltates with a High Capacity for Reversible Dioxygen Binding: Synthesis, Reactivity, and Structures

Structure and Properties of Tetracyanomanganate(II), [MnII(CN)4]2−, The First Paramagnetic Tetrahedral Cyanometalate Complex

“…[9] This suggests that the CN À ion is predominantly . [10] Taking the average Mn ± CN bond length of 2.16 and subtracting the radius of carbon (0.77 [11] ) gives a value of 1.39 , the same as reported for [Mn 0 (dien)(CO) 3 ]. This is reasonable, since the Mn II ± CN distance is 0.14 longer than the Zn II ± CN distance, which is consistent with the estimated difference (0.19 ) in covalent radii of Mn II and Zn II .…”

“…[3] The reaction of equimolar amounts of [PPN] À1 to lower energy, which suggests the lengthening of the CN bond upon coordination of its N atom to high-spin Mn II . Based on the 2q values and relative intensities, the powder pattern is assigned to the cubic P4 Å 3m space group with a 6.1229(5) (Figure 1).…”

A General Monte Carlo Approach to Structure Solution from Powder Diffraction Data: Application to Poly(ethylene oxide)3:LiN(SO3CF3)2

“…Another limitation of the previous MC procedure was that distances between atoms belonging to neighbouring asymmetric units were not tested for reasonableness, resulting not only in unjustified computational expense but also giving rise to false minima. The recent successful application of the MC method has also been reported by Ramprasad, Pez, Toby, Markley & Pearlstein (1995) for the structure solution of Li3[Co(CN)s]-2DMF. In this case the solution was found by random translations and rotations of three rigid bodies: two DMF molecules and one Co(CN)5 unit.…”

Relationship between the Structure and Properties of Pharmaceutical Crystals

“…Most direct-space approaches are stochastic in nature, and so it is recommended that calculation of the structure solution be repeated several times from different random starting populations. Possible methods that can be used to locate the global minimum within direct-space structure solution include Monte Carlo, 50,51) simulated annealing, 49, 52) genetic algorithm techniques, 53) and techniques employing a systematic search approach using a grid-based search with lattice energy calculations. 54) Besides determination of crystal structures from PXRD, simulated annealing can also be used for improved predictions in ab initio crystal structure determination.…”