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A set of terms, definitions, and recommendations is provided for use in the classification of coordination polymers, networks, and metal–organic frameworks (MOFs). A hierarchical terminology is recommended in which the most general term is coordination polymer. Coordination networks are a subset of coordination polymers and MOFs a further subset of coordination networks. One of the criteria an MOF needs to fulfill is that it contains potential voids, but no physical measurements of porosity or other properties are demanded per se. The use of topology and topology descriptors to enhance the description of crystal structures of MOFs and 3D-coordination polymers is furthermore strongly recommended.

Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

Catalytic drugs based on target-selective artificial proteases have been proposed as a new paradigm in drug design. Peptide-cleavage agents selective for pathogenic proteins of Alzheimer’s disease, type 2 diabetes mellitus or Parkinson’s disease have been prepared using the Co(III) aqua complex (Co(III)cyclen) of 1,4,7,10-tetraazacyclododecane as the catalytic center. In the present study, the Co(III) aqua complex (Co(III)oxacyclen) of 1-oxa-4,7,10-triazacyclododecane was examined in search of an improved catalytic center for peptide-cleavage agents. An X-ray crystallographic study of [Co(oxacyclen)(CO3)](ClO4), titration of Co(III)oxacyclen, and kinetic studies on the cleavage of albumin, γ-globulin, lysozyme, and myoglobin by Co(III)oxacyclen were carried out. Considerably higher proteolytic activity was observed for Co(III)oxacyclen in comparison with Co(III)cyclen, indicating that better target-selective artificial metalloproteases would be obtained using Co(III)oxacyclen as the catalytic center. The improved proteolytic activity was attributed to either steric effects or the increased Lewis acidity of the Co(III) center. The kinetic data also predicted that side effects due to the cleavage of nontarget proteins by a catalytic drug based on Co(III)oxacyclen would be insignificant.

Inclusion studies for metal-organic open-frameworks, [Ni(C10H24N4)(H2O)2]3[BTC]2·24H2O (1) and [Ni(C10H26N6)]3 [BTC]2·18H2O(2) (BTC3- = 1,3,5-benzenetricarboxylate) with various organic andinorganic guest molecules have been carried out. 1 is the previously reportedmolecular floral lace with 1-D channels, where positively charged macrocyclic layersand negatively charged BTC3- layers are alternately packed by hydrogen bondinginteractions. 2 is assembled in this study from nickel(II) hexaazamacrocyclic complexcontaining methyl pendant arms and BTC3-. The X-ray structure of 2 shows thatthe nickel(II) complex and BTC3- form a 2-D coordination polymer. The XRPD patternsof 2 indicate that framework of 2 is slightly deformed upon removal of waterguest molecules but restored upon rebinding of water. The host solid 1 binds MeOHin toluene, and 1,3,5-trihydroxybenzene (THB) and 4-hydroxyacetophenone (HAP) in EtOH/toluene (v/v = 1/4) solutions. The binding constants (Kf) of 1 forMeOH, THB, and HAP are 66.4 M-1, 259 M-1, and 13.9 M-1,respectively. In the range of high concentration of the guest, however, the host showsvarious binding curves depending upon the types of guest. It binds PhOH in toluene,showing a sigmoid curve. It also binds transition metal complexes such as[Cu(NH3)4](ClO4)2, [Cu(ethylenediamine)2](ClO4)2,[Cu(histamine)2](ClO4)2, and[Cu(N,N'-bis(3-aminopropyl)ethylenediamine)](ClO4)2 in MeCN, with Kf values of 645 M-1, 9.52 M-1, 37.2 M-1, and 6.00 M-1,respectively. The host solid 2 binds selectively PhOH over PhCl and PhBr, showing that hydrogen bonding interaction between the host and guest plays an important role in the selectivity.