Skeleton simplification of the crystal structure of ACUCIK, (5-[2-(3-pyridyl)ethenyl)thiophene-2-carboxylato)2Zn. 


Algorithm: (1) Open the database skeleton and compute the adjacency matrices for the crystal structure (default parameters for AutoCN) (2) Run IsoCryst for the ACUCIK record and be sure that there are 4-, 5-, and 6-rings in the structure. (3) Run ADS in the simplification mode, Simplification Method = Skeleton, Cluster Rings <= 4. See Appendix 2 for details. (4) In the generated database skeleton_c run IsoCryst and be sure that all 4-rings have been transformed to the net edges (C5-Zn1). 63 (5) Go back to the database skeleton and repeat simplification steps with Cluster Rings <=5 and 6. Pay attention to successive simplification of the coordination network. What is the dimensionality of this network? Is there entanglement in this structure? Exercise: simplify the other structures from the database skeleton. Determine the dimensionality of the simplified networks and check them for entanglement? Answer: Structure of ARIBOS consists of 3 interpenetrated frameworks, which contains 5-rings ({Cd2CO2}, if bonds Cd-Cd are taken into account (or 8-rings {Cd2(CO2)2}, if they are not) and 6-rings (benzenerings). Structure of ACOVEU is a framework, which contains only one type of 5-rings {CoC2O2}. Structure of GIMGIT consists of corrugated polycatenated layers, which contains 4-rings {ZnCO2} (if long bonds Zn1-O4 are taken into account), 5-rings {C3N2}, and 6-rings {C6}.

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