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Analysis of interpenetration of valence-bonded networks in QOZDOY, [Zn(μ2-L)2]·G (L = 3-(4-pyridyl)propenoato-O), G = trans-2-butene)
Algorithm:
1. Open the database entangle, right-click on the title of the list and choose Ref. Code to show Reference Codes in the list.
Click on the Ref. Code title to order the records by Reference Codes. The type of ordering is indicated as R in the status line.
Choose the record QOZDOY and compute the adjacency matrix with default AutoCN parameters.
2. Simplify the structure taking metal atoms as central. For this purpose, after running ADS with Save Simplified Net option checked and Simplification Method = Standard, scroll the Choose Central Atoms window to find all the metals and select them with the Insert key (for QOZDOY is only Zn(1)), OR click Element button and click Me button in the Periodic Table window.
You will get a net where bridge (CN=2) 3-(4-pyridyl)propenoato ligands and solvate (CN=0) trans-2-butene molecules are designated as Sc and Ti, respectively.
3. Simplify the net more by removing zero-coordinated Ti nodes and contracting bridge Sc nodes.
4. Open one more ADS window and check Classification flag. Run ADS and select all atoms as central. You will get the following output:
ToposPro informs you that the structure is three-periodic, and there are four (Z=4) interpenetrating nets in the array. The nets are all symmetry-equivalent and related both by translations [001] and by inversion. So Zt = 2 and Zn = 2; Z= Zt ⋅ Zn and the interpenetration belongs to a rare Class IIIa. For the nomenclature of interpenetration parameters see Baburin I.A., Blatov V.A. Carlucci L., Ciani G. & Proserpio D. M. (2005). J. Solid State Chem. 178, 2452-2474 and Appendix 7. All the interpenetrating nets have the topology of diamond (dia) net. Remember that you may construct Hopf ring net to strictly determine the method of catenation (see Appendix 2 and Module 4).
5. Close the ADS window and use IsoCryst to draw the interpenetrating array of nets.
Algorithm:
1. Open the database entangle, right-click on the title of the list and choose Ref. Code to show Reference Codes in the list.
Click on the Ref. Code title to order the records by Reference Codes. The type of ordering is indicated as R in the status line.
Choose the record QOZDOY and compute the adjacency matrix with default AutoCN parameters.
2. Simplify the structure taking metal atoms as central. For this purpose, after running ADS with Save Simplified Net option checked and Simplification Method = Standard, scroll the Choose Central Atoms window to find all the metals and select them with the Insert key (for QOZDOY is only Zn(1)), OR click Element button and click Me button in the Periodic Table window.
You will get a net where bridge (CN=2) 3-(4-pyridyl)propenoato ligands and solvate (CN=0) trans-2-butene molecules are designated as Sc and Ti, respectively.
3. Simplify the net more by removing zero-coordinated Ti nodes and contracting bridge Sc nodes.
4. Open one more ADS window and check Classification flag. Run ADS and select all atoms as central. You will get the following output:
ToposPro informs you that the structure is three-periodic, and there are four (Z=4) interpenetrating nets in the array. The nets are all symmetry-equivalent and related both by translations [001] and by inversion. So Zt = 2 and Zn = 2; Z= Zt ⋅ Zn and the interpenetration belongs to a rare Class IIIa. For the nomenclature of interpenetration parameters see Baburin I.A., Blatov V.A. Carlucci L., Ciani G. & Proserpio D. M. (2005). J. Solid State Chem. 178, 2452-2474 and Appendix 7. All the interpenetrating nets have the topology of diamond (dia) net. Remember that you may construct Hopf ring net to strictly determine the method of catenation (see Appendix 2 and Module 4).
5. Close the ADS window and use IsoCryst to draw the interpenetrating array of nets.
