Crouse, Karen A.

Mohamed, Ibrahim Mohamed Tahir

Tan, Sang Loon *

Sunway Institutional Repository

Sang-Loon Tana, Mohamed Ibrahim Mohamed Tahirb and Karen A. Crouseba Research Centre for Crystalline Materials, Faculty of Science and Technology, Sunway University, Bandar Sunway, 47500 Selangor, Malaysiab Department of Chemistry, Universiti Putra Malaysia, 43400 UPM, Serdang, Selangor, MalaysiaCodeChiral CentreZTotal ElatticeCell VolumeDensity Molecular VolumeArea K.P.I.Relative Composition of ContactsH···H S···H N···H Other(kJ mol-1) (Åm3) (g cm-1) (Å3) (Å2) (%) (%) (%) (%) (%)L1A 1R,4R 8 -118.4 2715.42 1.254 332.84 296.24 67.1 57.2 21.0 5.8 3.0L1B 1S,4S 8 -115.8 2720.00 1.252 333.41 296.47 67.1 58.5 21.3 5.9 3.0L2A 1R,4S 3 -130.6 1031.22 1.306 337.10 303.64 67.2 55.3 22.0 7.1 15.7L2B 1S,4R 2 -124.7 689.14 1.303 337.73 303.93 67.2 53.8 23.4 7.7 15.0M1A 1R,4R 2 -205.6 1391.69 1.359 686.88 509.40 65.9 61.9 25.6 4.9 3.4M1B 1S,4S 2 -201.0 1395.81 1.355 688.89 510.06 65.9 61.9 25.4 4.9 3.5M2A 1R,4R 4 -278.6 2825.73 1.354 697.57 506.42 66.2 56.8 27.5 4.6 3.1M2B 1S,4S 4 -273.0 2824.40 1.355 697.23 506.57 66.3 56.7 27.6 4.6 3.1M3A 1R,4S 4 -255.4 2914.19 1.362 719.28 515.49 64.3 58.7 28.6 3.9 8.8M3B 1S,4R 4 -253.3 2898.35 1.369 715.35 513.36 64.3 58.3 28.6 4.1 9.0M4A 1R,4S 4 -342.9 2815.47 1.425 694.92 520.38 67.3 57.8 26.4 3.7 12.0M4B 1S,4R 4 -346.2 2814.19 1.426 694.59 520.57 67.3 57.8 26.5 3.7 12.1L1A (SMRCM)Orthorhombic P 21 21 21R = 0.05L1B (SMSCM)Orthorhombic P 21 21 21R = 0.04L2A (SMRCQ)Triclinic P 1R = 0.03L2B (SMSCQ)Monoclinic P 1 21 1R = 0.03M1A [Δ-Ni(κ2N,S-SMRCM)2]Monoclinic C 1 2 1R = 0.03M1B [Λ-Ni(κ2N,S-SMSCM)2]Monoclinic C 1 2 1R = 0.04M2A [Δ-Zn(κ2N,S-SMRCM)2]Monoclinic P 1 21 1R = 0.04M2B [Λ-Zn(κ2N,S-SMSCM)2]Monoclinic P 1 21 1R = 0.04M3A [Δ-Ni(κ3N,O,S-SMRCQ)2]Tetragonal P 1 43 1R = 0.06M3B [Λ-Ni(κ3N,O,S-SMSCQ)2]Tetragonal P 41 21 2R = 0.03M4A [Λ-Zn(κ2N,S-SMRCQ)2]Orthorhombic P 21 21 21R = 0.05M4B [Δ-Zn(κ2N,S-SMSCQ)2]Orthorhombic P 21 21 21R = 0.04Correlation Diagram between Structure Packing and Several Physical Properties for the LigandsCorrelation Diagram between Structure Packing and Several Physical Properties for the Metal ComplexesThis project wasfunded by theMinistry of HigherEducation Malaysiaunder FRGS 5524423.Understanding of packing behaviour may help in successful crystal structure prediction! For ligands, their crystal packing is found to bedetermined by the relative composition ofcontacts, density as well as number ofstereogenic centre. The Elattice for crystal systemis in the order of orthorhombic < monoclinic <triclinic. For metal complexes, the crystal packing isinfluenced by the relative composition of closecontacts and density. The Elattice for crystalsystem is in the order of monoclinic <tetragonal < orthorhombic. Overall, it is observed that the relativecomposition of close contacts and crystaldensity are the most influential factors indetermining the packing of a crystal system.Greater cell density and relative compositionof close contacts generally lead to greaterlattice energy.What factors determine crystal packing?

Of structural diversity and crystal packing: A case study.

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