Table S2. Bond lengths [Å] and angles [°] for the structure of α -[DEA][Cd 2 Cl 5 (H 2 O)]. Atoms Distance Atoms Angle Atoms Angle Cd(1)-Cl(3) 2.500(2) Cd(1)-Cl(1) 2.571(2) Cd(1)-Cl(4) 2.601(2) Cd(1)-Cl(5)#1 2.636(2) Cd(1)-Cl(2) 2.685(2) Cd(1)-Cl(5) 2.804(2) Cd(2)-Cl(1)#3 2.519(2) Cd(2)-Cl(4) 2.574(2) Cd(2)-Cl(2)#1 2.663(2) Cd(2)-Cl(5) 2.666(2) Cd(2)-Cl(2)#3 2.679(2) O(1)-Cd(2) 2.352(5) Cl(3)-Cd(1)-Cl(1) 97.29(6) Cl(3)-Cd(1)-Cl(4) 92.87(5) Cl(1)-Cd(1)-Cl(4) 98.83(6) Cl(3)-Cd(1)-Cl(5)#1 167.36(6) Cl(1)-Cd(1)-Cl(5)#1 95.19(6) Cl(4)-Cd(1)-Cl(5)#1 87.21(5) Cl(3)-Cd(1)-Cl(2) 94.68(5) Cl(1)-Cd(1)-Cl(2) 85.70(6) Cl(4)-Cd(1)-Cl(2) 170.64(5) Cl(5)#1-Cd(1)-Cl(2) 84.22(5) Cl(3)-Cd(1)-Cl(5) 87.55(5) Cl(1)-Cd(1)-Cl(5) 173.05(5) Cl(4)-Cd(1)-Cl(5) 85.87(5) Cl(5)#1-Cd(1)-Cl(5) 79.85(5) Cl(2)-Cd(1)-Cl(5) 88.93(5) Cd(2)#2-Cl(1)-Cd(1) 96.90(6) Cd(2)-O(1)-H(1) 101.0 Cd(2)-O(1)-H(2) 98.6 O(1)-Cd(2)-Cl(1)#3 99.78(1) O(1)-Cd(2)-Cl(4) 91.50(1)Cl( 1)#3-Cd(2)-Cl(4) 93.74( 6)Cl( 1)#3-Cd(2)-Cl(2)#1 96.53( 5)Cl( 4)-Cd(2)-Cl(2)#1 91.94( 5)O( 1)-Cd(2)-Cl( 5) 79.40( 1)Cl( 1)#3-Cd(2)-Cl( 5) 176.84( 6)Cl( 4)-Cd(2)-Cl( 5) 89.34( 6)Cl( 2)#1-Cd(2)-Cl( 5) 84.08( 5)Cl( 1)#3-Cd(2)-Cl(2)#3 86.86(6) Cl(4)-Cd(2)-Cl(2)#3 177.37(5) Cl(2)#1-Cd(2)-Cl(2)#3 85.45(5) Cl(5)-Cd(2)-Cl(2)#3 90.10(5) Cd(2)#1-Cl(2)-Cd(2)#2 94.55(5) Cd(2)#1-Cl(2)-Cd(1) 95.31(5) Cd(2)#2-Cl(2)-Cd(1) 90.51(5) Cd(2)-Cl(4)-Cd(1) 95.03(6) Cd(1)#1-Cl(5)-Cd(2) 96.40(5) Cd(1)#1-Cl(5)-Cd(1) 100.15(5) Cd(2)-Cl(5)-Cd(1) 88.47(5) Symmetry transformations used to generate equivalent atoms: #1 -x+1, -y+1, -z+1; #2 x, y-1, z; #3 x, y+1, zTable S4. Bond lengths [Å] and angles [°] for the structure of β -[DEA][Cd 2 Cl 5 (H 2 O)]. Atoms Distance Atoms Angle Atoms Angle Cd(1)-Cl(4)#1 2.544(1) Cd(1)-Cl(1) 2.581(1) Cd(1)-Cl(2) 2.629(1) Cd(1)-Cl(5)#1 2.675(1) Cd(1)-Cl(2)#2 2.686(1) Cd(1)-O(1) 2.298(4) Cd(2)-Cl(1) 2.589(1) Cd(2)-Cl(3) 2.514(1) Cd(2)-Cl(4) 2.591(2) Cd(2)-Cl(2) 2.676(1) Cd(2)-Cl(5)#3 2.682(1) Cd(2)-Cl(5) 2.687(1) O(1)-Cd(1)-Cl(4)#1 90.40(1) O(1)-Cd(1)-Cl(1) 98.19(1) Cl(4)#1-Cd(1)-Cl(1) 94.77(4) O(1)-Cd(1)-Cl(2) 90.01(1) Cl(4)#1-Cd(1)-Cl(2) 178.32(5) Cl(1)-Cd(1)-Cl(2) 86.78(4) O(1)-Cd(1)-Cl(5)#1 84.53(1)Cl( 4)#1-Cd(1)-Cl( 5)#1 89.37( 4)Cl( 1)-Cd(1)-Cl( 5)#1 175.01( 4)Cl( 4)#1-Cd(1)-Cl(2)#2 93.65( 4)Cl( 1)-Cd(1)-Cl(2)#2 93.84(4) Cl(2)-Cd(1)-Cl(2)#2 85.60(4) Cl(5)#1-Cd(1)-Cl(2)#2 83.11(4) Cd(1)-Cl(1)-Cd(2) 95.29(4) Cd(1)-O(1)-H(1) 113.9 Cd(1)-O(1)-H(2) 126.0 Cl(3)-Cd(2)-Cl(1) 100.88(4) Cl(3)-Cd(2)-Cl(4) 93.67(4) Cl(1)-Cd(2)-Cl(4) 93.65(4) Cl(3)-Cd(2)-Cl(2) 93.65(4) Cl(1)-Cd(2)-Cl(2) 85.65(4) Cl(4)-Cd(2)-Cl(2) 172.65(4) Cl(3)-Cd(2)-Cl(5)#3 170.09(4) Cl(1)-Cd(2)-Cl(5)#3 88.27(4) Cl(4)-Cd(2)-Cl(5)#3 89.50(4) Cl(2)-Cd(2)-Cl(5)#3 83.17(4) Cl(3)-Cd(2)-Cl(5) 88.55(4) Cl(1)-Cd(2)-Cl(5) 170.26(4) Cl(4)-Cd(2)-Cl(5) 88.14(4) Cl(2)-Cd(2)-Cl(5) 91.36(4) Cl(5)#3-Cd(2)-Cl(5) 82.17(4) Cd(1)-Cl(2)-Cd(2) 92.14(4) Cd(1)-Cl(2)-Cd(1)#2 94.40(4) Cd(2)-Cl(2)-Cd(1)#2 96.72(4) Cd(1)#4-Cl(4)-Cd(2) 93.31(4) Cd(1)#4-Cl(5)-Cd(2)#3 96.83(4) Cd(1)#4-Cl(5)-Cd(2) 88.29(4) Cd(2)#3-Cl(5)-Cd(2) 97.83(4) Symmetry transformations used...

No abstract

The reaction of the N-methylethylenediammonium dication (MEDA 2+ ) with cadmium halides in acid solutions leads to the formation of the compounds (MEDA‚H 2 O) 2 Cd 4 Cl 12 ‚2H 2 O and (MEDA‚H 2 O)Cd 3 Br 8 ‚xH 2 O. Crystal structure determinations were carried out on both salts, and retro-crystal engineering analyses were made on the structures. The inorganic framework in both structures contain networks of edge-shared octahedra. The chloride complex has the appearance of slices cut from the hexagonal CdCl 2 lattice by the MEDA 2+ dications. The dications sheath the ribbons with one set of cations lying on the faces of the ribbons and with the second set capping the edges. N-H‚‚‚Cl, O-H‚‚‚Cl, N-H‚‚‚O as well as C-H‚‚‚Cl hydrogen bonds provide three-dimensional stability to the lattice. The bromide salt contains a microporous, stepped layer structure. This structure is derived from the parent hexagonal CdBr 2 lattice by dimensional reduction to serrated (Cd 3 Br 9 3-) ∞ ribbons of edge-shared CdBr 6 octahedra. Recombination via formation of edge-shared linkages between these ribbons leads to the development of a stepped layer structure. These layers are perforated due to the excision of Cd 2 Br 2 2+ units at the step-edges in the layers. The MEDA 2+ dications sit above and below these holes, providing charge compensation for the excised fragments. Thermal analyses of both compounds show the loss of water molecules in the temperature range of 80-120 °C with subsequent decomposition of the organic cations occurring above 300°C. Structural phase transitions were observed near 230 °C in both compounds.

The structures of three crystalline saltss [C 60 Ishave been determined. Each packs in a bilayered arrangement such that the cationic heads of the fullerene units and the corresponding anions form distinct polar regions, whereas the fullerene cage and the solvate molecules (carbon disulfide or ethyl iodide) are located in distinct hydrophobic regions.