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The crystal and molecular structures of four diimine adducts formed between R 2 SnCl 2  [R =  i Pr, Cy, CH 2 Ph; and R 2  = Me, Ph] and 1,10-phenanthroline have been determined at room temperature. The colorless crystals of R =  i Pr are monoclinic, space group  P 2 1 / c  with unit cell dimensions  a  = 8.261(2) Å,  b  = 15.125(3) Å,  c  = 15.804(2) Å,  β  = 104.82(1),  Z  = 4 and  D  x  = 1.586 Mg m −3 . The yellow crystals of R = Cy are monoclinic, space group  P 2 1 / n  with unit cell dimensions  a  = 10.474(1) Å,  b  = 16.167(2) Å,  c  = 14.341(3) Å,  β  = 101.46(1)°,  Z  = 4 and  D  x  = 1.496 Mg m −3 . Orange crystals of R = CH 2 Ph are monoclinic, space group  P 2 1 / n  with unit cell dimensions  a  = 10.356(3) Å,  b  = 17.540(2) Å,  c  = 13.817(9) Å,  β  = 105.93(5)°,  Z  = 4 and  D  x  = 1.519 Mg m −3 . The colorless crystals of R 2  = Me, Ph are monoclinic, space group  P 2 1 / n  with unit cell dimensions  a  = 9.118(2) Å,  b  = 11.023(2) Å,  c  = 18.712(2) Å,  β  = 93.03(1),  Z  = 4 and  D  x  = 1.634 Mg m −3 . The structures were solved by direct methods and each refined by a full-matrix least-squares procedure to final  R  = 0.045 using 2200 reflections for R = iPr; to  R  = 0.043 using 2644 reflections for R = Cy; to R = 0.045 using 2576 reflections for R = CH 2 Ph; and to final  R  = 0.036 for 2538 reflections for R 2  = Me, Ph. The solid state structures of R 2 SnCl 2 (phen) feature distorted octahedral tin atom geometries with a  trans  disposition of the R substituents. A systematic trend to longer Sn–Cl and Sn–N distances with decreasing Lewis acidity is found, however, with a relatively large spread of values which is often correlated in the case of Sn–Cl with C1…H interactions. The structures of R 2 SnCl 2 (phen) have also been investigated employing  ab initio  methods at the Hartree-Fock SCF level of theory so that a correlation may be made between the R 2 SnCl 2 (phen) structures in the presence and absence of crystal packing effects. The calculated structures are generally more symmetric suggesting that there is no inherent chemical reason for a lack of symmetry in the solid state. Further, generally there is an elongation of Sn-ligand distances in the gas phase structures. These two key observations point to the importance of crystal packing effects on molecular geometry as well on the derived interatomic parameters.

zeitschrift für kristallographie - crystalline materials

The crystal and molecular structures of R 2 SnCl 2 (1,10-phenanthroline), R =  i Pr, Cy, CH 2 Ph and R 2  = Me, Ph: a comparison between solid state and theoretical structures