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Bichler B, Holzhacker C, Glatz M, et al. Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:524-34doi: 10.1107/S2052520615015097.
Bichler, B., Holzhacker, C., Glatz, M., Stöger, B., & Kirchner, K. (2015). Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71524-34. https://doi.org/10.1107/S2052520615015097
Bichler, Bernhard, et al. "Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 524-34. doi: https://doi.org/10.1107/S2052520615015097
Bichler B, Holzhacker C, Glatz M, Stöger B, Kirchner K. Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:524-34. doi: 10.1107/S2052520615015097. Epub 2015 Sep 19. PMID: 26428402.
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Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:524-34. doi: 10.1107/S2052520615015097. Epub 2015 Sep 19.

Twinning of three Fe-PNP pincer complexes interpreted according to order-disorder (OD) theory.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Bernhard Bichler, Christian Holzhacker, Mathias Glatz, Berthold Stöger, Karl Kirchner

Affiliations

  1. Institute of Applied Synthetic Chemistry, Getreidemarkt 9/163, 1060 Vienna, Austria.
  2. Institute of Chemical Technologies and Analytics, Division of Structural Chemistry, Getreidemarkt 9/164-SC, 1060 Vienna, Austria.

PMID: 26428402 DOI: 10.1107/S2052520615015097

Abstract

The systematic twinning of three 2,6-diaminopyridine-based Fe-PNP complexes is interpreted using order-disorder (OD) theory. The monoclinic [Fe(0)(PNP(Et)-(i)Pr)(CO)2] [P112(1)/b, Z' = 4] possesses pseudo-orthorhombic metrics and crystallizes as a reflection twin by pseudo-merohedry with the twin plane (100). The structure is made up of layers with idealized p2(1)a(b) symmetry. The a glide planes of adjacent layers do not overlap, leading to OD polytypism. trans-[Fe(II)(PNP-Et)Br2(CO)] [P2(1)/n, Z' = 1] is systematically twinned via twofold rotation about [001]. It is made up of OD layers with idealized p2(1)2(1)(2) symmetry. OD polytypism is caused by the twofold rotation axes of adjacent layers which do not overlap. [Fe(II)(κ(2)P,N-PNP-(i)Pr,TAD)Cl2]·THF [P1, Z^{\prime} = 2] is systematically twinned via a twofold rotation about [010]. It is made up of layers with idealized p121(1) symmetry. OD polytypism is caused by screw rotations relating adjacent layers with an intrinsic translation along a fourth of a primitive lattice vector. In all three structures the twin individuals are a polytype with a maximum degree of order (MDO) and at the twin interface is located a fragment of the second MDO polytype.

Keywords: order–disorder polytypism; pincer complexes; twinning

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