Conformational Polymorphism of Ni(NCS)2 (P(CH2CH2CN)3)2: A Crystallographic Study of Three Polymorphs.

Abstract

Three conformational polymorphs of Ni(NCS)2(P(CH2CH2CN)3)2 have been synthesized and their crystal structures determined by single-crystal X-ray diffraction techniques. All three crystallize in space group P21/c: cell constants for polymorph 1, a = 13.44(2) A, b = 9.04(1) A, c = 24.45(2) A, and beta = 115.4(1) degrees; polymorph 2, a = 16.153(5) A, b = 12.393(4) A, c = 13.852(4) A, and beta = 107.89(4) degrees; polymorph 3, a = 11.032(3) A, b = 10.335(3) A, c = 11.801(4) A, and beta = 107.21(5) degrees. Full matrix least-squares refinement of positional and thermal parameters led to R = 0.205, R sub W = 0.224; R = 0.070, R sub W =0.107; and R = 0.038, R sub W =0.045 for polymorphs 1, 2, and 3, respectively, with 519, 2499 and 1852 reflections (F greater than 3.92 sigma(F)). All three complexes have the expected square-planar geometry. However, polymorphs 2 and 3 have distinct bonding and packing environments, while the packing and non-bonded interactions of polymorph 1 display features common to both.

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Document Details

Document Type
Technical Report
Publication Date
Aug 11, 1981
Accession Number
ADA103186

Entities

People

  • Bruce M. Foxman
  • Harry Mazurek

Organizations

  • Brandeis University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Chemical Synthesis
  • Chemistry
  • Crystal Structure
  • Energy
  • Geometry
  • High Temperature
  • Inorganic Chemistry
  • Massachusetts
  • Materials
  • Military Research
  • Molecular Structure
  • Phase Transformations
  • Plastic Explosives
  • Transition Temperature
  • Transitions
  • United States
  • X-Ray Diffraction

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  • Chemistry

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  • Analytical Mechanics
  • Organic Chemistry
  • Polymer Science and Technology

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