<i>PARST</i>95 – an update to <i>PARST</i>: a system of Fortran routines for calculating molecular structure parameters from the results of crystal structure analyses

Azide complexes [M(RN 3 )(CO) 3 P 2 ]BPh 4 1-3 [M = Mn, Re; R = C 6 H 5 CH 2 , 4-CH 3 C 6 H 4 CH 2 , C 6 H 5 , 4-CH 3 C 6 H 4 , C 5 H 9 ; P = PPh(OEt) 2 , PPh 2 (OEt)] were prepared by allowing tricarbonyl MH(CO) 3 P 2 hydride complexes to react first with Brønsted acid (HBF 4 , CF 3 SO 3 H) and then with organic azide in the dark. In sunlight the reaction yielded tetraazabutadiene [M(g 2 -1,4-R 2 N 4 )(CO) 2 P 2 ]BPh 4 4-6 complexes or, with benzyl azide, imine [M{g 1 -NH=C(H)Ar}(CO) 3 P 2 ]BPh 4 7 (Ar = C 6 H 5 , 4-CH 3 C 6 H 4 ) derivatives. Tetraazabutadiene [M(g 2 -1,4-R 2 N 4 )(CO) 2 P 2 ]BPh 4 complexes were also prepared by reacting dicarbonyl MH(CO) 2 P 3 species first with Brønsted acid and then with an excess of organic azide. Complexes were characterised spectroscopically (IR, 1 H, 31 P, 13 C, 15 N NMR data) and by the X-ray crystal structure determination of complex [Re{g 2 -1,4-(C 6 H 5 CH 2 ) 2 N 4 }(CO) 2 {PPh(OEt) 2 } 2 ]BPh 4 (5a). Strong evidence for coordination of the organic azide was obtained from the 15 N NMR spectra of labelled [M(C 6 H 5 CH 2 15 NN 15 N)(CO) 3 P 2 ]BPh 4 derivatives.

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“…Anisotropic displacement parameters were refined for all non-hydrogen atoms. Molecular geometry has been analysed with PARST97, 30 …”

Section: Synthesis Of Complexesmentioning

confidence: 99%

Reactions of manganese and rhenium complexes with organic azides: preparation of tetraazabutadiene derivatives

et al. 2007

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“…The molecular geometry was calculated by PARST [22] and Platon [23]. Selected bond distances and Table 2.…”

Section: Synthesis and Crystallizationmentioning

confidence: 99%

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

et al. 2014

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X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I4 1 /a (I) to P4 3 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecules in both polymorphs. The N-oxide oxygen atom acts as a formally negatively charged hydrogen bonding acceptor in intramolecular hydrogen bond of N-H…O -type. The combined crystallographic and theoretical DFT methods demonstrate that the observed intramolecular N-oxide N-H…O hydrogen bond should be classified as a very strong charge-assisted and closed-shell non-covalent interaction.

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“…All calculations were performed using SHELXL-97 [30] and PARST [31] implemented in the WINGX [32] system of programs. The crystal data are given in Table 1S.…”

Section: Crystal Structure Determinationsmentioning

confidence: 99%

Synthesis and characterization of palladacyclopentadiene complexes with N-heterocyclic carbene ligands

Canovese

Santo

Scattolin

et al. 2015

Journal of Organometallic Chemistry

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a b s t r a c tNew palladacyclopentadiene compounds containing different chelate NHC-thioether and NHC-pyridine ligands have been prepared by transfer of the functionalized carbenes from the respective silver complexes to the polymeric precursors [PdCeCOOR) 4 ] n (R ¼ Me, t-Bu). Their dynamic behaviour in solution was discussed and the solid-structure of 2c was determined by X-ray crystallography.The treatment of [Pd(CeCOOCH 3 ) 4 ] n with two equivalents of the carbene silver complexes led to the (NHC) 2 Pd(C 4 eCOOCH 3 ) 4 derivatives (3cei), a new class of compounds with only PdeC bonds. A serious limitation to this synthetic procedure is an excessive steric crowding around the metal centre.The complexes 3 are present in solution as a mixture of two atropoisomers, due to restricted rotation around the CarbeneePd bond. The kinetics of equilibration between the two configurational isomers was studied for complex 3c, which was also structurally defined by X-ray crystallography (anti isomer).Finally a synthetic protocol was set up for the synthesis of mixed NHC-Phosphine and NHC-Isocyanide palladacyclopentadiene complexes. In this procedure the order of addition of the reactants is of great importance.

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PARST95 – an update to PARST: a system of Fortran routines for calculating molecular structure parameters from the results of crystal structure analyses

Cited by 3,256 publications

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Reactions of manganese and rhenium complexes with organic azides: preparation of tetraazabutadiene derivatives

Reactions of manganese and rhenium complexes with organic azides: preparation of tetraazabutadiene derivatives

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

Synthesis and characterization of palladacyclopentadiene complexes with N-heterocyclic carbene ligands

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