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Crystal Growth and Design
Volumn 7, Issue 2, 2007, Pages 191-195
Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(=S)-NH2, induced by N-H⋯S and C-H⋯S interactions
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EID: 33847250892     PISSN: 15287483     EISSN: None     Source Type: Journal    
DOI: 10.1021/cg060497+     Document Type: Article
Times cited : (44)
References (59)
  • 34
    • 33847327633 scopus 로고    scopus 로고
    • w[F] = 2.29%, GOF = 0.98. More details about crystallographic parameters, data collection, and reduction can be found in the Supporting information, Table SI.
    • w[F] = 2.29%, GOF = 0.98. More details about crystallographic parameters, data collection, and reduction can be found in the Supporting information, Table SI.
  • 36
    • 33847266513 scopus 로고    scopus 로고
    • To obtain the model electron density, we used the multipole pseudoatom model of Hansen and Coppens. The refinement was first carried out with the program Molly;10a according to the residual density maps, the refined model successfully described the electron density of SalTSC. Maximum contours in the residual maps in the vicinity of SI were within 0.05 e Å-3 (see the Supporting Information for the residual density maps (Figure S7) and the quantitative information concerning the residual electron density in the vicinity of the S atom, It is known, however, that the Molly program10a does not allow the introduction of the separate κ′ parameters for the different, values. Thus, to eliminate any possibility of the inadequate modeling of the electron density of the S atom, we also carried out the multipole refinement using the XDLSM module incorporated in the XD software package10b. Here, the individual κ′ parameters
    • 10b. Here, the individual κ′ parameters were introduced for each of the S multipolar functions. Both refinements resulted in almost identical statistics and very similar residual density. The agreement of the positional, thermal, and multipole parameters were within the standard deviations. Similar results were found for the monopole charges. Because in the case of the XD refinement the slightly higher residuals in the vicinity of S were observed, the final results presented in this paper correspond to the multipole refinement obtained by Molly. The complete results for both refinements are given in the Supporting Information, Tables S2-S6.
  • 38
    • 33847255143 scopus 로고    scopus 로고
    • Koritsanszky, T. S.; Howard, S.; Macchi, P.; Gatti, C.; Farrugia, L. J.; Mallinson, P. R.; Volkov, A.; Su, Z.; Richter, T.; Hansen, N. K. XD, A Computer Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data; Free University of Berlin; University of Wales, Cardiff, U.K.; Universitá di Milano, U.K.; CNR-ISTM, Milano, U.K.; University of Glasgow, U.K.; State University of New York, Buffalo, NY; University of Nancy, France, 2003.
    • (b) Koritsanszky, T. S.; Howard, S.; Macchi, P.; Gatti, C.; Farrugia, L. J.; Mallinson, P. R.; Volkov, A.; Su, Z.; Richter, T.; Hansen, N. K. XD, A Computer Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data; Free University of Berlin; University of Wales, Cardiff, U.K.; Universitá di Milano, U.K.; CNR-ISTM, Milano, U.K.; University of Glasgow, U.K.; State University of New York, Buffalo, NY; University of Nancy, France, 2003.
  • 41
    • 33847334524 scopus 로고    scopus 로고
    • 10b (for the XD results). According to both analyses, the bond critical points for each of the six D-H⋯ S interaction have been located. The obtained sets of the topological parameters agree within the standard deviations (see Table S6 in the Supporting Information). Figure S3 in the Supporting Information depicts the laplacians of the electron density and the position of the BCP in each of the six interactions.
    • 10b (for the XD results). According to both analyses, the bond critical points for each of the six D-H⋯ S interaction have been located. The obtained sets of the topological parameters agree within the standard deviations (see Table S6 in the Supporting Information). Figure S3 in the Supporting Information depicts the laplacians of the electron density and the position of the BCP in each of the six interactions.
  • 42
    • 33847264636 scopus 로고    scopus 로고
    • The deformation density is given as a difference between the total observed electron density and the spherical atom model density. For more detailes, see ref 5 and references therein
    • The deformation density is given as a difference between the total observed electron density and the spherical atom model density. For more detailes, see ref 5 and references therein.
  • 46
    • 0034355284 scopus 로고    scopus 로고
    • An Interactive Molecular Graphics Tool
    • Portmann, S.; Luthi, H. P. MOLEKEL: An Interactive Molecular Graphics Tool. Chimia 2000, 54, 766-770.
    • (2000) Chimia , vol.54 , pp. 766-770
    • Portmann, S.1    Luthi, H.2    MOLEKEL, P.3
  • 53
    • 33847294927 scopus 로고    scopus 로고
    • Germani, N. E. POTNUC (locally written program for the determination of the electrostatic potential at nuclear sites on the basis of the experimentally determined charge density data).
    • Germani, N. E. POTNUC (locally written program for the determination of the electrostatic potential at nuclear sites on the basis of the experimentally determined charge density data).

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