Scattering factors computed from relativistic Dirac–Slater wave functions

Cromer, D. T.; Waber, J.T.

doi:10.1107/s0365110x6500018x

Cited by 2,497 publications

(1,172 citation statements)

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“…Commonly used solvents are molecules containing low-Z atoms such as C, O, N and H. For these atoms, the X-ray atomic scattering factors are functions that go rapidly to zero at high q values [218,219]. Conversely, high-Z atoms such as Pt (Z = 78) or Ir (Z = 77) are able to contribute to the overall scattering up to much higher q values.…”

Section: Tr-xssmentioning

confidence: 99%

Synchrotron ultrafast techniques for photoactive transition metal complexes

Borfecchia

Garino

Salassa

et al. 2013

Phil. Trans. R. Soc. A.

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In the last decade, the use of time-resolved X-ray techniques has revealed the structure of lightgenerated transient species for a wide range of samples, from small organic molecules to proteins. Time resolutions of the order of 100 ps are typically reached, allowing one to monitor thermally equilibrated excited states and capture their structure as a function of time. This review aims at providing a general overview of the application of timeresolved X-ray solution scattering (TR-XSS) and time-resolved X-ray absorption spectroscopy (TR-XAS), the two techniques prevalently employed in the investigation of light-triggered structural changes of transition metal complexes. In particular, we herein describe the fundamental physical principles for static XSS and XAS and illustrate the theory of timeresolved XSS and XAS together with data acquisition and analysis strategies. Selected pioneering examples of photoactive transition metal complexes studied by TR-XSS and TR-XAS are discussed in depth.

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Section: Tr-xssmentioning

confidence: 99%

Synchrotron ultrafast techniques for photoactive transition metal complexes

Borfecchia

Garino

Salassa

et al. 2013

Phil. Trans. R. Soc. A.

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“…1,5H20 En fin d'affinement (agitation thermique isotrope pour les atomes O, anisotrope pour les autres atomes) nous avons introduit un sch6ma de pond~ration en sin0/2 (s), &abli ~t partir du programme NANO VA de Hamilton (non publi6), w = (-23,4s + 14,5) -2 pour s < 0,36, w = (-17,9s + 12,5) -2 pour 0,36 < s < 0,45 et w=0,05 pour s> 0,45, facteurs de diffusion (Cromer & Waber, 1965), dispersion anomale de Cd, Ca et C1 (Cromer, 1965). Malgrb sa lenteur, la convergence des param~tres atomiques est assurbe; les facteurs d'accord ont pour valeurs finales R = 0,053, wR = 0,059 (S = 1,02) pour l'ensemble des r~flexions (4772) Quelques pics r6siduels sont au niveau des sites Cd des doubles chaines octa+dres.…”

Section: Affinementsunclassified

Structure du dodecachlorure de pentacadmium et de calcium 11,5-hydraté, [Ca(H₂O)₈][Cd₅Cl₁₂(H₂O)₂]_∞.1,5H₂O. Désordres planaires (100) – modulation [100]

Leligny¹,

Monier²

1989

Acta Crystallogr Sect B

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117 binaire (2~) intervient aussi bien localement qu'h travers tout l'6difice (avec une qualit6 moindre) pour tousles atomes Cd, CI et O; elle est d&ruite pour les atomes Ca qui ne se trouvent pas dans le voisinage imm6diat de raxe 0y de r6f6rence.Ces propri&~s pourraient expliquer l'existence d'une macle r~p6tbe au sein des cristaux de ~04. L'anomalie, observ6e lors des affinements, peut s'interpr6ter dans le cadre de cette macle r6p6t6e (nombreux individus): en effet, les r~flexions k = 2n+ 1, et elles seules, sont affaiblies dans ce cas par rapport aux r~flexions homologues qui proviendraient d'un cristal de r6f~rence constitu6 de deux individus ayant le m~me volume et le m~me taux de macle ~ que le cristal 6tudi6; le compl6ment d'intensit6 est alors restitu6 sous la forme de tra~n6es diffuses [100], qui sont effectivement observ6es sur les diagrammes; au sein du cristal, le d~sordre caus6 par la macle r6p6t6e correspond ~ un d6sordre des plans structuraux (100) AbstractCdsCaCll2.11 "5H20 , M r = 1234.5, P1, a --11.086 (2), b=7.6783(8), c=9.3783(7)A, a=89.96(1), fl= 111.32(1), y=100.00 (1)

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“…Scattering factors from Cromer & Waber (1965) for C and O atoms and from Stewart, Davidson & Simpson (1965) for H atoms. Intensities corrected for Lorentz-polarization effects.…”

Section: Introductionmentioning

confidence: 99%

Real-space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C₂₈H₃₈O₁₉

Pérez

Vergelati

Tran

1985

Acta Crystallogr Sect B

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The elucidation of a crystal structure on the basis of complete minimization of intramolecular and intermolecular energy of packing has been applied to laminarabiose octaacetate. [Crystal data: Mr = 678.6, orthorhombic, P212~21, a = 10.379 (2), b = 22.943 (7), c=14.599 (4) A, Z=4, V=3476.4~ 3, Din= has been found for the molecule, the minimization procedure allows one to handle a reasonable number of parameters and yet yields only a few possible structural models. At this stage, the best packing models have to be checked against X-ray structure amplitudes.

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Scattering factors computed from relativistic Dirac–Slater wave functions

Cited by 2,497 publications

References 4 publications

Synchrotron ultrafast techniques for photoactive transition metal complexes

Synchrotron ultrafast techniques for photoactive transition metal complexes

Structure du dodecachlorure de pentacadmium et de calcium 11,5-hydraté, [Ca(H₂O)₈][Cd₅Cl₁₂(H₂O)₂]_∞.1,5H₂O. Désordres planaires (100) – modulation [100]

Real-space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C₂₈H₃₈O₁₉

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Scattering factors computed from relativistic Dirac–Slater wave functions

Cited by 2,497 publications

References 4 publications

Synchrotron ultrafast techniques for photoactive transition metal complexes

Synchrotron ultrafast techniques for photoactive transition metal complexes

Structure du dodecachlorure de pentacadmium et de calcium 11,5-hydraté, [Ca(H2O)8][Cd5Cl12(H2O)2]∞.1,5H2O. Désordres planaires (100) – modulation [100]

Real-space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C28H38O19

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Structure du dodecachlorure de pentacadmium et de calcium 11,5-hydraté, [Ca(H₂O)₈][Cd₅Cl₁₂(H₂O)₂]_∞.1,5H₂O. Désordres planaires (100) – modulation [100]

Real-space crystal structure solution. Crystal and molecular structure of laminarabiose octaacetate, C₂₈H₃₈O₁₉