Crystal and molecular structure of creatininium tetrachlorocuprate(II)

Udupa, M.R.; Krebs, Bernt

doi:10.1016/s0020-1693(00)89482-7

Cited by 47 publications

(19 citation statements)

References 14 publications

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“…Example 1. Measurements were made on the Swiss-Norwegian Beamline (BM01A) at the European Synchrotron Radiation Facility in Grenoble, France, on the compound 1-methyl-4-oxotetrahydro-2H-imidazol-2-iminium tetrachlorocopper(II) (Udupa & Krebs, 1979) [Cambridge Struc-tural Database (CSD; Allen, 2002) refcode: CRINCC] at 100 K with a radiation of wavelength 0.7000 Å . The crystal is known to be centrosymmetric (space group P2 1 /c) and has a significant resonant-scattering contribution, Friedif stat = 498.…”

Section: Status Of Centrosymmetry and Resonant Scatteringmentioning

confidence: 99%

Analysing Friedel averages and differences

2012

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Various practical applications of the average (A) and difference (D) of Friedel opposites are described. Techniques based on the resonant‐scattering contribution to Friedel differences are applied to see whether a crystal is centrosymmetric or not, and to determine the point group of the crystal. For the validation of a structural study, plots of Aobs against Amodel, and Dobs against Dmodel are used extensively. Moreover, it is useful to display both plots on the same graph. Intensity measurements on a crystal of NaClO3 were made at three different speeds, with two different radiations and two different diffractometers, and treated with two different software packages and four different absorption corrections. The evaluation of these numerous data sets reveals underlying deficiencies. For comparison, plots of Aobs against Amodel, and Dobs against Dmodel are presented for two centrosymmetric crystals.

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Section: Status Of Centrosymmetry and Resonant Scatteringmentioning

confidence: 99%

Analysing Friedel averages and differences

2012

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“…These include the Ph4 P+ , mescH + (Buser & Watt, 1979) and creatinium (Udupa & Krebs, 1979) salts. The lack of published or plotted thermal-ellipsoid plots prohibits comments on several other suspicious cases.…”

Section: Thermal Motion and Disordermentioning

confidence: 99%

Structures of bis(4-aminopyridinium) tetrachlorocuprate(II) monohydrate, [C₅H₇N₂]₂[CuCl₄].H₂O and bis(2-amino-3-hydroxypyridinium) tetrachlorocuprate(II), [C₅H₇N₂O]₂[CuCl₄]: correlation of CuCl₄ ²⁻ geometry with hydrogen bonding and electronic structure

Halvorson¹,

Patterson²,

Willett³

1990

Acta Crystallogr Sect B

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“…By inspecting the (creat) 2 CuCl 4 structure one can realize that the (creat) 2 CuCl 4 crystal is actually formed by creatinium and CuCl 4 molecular units which are relatively independent (they are linked through N-H...Cl hydrogen bonding). 55 These units are displayed in Fig. 3.…”

Section: B Influence Of Vibrationsmentioning

confidence: 99%

Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)₂CuCl₄

Šipr

Vackář

Kuzmin

2016

J Synchrotron Radiat

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Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat)CuCl] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.

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Crystal and molecular structure of creatininium tetrachlorocuprate(II)

Cited by 47 publications

References 14 publications

Analysing Friedel averages and differences

Analysing Friedel averages and differences

Structures of bis(4-aminopyridinium) tetrachlorocuprate(II) monohydrate, [C₅H₇N₂]₂[CuCl₄].H₂O and bis(2-amino-3-hydroxypyridinium) tetrachlorocuprate(II), [C₅H₇N₂O]₂[CuCl₄]: correlation of CuCl₄ ²⁻ geometry with hydrogen bonding and electronic structure

Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)₂CuCl₄

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Crystal and molecular structure of creatininium tetrachlorocuprate(II)

Cited by 47 publications

References 14 publications

Analysing Friedel averages and differences

Analysing Friedel averages and differences

Structures of bis(4-aminopyridinium) tetrachlorocuprate(II) monohydrate, [C5H7N2]2[CuCl4].H2O and bis(2-amino-3-hydroxypyridinium) tetrachlorocuprate(II), [C5H7N2O]2[CuCl4]: correlation of CuCl4 2− geometry with hydrogen bonding and electronic structure

Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4

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Structures of bis(4-aminopyridinium) tetrachlorocuprate(II) monohydrate, [C₅H₇N₂]₂[CuCl₄].H₂O and bis(2-amino-3-hydroxypyridinium) tetrachlorocuprate(II), [C₅H₇N₂O]₂[CuCl₄]: correlation of CuCl₄ ²⁻ geometry with hydrogen bonding and electronic structure

Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)₂CuCl₄