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Electron density study of a new non-linear optical material: <scp>L</scp>-arginine phosphate monohydrate (LAP). Comparison between <i>X</i>–<i>X</i> and <i>X</i>–(<i>X</i> + <i>N</i>) refinements
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1996
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X-ray CrystallographyCrystal StructureOptical MaterialsEngineeringElectron Density ρChemistryPhysical PropertySpectroscopic PropertyOptical PropertiesElectron Density StudyOptical SpectroscopyMaterials ScienceElectron DensityNon-linear OpticPhysical ChemistryHydrogenCrystallographyCrystal Structure DesignPhysicochemical AnalysisNatural SciencesSpectroscopyApplied Physics
The crystal structure, thermal vibrations and electron density of L-arginine phosphate monohydrate (formally C 6 H 15 N 4 O 2 + .H 2 PO 4 − .H 2 O) have been analysed using 130 K single-crystal X-ray diffraction data to a resolution of (sin θ /λ) max = 1.20 Å −1 . A multipolar pseudo-atom density model was fitted against the 6805 observed data with I > 3 σ ( I ), [ R ( F ) = 0.016, R w ( F ) = 0.014, S = 1.39] in order to map the static valence-electron density distribution. Positional and thermal vibration parameters for H atoms were taken from neutron diffraction results. A comparison between the electron density ρ ( r ), ∇ 2 ρ ( r ) and the electrostatic potential calculated from X − X and X −( X + N ) refinements shows that reliable results may be obtained from X − X data only.