Data for: "Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers"

Dataset

Description

This dataset provides the experimental data used to generate the figures in the paper entitled 'Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers'.

The presence of dimers in solution was detected using NMR (Bruker Ascend 500 MHz spectrometer) and Raman (A Kaiser RXN2 Raman spectrometer with PhAT probe ). For the Raman spectra calculations we used DMol3 module in Materials Studio 7.0 (Accelrys Software Inc.). The GGA PBE functional was used with convergence tolerance for energy of 1.0 x 10-4 H, a max force of 0.02 H/Å, max displacement of 5.0 x 10-2 Å, max iterations 50, max step size 0.3 Å, and 4.4 DN. The Raman spectra were generated based on frequency calculations using COSMO model for ethanol, water and chloroform solvents.
Crystal step velocities were monitored with AFM FastScan (Bruker) using FastScan D SS probe (k=0.25 N/m and tip radius 1 nm) in OZPN supersaturated solutions with COZPN -Ce between 0.20 and 2.55 mM
Date made available14 Sep 2020
PublisherUniversity of Strathclyde
Date of data production1 Apr 2018 - 1 Mar 2020

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