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. 2015 May 7;71(Pt 6):i5. doi: 10.1107/S2056989015008488
Experimental. Sample was covered in mineral oil prior to mounting in cryo stream.Hydrogen atoms were included and were allowed to refine to ideal O—H distances based upon geometric considerations. Thermal parameters for all H atoms were included in the refinement in riding motion approximation with Uiso = 1.5Ueq of the carrier atom.CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm (Oxford Diffraction (2009).
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.