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. 2019 Sep 6;5(9):1507–1513. doi: 10.1021/acscentsci.9b00403

Figure 1.

Figure 1

(A) Proposed structure of Schwartz’s reagent and the refined structure with potential map overlay (R1 = 14.9%, GooF = 2.254, completeness = 90.6%, resolution = 1.15 Å). (B) Prerefinement difference Fourier map generated using default X-ray scattering factors. Isolated green lobes indicate diagnostic regions of electron density geometrically consistent with doubly bridging hydrides. (C) Unit cell of the refined crystal structure generated by applying electron scattering parameters, viewed at a slight tilt along the a-axis. Highlighted slice in dark blue corresponds to the (0 0 2) Bragg plane. (D) Contour map of the central mirror plane depicted in (C) with the screened Coulomb potential of hydrides clearly visible.