Electronic supporting information for the analysis and interpretation of sulfur K-edge X-ray absorption near-edge spectra of thiourea free ligand and its [Zn(TU)4]2+, [Co(TU)4]2+, and [Ni(TU)6]2+ complexes

Worksheets "transition dipole" and "spectral modeling summary" contain data for empirical S 1s->3p transition dipole integral estimates and summary of spectral modeling, respectively.

RAW_DATA
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ASCII formatted S K-edge XAS data from BL 4-3 of SSRL, and data obtained for the [Ni(TU)6]2+ complex at the double-crystal monochromator beamline (formerly Canadian Beamline) of Synchrotron Research Center (the home of Aladdin), in Stoughton, Wisconsin.

SPECTRAL_MODELS
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Electronic spreadsheets, PeakFit spectral fitting templates, spectra as user-defined functions, quantitative analysis of pre-edge feature intensities

XRD_STRUCTURES
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Xmol (XYZ) and DSViewerPro (MSV) files for the analysis of the crystal packing environment of TU complexes.

DFT_CALCULATIONS
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Gaussian09 log files for free thiourea, Co(II) and Ni(II) complexes at BP86/def2TZVP, B3LYP/def2TZVP, and TPSS/def2TZVP levels of theory; frequency calculations for IR vibrational spectral simulations.