https://doi.org/10.5061/dryad.jh9w0vtkd

We have submitted the structural report (x-ray norDTCO.pdf), an Excel file of the x-ray data (norDTCO_x-ray_digitized_data.xlsx), and a mol2 files of the x-ray structure (norDTCO-x-ray.mol2). DTCO is dithiacyclooctane. norDTCO is DTCO with a nortricylene adduct.

Description of the data and file structure

x-ray norDTCO.pdf. Structural Report on the x-ray structure of 4, 8-dithiatricyclo[7.2.1.0^(3,10)]dodecane (norDTCO). 

• summary of data collection, data reduction, structure solution and refinement
• Table of Experimental Data
  • crystal data
  • Intensity measurements
  • Structure solution and refinement
  • Table of Bond Distances
  • Table of Bond Angles
  • Table of Torsional Angles
  • Table of Least-squares planes
  • Dihedral angles between planes
  • Table of Positional parameters and their estimated standard deviations
  • Table of General displacement parameter expressions
  • Table of Positional Parameters
  • Table of Bond Distances
  • Table of Bond Angles
  • X-ray intensity values

Excel file pf x-ray intensity values (norDTCO_x-ray_digitized_data.xlsx). The last section of the x-ray norDTCO.pdf file was digititized for this file.

• Column A-F: Values of 10**Fobs and 10*Fcalc (Observed). X-ray planes H, K and L, Fobs, Fcalc, SigF. Fobs and Fcalc represent observed and calculated structure factors. Fobs are derived from the measured diffraction intensities, while Fcalc is calculated from the model structure built into the electron density. These values are used to calculate the R-factor for a crystal structure. The lower the R-factors, the better the model. SigF is the root mean square error of the structure factor amplitude
• Column J-O: Values of 10**Fobs and 10*Fcalc (unObserved). X-ray planes H, K and L, Fobs, Fcalc, SigF. Unobserved reflections are reflections where their intensity did not exceed the background. They were assigned an intensity slightly less than the smallest observed value.

Structure file: norDTCO-x-ray.mol2. File gives the position of all the atoms extracted from the x-ray norDTCO.pdf file. Readable by a variety of chemical structural programs such as Gaussview or ChemDoodle

Code/Software

Excel is needed to read the norDTCO_x-ray_digitized_data.xlsx file. 

Gaussview/ChemDoodle (and other chemical structural programs) can read and display the norDTCO-x-ray.mol2 file. The mol2 file, though, is a text file that can be read by any text reader such as Notepad. It contains the identity of the atom and its Cartesian position in the x-ray structure.