WebThe details of the crystal data and refinement are given in Table 1. 1 The final atomic coordinates and equivalent thermal parameters of the non-hydrogen atoms are listed in Table 2. Tables 3 and ... WebThen, refinement is performed using the remaining 90%. The R-free value is then calculated by seeing how well the model predicts the 10% that were not used in …
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WebUser guide to crystal structure refinement with SHELXL SHELXL is a program for the refinement of crystal structures from diffraction data, and is ... the table of inconsistent equivalents) is the rms deviation from the mean divided by √(n-1), where n equivalents are combined for a given reflection. WebFeb 9, 2024 · NoSpherA2 was set for high accuracy partitioning. The crystal and structure refinement data are summarized in Table 4. Selected interatomic distances and angles for 1 are provided in Table 1 and for 3 in Table 3, and H-bonding data in Table 2. CheckCIF reports and data in CIF format are also available from the Supplementary Materials. WebTable Minimal Crystallographic and refinement statistics Table 1Data collection and refinement statistics (molecular replacement) Crystal 1 name Crystal 2 name Data collection flannel shirts suppliers in usa