_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' or 'SHELXM (Sheldrick, 2008)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018), SHELXLE Rev937 (H\"ubschle et al., 2011) ; 6. Structure solution methods _atom_sites_solution_primary or or ‘direct’ ‘patt’ ‘isomor’ _atom_sites_solution_secondary or ‘difmap’ ‘none’ Use if you used TREF in XS or XM to the structure (direct methods). Use if you used PATT in XS ‘direct’ ‘patt’ to solve the structure. Use if you solved the structure by isomorphous replacement. ‘isomor’ Use difmap if you assigned Q-peaks as atoms. Use none if no atoms needed to be added during refinement. 7. Absolute Configuration: _chemical_absolute_configuration or or ‘an’ ‘syn’ ‘ukn’ This entry only applies for chiral and non-centrosymmetric structures. Use (anomalous dispersion) if you refined a Flack parameter and got a reliable value close to zero with a ‘an’ small esd. Use (synthesis) if you assigned the absolute structure based on a known chiral center, e.g. from the starting ‘syn’ material that did not change during synthesis. Use (unkown) if you don’t know ‘unk’ 6. Software above (add above the remainder of the cif text): data_global _publ_section_references ; Bruker (2018). Apex3 v2017.3-0, Saint V8.38A, SAINT V8.38A, Bruker AXS Inc.: Madison (WI), USA, 2018. Hübschle, C. B., Sheldrick, G. M. and Dittrich, B. (2011). J. Appl. Cryst., 44, 1281-1284.
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' or 'SHELXM (Sheldrick, 2008)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018), SHELXLE Rev937 (H\"ubschle et al., 2011) ; 6. Structure solution methods _atom_sites_solution_primary ‘direct’ or ‘patt’ or ‘isomor’ _atom_sites_solution_secondary ‘difmap’ or ‘none’ Use ‘direct’ if you used TREF in XS or XM to the structure (direct methods). Use ‘patt’ if you used PATT in XS to solve the structure. Use ‘isomor’ if you solved the structure by isomorphous replacement. Use difmap if you assigned Q-peaks as atoms. Use none if no atoms needed to be added during refinement. 7. Absolute Configuration: _chemical_absolute_configuration ‘an’ or ‘syn’ or ‘ukn’ This entry only applies for chiral and non-centrosymmetric structures. Use ‘an’ (anomalous dispersion) if you refined a Flack parameter and got a reliable value close to zero with a small esd. Use ‘syn’ (synthesis) if you assigned the absolute structure based on a known chiral center, e.g. from the starting material that did not change during synthesis. Use ‘unk’ (unkown) if you don’t know 6. Software above (add above the remainder of the cif text): data_global _publ_section_references ; Bruker (2018). Apex3 v2017.3-0, Saint V8.38A, SAINT V8.38A, Bruker AXS Inc.: Madison (WI), USA, 2018. Hübschle, C. B., Sheldrick, G. M. and Dittrich, B. (2011). J. Appl. Cryst., 44, 1281-1284.
CifFileEntries2018.docx