Computational protocol: 1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone hemisolvate monohydrate

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Protocol publication

[…] Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2006), ORTEP-3 for Windows, (Farrugia, 1997), OSCAIL, (McArdle, 1995); software used to prepare material for publication: enCIFer (Allen et al., 2004) and publCIF (Westrip, 2009). […]

Pipeline specifications

Software tools SHELX, Oscail
Application Protein structure analysis
Chemicals Acetone, Hydrogen