Experimental

Single crystals of %$xf.getFormula(html,2)% [%$spy.GetParam(snum.report.title)%] were [%$spy.get_cif_item('_exptl_crystal_recrystallization_method')%]. A suitable crystal was selected and [%$spy.get_cif_item(_olex2_exptl_crystal_mounting_method)%] on a %$spy.GetParam(snum.report.diffractometer)% diffractometer. The crystal was kept at %27% K during data collection. Using Olex2 [1], the structure was solved with the %$spy.history.get(solution,program)% [2] structure solution program using %$spy.history.get(solution,method)% and refined with the %$spy.history.get(refinement,program)% [3] refinement package using %$spy.history.get(refinement,method)% minimisation.

1. %$GetVar(olex2_reference_long)%
2. %$GetVar(solution_reference_long)%
3. %$GetVar(refinement_reference_long)%

Crystal structure determination of [%$spy.GetParam(snum.report.title)%]

Crystal Data for %$xf.getFormula('html')% (M =%3% g/mol): %1%, space group %$sg(%%h)% (no. %75%), %$spy.getCellHTML()% V = %11% Å³, Z = %16%, T = %27% K, μ(%$spy.report.makeSpecialCifCharacter('\%76\%')%) = %19% mm^-1, Dcalc = %17% g/cm³, %29% reflections measured (%61%° ≤ 2Θ ≤ %62%°), %37% unique (R_int = %38%, R_sigma = %78%) which were used in all calculations. The final R₁ was %_refine_ls_R_factor_gt% (%$spy.report.makeSpecialCifCharacter('\%_reflns_threshold_expression\%')%) and wR₂ was %54% (all data).

Refinement model description

Number of restraints - %_refine_ls_number_restraints%, number of constraints - %$spy.report.handleNA('\%_refine_ls_number_constraints\%','unknown')%.

Details:

%$spy.report.makeSpecialCifCharacter('\%_olex2_refinement_description,
\%')%

This report has been created with Olex2, compiled on %$GetCompilationInfo()%. Please let us know if there are any errors or if you would like to have additional features.