An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.
Weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. See also the _refine_ls_R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine_ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine_ls_structure_factor_coef w = the least-squares weight and the sum is taken over the specified reflections