構造決定の手法: 分子置換 開始モデル: inhouse model 解像度: 1.26→37.46 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.959 / SU B: 3.404 / SU ML: 0.058 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.053 / ESU R Free: 0.055 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: only spurious density for chlorine atom was probably radiolyzed by X-rays rest of ligand very well defined use coordinates with caution - ligand may have shifted after radiolysis
Rfactor
反射数
%反射
Selection details
Rfree
0.2111
1711
5.1 %
RANDOM
Rwork
0.164
-
-
-
obs
0.1664
31841
92.1 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK