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[交流] 求助晶体数据处理

>2)检测CIF表明结构解析还需进一步进行, 主要问题如下:
>
>029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......    0.94
>201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......       2
>#=====================================================================232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1 --  O1    ..    8.23 su
>232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1 --  N1    ..    5.43 su
>241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       S1
>601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .    69.00 A**3
>#=====================================================================333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4    -C12          1.42 Ang.
>860_ALERT_3_G Note: Number of Least-Squares Restraints .......       516
>#=====================================================================
>>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
>======================================================================774_ALERT_1_B Suspect X-Y Bond in CIF: LA1 --  LA1    ..    4.15 Ang.
>#=====================================================================041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
>048_ALERT_1_C MoietyFormula Not Given ........................       ?
>125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......       ?
>194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....       ?
>#==============================================================================
>066_ALERT_1_G Predicted and Reported Transmissions Identical .       ?
>760_ALERT_1_G CIF Contains no Torsion Angles .................       ?
>764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .    1.21 Ratio
>796_ALERT_4_G O-Atom in CIF Coordinate List out of Sequence ..       O4
>
>其中029 指出衍射数据完备率太低.
>601 指出可能有溶剂分子未找出.
>774 指出权重因子第二项太大
>这些都是作结构精修时应注意的.
>
>请重新解析结构, 消除B类和部分C类错误,

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