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CheckCIF-PLAT340-344

2020-05-13 05:36 作者:DJ_Tokyo  | 我要投稿

PLAT340 Type_3 Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20)

The average s.u. for X-Y bonds is tested (named bond-precision). X-Y will generally be C-C bonds, unless there are none. In the last case the s.u.'s of the lowest element numbers are considered (excluding hydrogen). There are three test ranges: one for structures with the largest element Z < 20, one for the largest Z in the range 20 to 39 and one for structures with Z(max) 40 or higher (_340, _341 and _342 respectively)

(http://journals.iucr.org/services/cif/checking/PLAT340.html)

例:PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0105 Ang.

警告原因:鍵誤差較大。C-C鍵精度不夠,誤差太大。

解決策略:找出有問題的C-C鍵,限制一下試試。檢查精修模型是否正確,是否有末端需要無序處理,晶胞參數誤差是否過大。如果均無法解決可嘗試收集低溫數據。

PLAT341 Type_3 Check Bond Precision for C-C in Structures (19 < Z(max) < 40)

The average s.u. for X-Y bonds is tested (named bond-precision). X-Y will generally be C-C bonds, unless there are none. In the last case the s.u.'s of the lowest element numbers are considered (excluding hydrogen). There are three test ranges: one for structures with the largest element Z < 20, one for the largest Z in the range 20 to 39 and one for structures with Z(max) 40 or higher (_340, _341 and _342 respectively)

(http://journals.iucr.org/services/cif/checking/PLAT341.html)

例:PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...

警告原因:鍵誤差較大。C-C鍵精度不夠,誤差太大。

解決策略:找出有問題的C-C鍵,限制一下試試。檢查精修模型是否正確,是否有末端需要無序處理,晶胞參數誤差是否過大。如果均無法解決可嘗試收集低溫數據。

PLAT342 Type_3 Check Bond Precision for C-C in Structures (Z(max) > 39)

The average s.u. for X-Y bonds is tested (named bond-precision). X-Y will generally be C-C bonds, unless there are none. In the last case the s.u.'s of the lowest element numbers are considered (excluding hydrogen). There are three test ranges: one for structures with the largest element Z < 20, one for the largest Z in the range 20 to 39 and one for structures with Z(max) 40 or higher (_340, _341 and _342 respectively)

(http://journals.iucr.org/services/cif/checking/PLAT342.html)

例:PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ...............

警告原因:鍵誤差較大。C-C鍵精度不夠,誤差太大。

解決策略:找出有問題的C-C鍵,限制一下試試。檢查精修模型是否正確,是否有末端需要無序處理,晶胞參數誤差是否過大。如果均無法解決可嘗試收集低溫數據。

PLAT343 Type_2 Hybridisation Problem on C in main residue(s)

The angle range is larger than usual for the tentatively assigned hybridisation of the reported atom in the main residue.

主殘基中所報告的(碳)原子其初步指認的雜化方式,其角度范圍比通常要大。

(http://journals.iucr.org/services/cif/checking/PLAT343.html)

警告原因:結構中某個(或某些)碳原子的幾何構型不正常。

解決策略:仔細檢查所報告的碳原子的幾何構型,檢查精修模型是否正確,這些有問題的碳原子是否需要無序處理。

PLAT344 Type_2 Hybridisation Problem on C in solvent/ion

The angle range is larger than usual for the tentatively assigned hybridisation of the reported atom in the solven/anion.

溶劑/陰離子中所報告的(碳)原子其初步指認的雜化方式,其角度范圍比通常要大。

(http://journals.iucr.org/services/cif/checking/PLAT344.html)

警告原因:結構中某個(或某些)碳原子的幾何構型不正常。

解決策略:仔細檢查所報告的碳原子的幾何構型,檢查精修模型是否正確,這些有問題的碳原子是否需要無序處理。


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