PLAT701 Type_1 Test for consistency of Bonds and Coordinates in CIF

Bond distances given in the CIF are cross-checked with corresponding values calculated from the coordinates. Alerts are set at 1,2 and 3 sigma deviation levels.

Note: Default s.u.'s are used where no s.u. given (e.g. for C-H) In general, all differences should be within the associated s.u. Small differences may arise from rounding. Very large deviation (or zero distance) normally indicate incorrectly specified symmetry operations on the associated atoms, or 'cut-and-pasting' of incompatible CIF's.

(http://journals.iucr.org/services/cif/checking/PLAT701.html)

例：PLAT701_ALERT_1_A Bond Calc 1.52(3), Rep 1.39(2), Dev.. 4.33 Sigma

C26A -C80A 1.555 1.555 ........ # 77 Check

解決策略：幾個的話可以刪掉，如果很多的話，說明結(jié)構(gòu)解析有問題。

PLAT702 Type_1 Test for consistency of Angles and Coordinates in CIF

Bond Angles given in the CIF are cross-checked with corresponding values calculated from the coordinates. Alerts are set at 1,2 and 3 sigma deviation levels. In general, all differences should be within the associated s.u. Small differences may arise from rounding. Very large deviations normally indicate incorrectly specified symmetry operations on the associated atoms, or 'cut-and-pasting' of incompatible CIF's.

(http://journals.iucr.org/services/cif/checking/PLAT702.html)

例：PLAT702_ALERT_1_A Angle Calc 109.2(13), Rep 104.6(10), Dev.. 3.54 Sigma

C64A -C78A -C80A 1.555 1.555 1.555 # 239 Check

解決策略：幾個的話可以刪掉，如果很多的話，說明結(jié)構(gòu)解析有問題。

PLAT703 Type_1 Test for consistency of Torsions and Coordinates in CIF

Torsion angles given in the CIF are cross-checked with corresponding values calculated from the coordinates. Alerts are set at 1,2 and 3 sigma deviation levels. In general, all differences should be within the associated s.u. Small differences may arise from rounding. Very large deviations normally indicate incorrectly specified symmetry operations on the associated atoms, or 'cut-and-pasting' of incompatible CIF's.

(http://journals.iucr.org/services/cif/checking/PLAT703.html)

例：PLAT703_ALERT_1_A Torsion Calc -137.1(15), Rep -143.6(12), Dev.. 4.33 Sigma

C64A-C78A-C80A-C82A 1.555 1.555 1.555 1.555 # 459 Check

解決策略：幾個的話可以刪掉，如果很多的話，說明結(jié)構(gòu)解析有問題。

PLAT704 Type_1 Test for consistency of Contact Distances and Coordinates in CIF

Intermolecular contacts listed in the CIF are checked against the coordinates in the CIF. Alerts are set at 1,2 and 3 sigma deviation levels.

(http://journals.iucr.org/services/cif/checking/PLAT704.html)

警告原因：氫鍵中鍵長鍵角大小錯誤。

解決策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT705 Type_1 Test for consistency of H-Bond D-H distances and Coordinates in CIF

Hydrogen-Bond D-H listed in the CIF is checked. Alerts are set at 1,2 and 3 sigma deviation levels.

(http://journals.iucr.org/services/cif/checking/PLAT705.html)

警告原因：氫鍵中鍵長鍵角大小錯誤。

解決策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT706 Type_1 Test for consistency of H-Bond H..A Distances and Coordinates in CIF

Hydrogen-Bond H..A listed in the CIF is checked. Alerts are set at 1,2 and 3 sigma deviation levels. This ALERT is generally related to incorrect symmetry codes. The symmetry number s in the symmetry code s_pqr should correspond to the expression for s in the CIF. Those expressions can be different for different software packages. E.g. pasting H-bond table data generated with PLATON into a CIF generated with SHELXL may raise this ALERT. Manual correction of the symmetry code should be trivial.

(http://journals.iucr.org/services/cif/checking/PLAT706.html)

警告原因：氫鍵中鍵長鍵角大小錯誤。

解決策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT707 Type_1 Test for consistency of H-Bond D..A Distances and Coordinates in CIF

Hydrogen-Bond D..A listed in the CIF is checked. Alerts are set at 1,2 and 3 sigma deviation levels. This ALERT is generally related to incorrect symmetry codes. The symmetry number s in the symmetry code s_pqr should correspond to the expression for s in the CIF. Those expressions can be different for different software packages. E.g. pasting H-bond table data generated with PLATON into a CIF generated with SHELXL may raise this ALERT. Manual correction of the symmetry code should be trivial.

(http://journals.iucr.org/services/cif/checking/PLAT707.html)

例：PLAT707_ALERT_1_A D...A?? Calc??? 8.565(5), Rep??? 3.201(6),

警告原因：氫鍵中鍵長鍵角大小錯誤。

解決策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT708 Type_1 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF

Hydrogen-Bond Angle D-H..A listed in the CIF is checked. Alerts are set at 1,2 and 3 sigma deviation levels. This ALERT is generally related to incorrect symmetry codes. The symmetry number s in the symmetry code s_pqr should correspond to the expression for s in the CIF. Those expressions can be different for different software packages. E.g. pasting H-bond table data generated with PLATON into a CIF generated with SHELXL may raise this ALERT. Manual correction of the symmetry code should be trivial.

(http://journals.iucr.org/services/cif/checking/PLAT708.html)

警告原因：氫鍵中鍵長鍵角大小錯誤。

解決策略：修改ins中HTAB命令，重新生成CIF文件。