CheckCIF-PLAT720-728

PLAT720 Type_4 Test for Unusual Labels

Up to 4 Character Labels of the type C11, H101, N10A, i.e. chemical symbol + number + optional letter are to be preferred.

(http://journals.iucr.org/services/cif/checking/PLAT720.html)

例：PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........     

警告原因：原子标号不标准。

解决策略：将原子标号改成Cu1类似格式，而不是Cu01，H0A等类似格式。

PLAT721 Type_1 Test for consistency of Bonds and Coordinates in CIF

Same as 701 but for distance without s.u. (esd). Difference is tested in terms of Angstroms.

(http://journals.iucr.org/services/cif/checking/PLAT721.html)

解决策略：几个的话可以删掉，如果很多的话，说明结构解析有问题。

PLAT722 Type_1 Test for consistency of Angles and Coordinates in CIF

Same as 702 but for angle without s.u. (esd). Difference is tested in terms of Degrees.

(http://journals.iucr.org/services/cif/checking/PLAT722.html)

解决策略：几个的话可以删掉，如果很多的话，说明结构解析有问题。

PLAT723 Type_1 Test for consistency of Torsions and Coordinates in CIF

Same as 703 but for torsion without s.u. (esd). Difference is tested in terms of Degrees.

(http://journals.iucr.org/services/cif/checking/PLAT723.html)

例：PLAT723_ALERT_1_C Torsion Calc 180(3), Rep 18.00 Dev

警告原因：扭角计算和报告值差值较大。

解决策略：多是由于无序处理后连通性有问题，在ins中处理后重新精修生成CIF。

PLAT724 Type_2 Test for consistency of Contact Distances and Coordinates in CIF

Same as 704 but for distance without s.u. (esd). Difference is tested in terms of Angstroms.

(http://journals.iucr.org/services/cif/checking/PLAT724.html)

警告原因：氢键中键长键角大小错误。

解决策略：修改ins中HTAB命令，重新生成cif文件。

PLAT725 Type_2 Test for consistency of H-Bond D-H distances and Coordinates in CIF

Same as 705 but for distance without s.u. (esd). Differences are tested in terms of Angstrom.

(http://journals.iucr.org/services/cif/checking/PLAT725.html)

警告原因：氢键中键长键角大小错误。

解决策略：修改ins中HTAB命令，重新生成cif文件。

PLAT726 Type_2 Test for consistency of H-Bond H..A Distances and Coordinates in CIF

Same as 706 but for distance without s.u. (esd). Differences are tested in terms of Angstrom.

(http://journals.iucr.org/services/cif/checking/PLAT726.html)

例：PLAT726_ALERT_2_A H...A   Calc     8.92000, Rep     2.48000

警告原因：氢键中键长键角大小错误。

解决策略：修改ins中HTAB命令，重新生成cif文件。

PLAT727 Type_1 Test for consistency of H-Bond D..A Distances and Coordinates in CIF

Same as 707 but for distance without s.u. (esd). Differences are tested in terms of Angstrom.

(http://journals.iucr.org/services/cif/checking/PLAT727.html)

警告原因：氢键中键长键角大小错误。

解决策略：修改ins中HTAB命令，重新生成cif文件。

PLAT728 Type_1 Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF

Same as ALERT 708 but for angle without s.u. (esd). Differences are tested in terms of Degrees.

(http://journals.iucr.org/services/cif/checking/PLAT728.html)

例：PLAT728_ALERT_1_A D-H..A Calc 66.00, Rep 131.03

警告原因：氢键中键长键角大小错误。

解决策略：修改ins中HTAB命令，重新生成cif文件。