CheckCIF-PLAT731-738

PLAT731 Type_1 Test for consistency of Bond s.u.'s and Coordinate s.u.'s in CIF

A large ratio of the reported and calculated bond s.u.'s is found. The use of a DFIX instruction might cause such a warning since calculated s.u.'s are based on reported variances only.

Note_1: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

Note_2: Another source for the discrepancy between calculated and reported s.u.'s can be that the validation software has access only to the variances of the refined parameters as opposed to the full co-variance matrix used by e.g. SHELXL for the calculation of derived parameters with associated s.u.'s. Constrained/restrained refinement may cause large co-variances.

(http://journals.iucr.org/services/cif/checking/PLAT731.html)

例：PLAT731_ALERT_1_C Bond    Calc     1.42(3), Rep   1.417(14) .

警告原因：键长报道值和计算值有差别。

解决策略：删除damp命令，重新用ShelxL2014精修生成CIF文件。

PLAT732 Type_1 Test for consistency of Angles and Coordinates in CIF s.u.'s

A large ratio of the reported and calculated bond angle s.u.'s is found. This check should warn for erroneous rounding: E.g. 105.5(19) to 105.5(2) or 105.0(5) to 105(5) etc. Note: Large differences are possible when certain constraints/restraints were applied in the refinement (e.g. the FLAT option in SHELXL97).

Note_1: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

Note_2: Another source for the discrepancy between calculated and reported s.u.'s can be that the validation software has access only to the variances of the refined parameters as opposed to the full co-variance matrix used by e.g. SHELXL for the calculation of derived parameters with associated s.u.'s. Constrained/restrained refinement may cause large co-variances.

(http://journals.iucr.org/services/cif/checking/PLAT732.html)

警告原因：键角报道值和计算值有差别。

解决策略：删除damp命令，重新用ShelxL2014精修生成CIF文件。

PLAT733 Type_1 Test for consistency of Torsions and Coordinates in CIF s.u's

A large ratio of the reported and calculated torsion angle s.u.'s is found. This check should warn for erroneous rounding: E.g. 105.5(19) to 105.5(2) or 105.0(5) to 105(5) etc.

Note_1: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

Note_2: Another source for the discrepancy between calculated and reported s.u.'s can be that the validation software has access only to the variances of the refined parameters as opposed to the full co-variance matrix used by e.g. SHELXL for the calculation of derived parameters with associated s.u.'s. Constrained/restrained refinement may cause large co-variances.

(http://journals.iucr.org/services/cif/checking/PLAT733.html)

警告原因：扭转角报道值和计算值有差别。

解决策略：在CIF中删除相关扭转角，或删除ins文件中CONF命令，重新精修生成CIF文件。

PLAT734 Type_1 Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF

A large ratio of the reported and calculated contact distance s.u.'s is found. Note: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

(http://journals.iucr.org/services/cif/checking/PLAT734.html)

警告原因：相互作用距离报道值和计算值有差别。

解决策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT735 Type_1 Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF

A large ratio of the reported and calculated H-bond D-H distance s.u.'s is found. The use of a DFIX instruction might cause such a warning since calculated s.u.'s are based on reported variances only.

Note: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

(http://journals.iucr.org/services/cif/checking/PLAT735.html)

警告原因：氢键D-H距离报道值和计算值有差别。

解决策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT736 Type_1 Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF

A large ratio of the reported and calculated H-bond H..A distance s.u.'s is found.

Note: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

(http://journals.iucr.org/services/cif/checking/PLAT736.html)

警告原因：氢键H…A距离报道值和计算值有差别。

解决策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT737 Type_1 Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF

A large ratio of the reported and calculated H-Bond D...A distance s.u.'s is found.

(http://journals.iucr.org/services/cif/checking/PLAT737.html)

警告原因：氢键D…A距离报道值和计算值有差别。

解决策略：修改ins中HTAB命令，重新生成CIF文件。

PLAT738 Type_1 Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u.

A large ratio of the reported and calculated H-Bond D-H..A angle s.u.'s is found.

Note: s.u.'s on the unit-cell dimensions are taken into account in the calculation of expected s.u.'s. This may result in large differences between expected and reported s.u.'s when this contribution is not included in the reported s.u.'s, in particular for inaccurate unit-cells.

(http://journals.iucr.org/services/cif/checking/PLAT738.html)

警告原因：氢键键角D-H…A报道值和计算值有差别。

解决策略：修改ins中HTAB命令，重新生成CIF文件。