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CheckCIF-PLAT731-738

2020-05-15 13:02 作者:DJ_Tokyo 0人讀過 | 我要投稿

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：鍵長(zhǎng)報(bào)道值和計(jì)算值有差別。

解決策略：刪除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：鍵角報(bào)道值和計(jì)算值有差別。

解決策略：刪除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：扭轉(zhuǎn)角報(bào)道值和計(jì)算值有差別。

解決策略：在CIF中刪除相關(guān)扭轉(zhuǎn)角，或刪除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：相互作用距離報(bào)道值和計(jì)算值有差別。