PLAT331 Type_2 Check Average Phenyl C-C

The standard average C-C bond distance in a phenyl ring is 1.395 Angstrom. The average ring distance may be smaller due to large thermal motion or incorrect cell dimensions.

苯環(huán)中C-C鍵鍵長(zhǎng)的標(biāo)準(zhǔn)平均鍵長(zhǎng)為1.395 ?。該平均鍵長(zhǎng)可能由于大的熱振動(dòng)或不正確的晶胞尺寸而導(dǎo)致過(guò)短。

(http://journals.iucr.org/services/cif/checking/PLAT331.html)

警告原因：苯環(huán)中平均鍵長(zhǎng)太短。

解決策略：可用AFIX 66對(duì)其進(jìn)行限制。

PLAT332 Type_2 Check Phenyl C-C Range

The standard average C-C in a phenyl ring is 1.395 Angstrom. Bond distances in the ring are expected to vary only slightly due to thermal motion or substituent effects. Large deviations are likely due to data or model errors.

苯環(huán)中C-C鍵鍵長(zhǎng)的標(biāo)準(zhǔn)平均鍵長(zhǎng)為1.395 ?。其鍵長(zhǎng)由于熱振動(dòng)或取代基效應(yīng)僅允許極小的差異。偏離過(guò)大可能由于數(shù)據(jù)或模型錯(cuò)誤。

(http://journals.iucr.org/services/cif/checking/PLAT332.html)

警告原因：苯環(huán)中平均鍵長(zhǎng)太短或太長(zhǎng)。

解決策略：可用AFIX 66對(duì)其進(jìn)行限制。若因?yàn)閿?shù)據(jù)太差，則需要重新收集數(shù)據(jù)。

PLAT333 Type_2 Check Average in Multiple Substituted Benzene Type C-C

The standard average C-C bond distance in a flat six carbon atom containing aromatic ring is 1.395 Angstrom. The actual average ring distance may be larger than expected due to substituents such as '=O', single bonds or systematic errors in the cell dimensions (E.g. when the wrong wavelength is used in the derivation of the cell parameters).

含平面六碳原子的芳環(huán)的標(biāo)準(zhǔn)平均C-C鍵鍵長(zhǎng)為1.395 ?。該實(shí)際平均鍵長(zhǎng)可能由于存在諸如“=O”或單鍵取代基或晶胞尺寸的系統(tǒng)誤差(例如，當(dāng)在晶胞參數(shù)的推導(dǎo)中使用了錯(cuò)誤的波長(zhǎng)時(shí))而大于預(yù)期值。

(http://journals.iucr.org/services/cif/checking/PLAT333.html)

警告原因：六碳芳環(huán)中平均鍵長(zhǎng)太短或太長(zhǎng)。

解決策略：可用DFIX命令對(duì)其進(jìn)行限制。若因?yàn)閿?shù)據(jù)太差，則需要重新收集數(shù)據(jù)。

PLAT334 Type_2 Check Average in Multiple Substituted Benzene Type C-C

The standard average C-C bond distance in a benzene ring is 1.395 Angstrom. The average ring distance may be smaller due to large thermal motion, substituents such as '=O' or incorrect cell dimensions.

苯環(huán)中C-C鍵鍵長(zhǎng)的標(biāo)準(zhǔn)平均鍵長(zhǎng)為1.395 ?。該平均鍵長(zhǎng)可能由于大的熱振動(dòng)、存在諸如“=O”取代基或不正確的晶胞尺寸而導(dǎo)致過(guò)短。

(http://journals.iucr.org/services/cif/checking/PLAT334.html)

例：PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C23 -C28

警告原因：苯環(huán)上C23-C28距離略短。

解決策略：檢查是否需要無(wú)序處理，用DFIX限制C23-C28距離后精修。

PLAT335 Type_2 Check Multiple Substituted Benzene Type C-C Range

The standard average C-C bond distance in a benzene ring is 1.395 Angstrom. Bond distances in the ring are expected to vary only slightly when due to substituent effects (exceptions include =O substituents). Large deviations may indicate data or model errors.

(http://journals.iucr.org/services/cif/checking/PLAT335.html)

例：PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C015 -C01 0.20 Ang

警告原因：C6偏移苯環(huán)環(huán)距離較大。

解決策略：將此苯環(huán)加FLAT限制后精修。

PLAT336 Type_2 Check Unusual Bond Distance

Check this bond distance.

鍵長(zhǎng)該鍵鍵長(zhǎng)。

(http://journals.iucr.org/services/cif/checking/PLAT336.html)

警告原因：結(jié)構(gòu)中存在不正常鍵長(zhǎng)的鍵。

解決策略：若存在無(wú)序，則進(jìn)行無(wú)序處理。也可以用DFIX對(duì)其鍵長(zhǎng)進(jìn)行限制。

PLAT338 Type_4 Check Average Torsion Angle in cyclo-hexane ring

Cyclohexane moieties should have be significantly puckered as measured by the average torsion angle tau. Unresolved disorder generally results in flattened rings and elongated displacement ellipsoids. A disorder model should be included in the calculations.

通過(guò)平均扭轉(zhuǎn)角τ(tau，希臘字母的第十九個(gè)字母)測(cè)試，環(huán)己烷部分應(yīng)明顯起皺。未解決的無(wú)序通常導(dǎo)致扁平環(huán)或拉長(zhǎng)的位移橢球。計(jì)算中應(yīng)包括無(wú)序模型。

(http://journals.iucr.org/services/cif/checking/PLAT338.html)

警告原因：結(jié)構(gòu)中環(huán)己烷變形嚴(yán)重。

解決策略：仔細(xì)檢查，肯能需要對(duì)其進(jìn)行無(wú)序處理。