PLAT041 Type_1 Test SumFormula

In the ideal case, both SumFormula strings (reported and calculated) should be identical. If not, the reason for the difference should be clear. Examples are cases where populations do not add up to integer numbers, or when solvent molecules have been SQUEEZED. Note: SHELXL97 reports population parameters in the CIF with two decimals only. This may lead to non-integer atom counts in cases of disorder due to rounding.

Note: Alerts _041, _042 & _045 can probably be ignored when the relevant values differ by the same factor.

(http://journals.iucr.org/services/cif/checking/PLAT041.html)

例：PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check

警告原因：理想情況下，報(bào)道的和計(jì)算得到的總化學(xué)式(SumFormula)應(yīng)一致。如果不一致需要給出合理解釋。常見的例子有原子數(shù)相加不為整數(shù)或者使用了SQUEEZE。注意：SHELXL97可能由于小數(shù)位數(shù)取證的問題導(dǎo)致數(shù)值不等。

解決策略：給出正確Z值并精修結(jié)構(gòu)重新生成CIF文件?；?qū)z測(cè)出的正確值填寫在“_chemical_formula_sum”。若使用SQUEEZE，須給出說明。

PLAT042 Type_1 Test MoietyFormula

In the ideal case, the MoietyFormula string as reported should be identical to the MoietyFormula string calculated from the data in the CIF. If not, the reason should be clear. Examples are cases where there is no separating space between two element names or cases where populations do not add up to integer numbers or when moieties are separated by '.' instead of ','. Example: NO3 should be given as N O3

Note: Alerts _041, _042 & _045 can probably be ignored when the relevant values differ by the same factor.

(http://journals.iucr.org/services/cif/checking/PLAT042.html)

例：PLAT042_ALERT_1_A Calc. and Reported MoietyFormula Strings Differ ?

警告原因：通過CIF中計(jì)算得出的殘基分子式和報(bào)道的不符。如果不一致需要給出合理解釋。常見的例子有兩種元素之間未用空格隔開，殘基之間未用逗號(hào)隔開等等。

解決策略：給出正確Z值并精修結(jié)構(gòu)重新生成CIF文件。或?qū)z測(cè)出的正確值填寫在“_chemical_formula_moiety”。若使用SQUEEZE，須給出說明。

PLAT043 Type_1 Test for MolWeight

Note: atomic weights used in the calculation of the molecular weight are taken from Inorg. Chim. Acta 217 (1994) 217-218 which deviate in a few cases slightly from the older values used in SHELXL97-2.

Note: The tabulated atomic weights that are used may deviate from the actual value in case of special isotopes of e.g. Uranium or Plutonium.

(http://journals.iucr.org/services/cif/checking/PLAT043.html)

例：PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 266.38 Check

警告原因：根據(jù)CIF計(jì)算得到分子量和報(bào)道值不同。

解決策略：給出正確Z值并精修結(jié)構(gòu)重新生成CIF文件?；?qū)z測(cè)出的正確值填寫在“_chemical_formula_weight”項(xiàng)。若使用SQUEEZE，須給出說明。

PLAT044 Type_1 Check Reported with calculated density

In the ideal case, both data items should be the same within a small tolerance. If not, the reason should be clear.

(http://journals.iucr.org/services/cif/checking/PLAT044.html)

例：PLAT044_ALERT_1_A Calculated and Reported Dx Differ ... ?

警告原因：理想狀況下，報(bào)道密度和理論計(jì)算密度在一定誤差范圍內(nèi)應(yīng)一致，如果不一致需要有合理解釋。

解決策略：一般不會(huì)出現(xiàn)，重新精修生成CIF文件即可。若使用SQUEEZE，須給出說明。

PLAT045 Type_1 Check Reported and Calculated Z

In the ideal case, both data items (Z(calc) & Z(reported)) should be the same. If not, the reason for the difference should be clear. An example is the situation where PLATON gives Z = 1 when the program cannot work out a proper Z.

Note: Alerts _041, _042 & _045 can probably be ignored when the relevant values differ by the same factor.

(http://journals.iucr.org/services/cif/checking/PLAT045.html)

例：PLAT045_ALERT_1_A Calculated and Reported Z Differ by ............ 0.25 Ratio O

警告原因：根據(jù)CIF計(jì)算得到Z值和報(bào)道值不同。

解決策略：修改_cell_formula_units_Z值同計(jì)算值相同。否則需給出合理解釋。

PLAT046 Type_1 Check Reported Density with calculated density from Z*MW

D(calc) as calculated from the reported Z and MW is compared for consistency with the reported d(calc).

(http://journals.iucr.org/services/cif/checking/PLAT046.html)

例：PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent .... 1.79

警告原因：報(bào)道的計(jì)算密度和根據(jù)CIF算出的計(jì)算密度不一致。

解決策略：一般不會(huì)出現(xiàn)，重新精修生成CIF文件即可。若使用SQUEEZE，須給出說明。

PLAT047 Type_1 Test SumFormula Given

The Sumformula, corresponding with the Moietyformula, should be given.

(http://journals.iucr.org/services/cif/checking/PLAT047.html)

警告原因：未在_chemical_formula_sum項(xiàng)中給出總分子式。

解決策略：在_chemical_formula_sum項(xiàng)中給出正確總分子式。

PLAT048 Type_1 Test MoietyFormula Given

The Moiety formula (i.e. the specification of the various species in the structure) should be given in the CIF.

Example: '(Cd 2+)3, (C6 N6Cr 3-)2, 2(H2 O)'

(http://journals.iucr.org/services/cif/checking/PLAT048.html)

例：PLAT048_ALERT_1_C MoietyFormula Not Given ... ?

警告原因：殘基分子式?jīng)]有給出。

解決策略：_chemical_formula_moiety項(xiàng)給出殘基分子式即可。

PLAT049 Type_1 Check Calculated Density .GT. 1.0

The calculated density will with a few exceptions be larger than 1.0. A smaller value may indicate either an incomplete model or incorrect symmetry. (e.g. a missing 'bar' in P-1 etc.)

(http://journals.iucr.org/services/cif/checking/PLAT049.html)

警告原因：晶體理論計(jì)算密度小于1。

解決策略：檢查結(jié)構(gòu)模型是否不完整、對(duì)稱性錯(cuò)誤、占有率給錯(cuò)、晶體中是否有孔洞等，否則需給出合理解釋。

PLAT050 Type_1 Test for mu given [0,1]

The linear absorption coefficient corresponding to the Sumformula should be given.

(http://journals.iucr.org/services/cif/checking/PLAT050.html)

警告原因：線性吸收系數(shù)未給出。

解決策略：給出正確分子式和Z值后，重新精修，程序會(huì)在_exptl_absorpt_coefficient_mu項(xiàng)中給出線性吸收系數(shù)。