CheckCIF-PLAT041-050

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：理想情况下，报道的和计算得到的总化学式(SumFormula)应一致。如果不一致需要给出合理解释。常见的例子有原子数相加不为整数或者使用了SQUEEZE。注意：SHELXL97可能由于小数位数取证的问题导致数值不等。

解决策略：给出正确Z值并精修结构重新生成CIF文件。或将检测出的正确值填写在“_chemical_formula_sum”。若使用SQUEEZE，须给出说明。

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：通过CIF中计算得出的残基分子式和报道的不符。如果不一致需要给出合理解释。常见的例子有两种元素之间未用空格隔开，残基之间未用逗号隔开等等。

解决策略：给出正确Z值并精修结构重新生成CIF文件。或将检测出的正确值填写在“_chemical_formula_moiety”。若使用SQUEEZE，须给出说明。

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：根据CIF计算得到分子量和报道值不同。

解决策略：给出正确Z值并精修结构重新生成CIF文件。或将检测出的正确值填写在“_chemical_formula_weight”项。若使用SQUEEZE，须给出说明。

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：理想状况下，报道密度和理论计算密度在一定误差范围内应一致，如果不一致需要有合理解释。

解决策略：一般不会出现，重新精修生成CIF文件即可。若使用SQUEEZE，须给出说明。

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：根据CIF计算得到Z值和报道值不同。

解决策略：修改_cell_formula_units_Z值同计算值相同。否则需给出合理解释。

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：报道的计算密度和根据CIF算出的计算密度不一致。

解决策略：一般不会出现，重新精修生成CIF文件即可。若使用SQUEEZE，须给出说明。

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项中给出总分子式。

解决策略：在_chemical_formula_sum项中给出正确总分子式。

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：残基分子式没有给出。

解决策略：_chemical_formula_moiety项给出残基分子式即可。

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：晶体理论计算密度小于1。

解决策略：检查结构模型是否不完整、对称性错误、占有率给错、晶体中是否有孔洞等，否则需给出合理解释。

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：线性吸收系数未给出。

解决策略：给出正确分子式和Z值后，重新精修，程序会在_exptl_absorpt_coefficient_mu项中给出线性吸收系数。