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贾春梅

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[求助] cif文件里面的A-C类错误

大家好，我投文章编辑给提出了许多关于cifA-c类错误的问题。请问一般怎么解释啊？
如下：


Ligand H4L (CCDC 937202). Is there a good reason for the rather low value of _diffrn_measured_fraction_theta_full? Details of the absorption correction method should be given in the cif as noted by Checkcif message PLAT052. Most of the molecule lies outside the standard unit cell. Please try to transpose the atomic coordinates so that most of the molecule lies within the unit cell. Hydrogen atoms H23, H24, H25 and H26 appear to have very large ADPs. Please check this.

Compound 1 (CCDC 959348). The data/parameter ratio is slightly lower than ideal (Checkcif PLAT090). The ADPs of the structure in general seem a little larger than would be expected. Please check if the best model has been found.

Compound 2 (CCDC 937208). Please check Checkcif message PLAT094 to see if there is an underlying cause for the large Maximum/Minimum residual density. There are some very large, elongated ADPs in the structure (especially in the bipyridine ligand). Please check if these could be modelled as disordered or otherwise improved.

Compound 3 (CCDC 937206). Please check whether there is a significant reason for the relatively large amount of void space in the structure (Checkcif - PLAT601). Please double check the placement of the hydrogen atoms on the water ligands and molecule of crystallisation since these seem to lead to a number of Checkcif error messages (PLAT420).

Compound 4 (CCDC 937205). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have two more hydrogen atoms. As for compound 3, please check the void space in the structure. Please check if there is an underlying reason for Checkcif message PLAT094 relating to the ratio of maximum/minimum residual electron density. Some of the atoms (particularly oxygen atoms) in the structure have very large/elongated ADPs. Please check if the best model has been found and if there might be any disorder. Whilst doing this, PLAT250 should be borne in mind, relating to a large ratio of U3/U1.

Compound 5 (CCDC 937204). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have two more hydrogen atoms. As for compound 3, please check the void space in the structure. Please double check the placement of the hydrogen atoms on the water ligands and molecule of crystallisation since these seem to lead to a number of Checkcif error messages (PLAT417).

Compound 6 (CCDC 937207). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have three more hydrogen atoms. The space group is missing from the cif. Please include this. Is there a reason for atoms N1, N2 and N3 being treated isotropically? If this has to be the case, this should be noted in the ‘X-ray structure determination’ section since presently you state that ‘all non-hydrogen atoms were refined anisotropically’. Please include details of the absorption correction method in the cif. As indicated by Checkcif message PLAT790, a large part of the structure lies outside the defined unit cell. Please see if this can be transformed.

Compound 7 (CCDC 937209). Please check the density in the cif. I think this may be incorrect. Atom C3 in particular (along with some of the other atoms of the phenanthroline ligands) has a very large, elongated ADP. Please check the modelling of this atom.

Compound 8 (CCDC 937211).  Please check whether there is a significant reason for Checkcif message PLAT094 relating to the ratio of maximum/minimum residual electron density. There appears to be a discrepancy between the density reported in the cif and the density calculated from the unit cell contents. Please check this value.

Compound 9 (CCDC 937210). Please correct the hydrogen atom treatment method in the cif; this should not be ‘mixed’.

Compound 10 (CCDC 959347). The formula should have 36 hydrogen atoms, not 34 as reported in the cif and Table 1. Please check and correct the R-factors in Table 1 – they do not match the values in the cif. Is there a reason for the relatively low value of _diffrn_measured_fraction_theta_full? Please also double check the suggestion by ADDSYM that the space group may be P21/n. As before, please include the absorption correction method and the dimensions of the crystal used in the cif.
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