PLAT650 Type_4 Report the use of the SHELXL/SWAP Instruction

This test reports the use of the SHELXL/SWAP instruction for the modelling of the disordered solvent contribution to the calculated structure factors.

(http://journals.iucr.org/services/cif/checking/PLAT650.html)

警告原因：使用了SWAP命令。

解決策略：一般無需處理，有合理解釋即可。

PLAT660 Type_1 Test for radiation type specification

Examples of expected values are 'MoKa', 'synchrotron', 'neutron', 'electron'

(http://journals.iucr.org/services/cif/checking/PLAT660.html)

警告原因：缺少衍射類型或衍射類型無法識(shí)別。

解決策略：根據(jù)實(shí)際情況填寫相應(yīng)衍射類型。

PLAT698 Type_1 Check for _shelx_include_file_checksum

The supplied CIF contains a '_shelx_include_file' record but not a valid associated '_shelx_include_file_checksum' record or valid value. This include file is called from .ins and is needed for the refinement and re-creation of the associated .fcf file (used for a detailed analysis of the refinement result). The calculated and reported checksums should be identical. Only characters with an ASCII value higher than 32 contribute to the checksum. An embedded include file might be broken, either due to tranfer errors or to deliberate or accidental post-refinement editing of its content.

(http://journals.iucr.org/services/cif/checking/PLAT698.html)

所提供的CIF包含“_shelx_include_file”記錄，但缺失有效的相關(guān)的“_shelx_include_file_checksum”記錄或有效值。此包含文件是從ins文件調(diào)用的，并且是精修和重新創(chuàng)建相關(guān)fcf文件(用于精修結(jié)果的詳細(xì)分析)所必需的。計(jì)算和報(bào)告的校驗(yàn)和應(yīng)相等。只有ASCII值大于32的字符才構(gòu)成校驗(yàn)和。嵌入的包含文件可能由于傳輸錯(cuò)誤或故意或意外地對(duì)其內(nèi)容進(jìn)行精修后編輯而損壞。

警告原因：CIF文件中包含“_shelx_include_file”記錄，但是缺少“_shelx_include_file_checksum”這一信息。

解決策略：一般不會(huì)出現(xiàn)，如果誤操作刪除了checksum信息，只需要重新精修生成CIF文件即可。

PLAT699 Type_1 Test for _exptl_crystal_description value

Examples of expected values are 'block', 'needle', 'plate', 'sphere', 'cylinder'. In case of 'cylinder' or 'sphere' also provide a value for '_exptl_size_rad'.

(http://journals.iucr.org/services/cif/checking/PLAT699.html)

警告原因：缺少晶體描述或晶體描述關(guān)鍵詞無法識(shí)別。

解決策略：根據(jù)實(shí)際情況從預(yù)設(shè)關(guān)鍵詞中選擇合適關(guān)鍵詞填寫晶體描述。