CheckCIF-PLAT650-699

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。

解决策略：一般无需处理，有合理解释即可。

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：缺少衍射类型或衍射类型无法识别。

解决策略：根据实际情况填写相应衍射类型。

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”记录，但缺失有效的相关的“_shelx_include_file_checksum”记录或有效值。此包含文件是从ins文件调用的，并且是精修和重新创建相关fcf文件(用于精修结果的详细分析)所必需的。计算和报告的校验和应相等。只有ASCII值大于32的字符才构成校验和。嵌入的包含文件可能由于传输错误或故意或意外地对其内容进行精修后编辑而损坏。

警告原因：CIF文件中包含“_shelx_include_file”记录，但是缺少“_shelx_include_file_checksum”这一信息。

解决策略：一般不会出现，如果误操作删除了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：缺少晶体描述或晶体描述关键词无法识别。

解决策略：根据实际情况从预设关键词中选择合适关键词填写晶体描述。