CheckCIF-PLAT010-020

PLAT010_ALERT_1_A No Suitable (Embedded) Reflection Data Supplied Please Do !

(http://journals.iucr.org/services/cif/checking/PLAT010.html)

警告原因：CIF文件中无hkl信息。

解决策略：将hkl信息填入CIF文件即可。若使用2014及以上版本XL精修，则程序会自动将hkl信息写入CIF文件。

PLAT011 Type_1 Test for any ATOMS found in CIF

No atom coordinates were detected in the CIF prior to the U(i,j) loop.

CIF中U(I,j)循环之前未检测到任何原子坐标。

(http://journals.iucr.org/services/cif/checking/PLAT011.html)

警告原因：CIF文件中没有任何原子的信息。

解决策略：一般不会出现，除非是只拟合晶胞参数。如果误操作删除了原子信息，只需要重新精修生成CIF文件即可。

PLAT012 Type_1 Check for valid _shelx_res_checksum

The supplied CIF contains a '_shelx_res_file' record but not a valid associated '_shelx_res_checksum' record. A valid pair of embedded .res and .hkl files allows the automatic creation of a .fcf file with SHELXL20xy to be used for a detailed analysis of the refinement result. A file is valid when the calculated and reported checksums are identical. Only characters with an ASCII value higher than 32 contribute to the checksum. An embedded .res file might be broken, either due to tranfer errors or to deliberate or accidental post-refinement editing of its content.

所提供的CIF包含“_shelx_res_file”记录，但缺失有效的相关的“_shelx_res_checksum”记录。一对有效的嵌入式res和hkl文件允许使用SHELXL20xy自动创建fcf文件以用于对精修结果进行细节分析。当计算和报告的校验和相同时，文件有校。只有ASCII值大于32的字符才构成校验和。嵌入的res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。

(http://journals.iucr.org/services/cif/checking/PLAT012.html)

例：PLAT012_ALERT_1_A No _shelx_res_checksum found in CIF...........Please Check

警告原因：CIF文件中包含“_shelx_res_file”记录，即res文件的内容，但是缺少“_shelx_res_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。

PLAT013 Type_1 Check for _shelx_hkl_checksum

The supplied CIF contains a '_shelx_hkl_file' record but not a valid associated '_shelx_hkl_checksum' record. A valid pair of embedded .res and .hkl files allows the automatic creation of a .fcf file with SHELXL20xy to be used for a detailed analysis of the refinement result. A file is valid when the calculated and reported checksums are identical. Only characters with an ASCII value higher than 32 contribute to the checksum. An embedded .res file might be broken, either due to tranfer errors or to deliberate or accidental post-refinement editing of its content.

所提供的CIF包含“_shelx_hkl_file”记录，但缺失有效的相关的“_shelx_hkl_checksum”记录。一对有效的嵌入式res和hkl文件允许使用SHELXL20xy自动创建fcf文件以用于对精修结果进行细节分析。当计算和报告的校验和相同时，文件有校。只有ASCII值大于32的字符才构成校验和。嵌入的res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。

(http://journals.iucr.org/services/cif/checking/PLAT013.html)

例：PLAT013_ALERT_1_A No _shelx_hkl_checksum found in CIF...........Please Check

警告原因：CIF文件中包含“_shelx_hkl_file”记录，即hkl文件的内容，但是缺少“_shelx_hkl_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。

PLAT014 Type_1 Check for _shelxl_fab_checksum

The supplied CIF contains a '_shelx_fab_file' record but not a valid associated '_shelx_fab_checksum' record. A valid pair of embedded .res and .hkl files allows the automatic creation of a .fcf file with SHELXL20xy to be used for a detailed analysis of the refinement result. A file is valid when the calculated and reported checksums are identical. Only characters with an ASCII value higher than 32 contribute to the checksum. An embedded .res file might be broken, either due to tranfer errors or to deliberate or accidental post-refinement editing of its content.

所提供的CIF包含“_shelx_fab_file”记录，但缺失有效的相关的“_shelx_fab_checksum”记录。一对有效的嵌入式res和hkl文件允许使用SHELXL20xy自动创建fcf文件以用于对精修结果进行细节分析。当计算和报告的校验和相同时，文件有校。只有ASCII值大于32的字符才构成校验和。嵌入的res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。

(http://journals.iucr.org/services/cif/checking/PLAT014.html)

警告原因：CIF文件中包含“_shelx_fab_file”记录，即fab文件的内容，但是缺少“_shelx_fab_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，只需要从新精修生成CIF文件即可。

PLAT015 Type_5 Check for refinement reflections details (SHELXL20xy)

No embedded reflection record was found in the CIF file that was created with SHELXL20xy (or XL). SHELXL20xy automatically includes the '.hkl' file that was used in the refinement (along with the final '.res' file) as an embedded comment with the dataname '_shelx_hkl_file'. Do not change this dataname in _iucr_refine_reflections_details. Such a record is useful for archival and follow-up calculations.

在使用SHELXL20xy(或XL)生成的CIF文件中找不到嵌入的衍射点记录。SHELXL20xy自动以数据名“_shelx_hkl_file”将用于精修的hkl文件(以及最终的res文件)以嵌入式注释包含在CIF中。切勿更改_iucr_refine_reflections_details中的该数据名。这样的记录对于存档和后续计算非常有用。

(http://journals.iucr.org/services/cif/checking/PLAT015.html)

警告原因：CIF文件中未包含hkl和res文件信息，这些对审稿和后续修正是十分有用的，建议将hkl和res文件包含进CIF文件中。

解决策略：使用ShelXL2014及以上版本进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。(如果使用OLEX2的话，在Report里HKL/RES中选择Leave as is即可)。

PLAT016 Type_5 Check for refinement FAB file (SHELXL20xy)

No embedded .fab record was found in the CIF file that was created with SHELXL20xy (or XL). SHELXL20xy automatically includes the '.fab' file that was used in the refinement (along with the final '.res' & '.hkl' files) as an embedded comment with the dataname '_shelx_fab_file'. Do not change this dataname. Such a record is useful for archival and follow-up calculations.

在使用SHELXL20xy(或XL)生成的CIF文件中找不到嵌入的fab记录。SHELXL20xy自动以数据名“_shelx_fab_file”将用于精修的fab文件(以及最终的res和hkl文件)以嵌入式注释包含在CIF中。切勿更改该数据名。这样的记录对于存档和后续计算非常有用。

(http://journals.iucr.org/services/cif/checking/PLAT016.html)

警告原因：CIF文件中未包含fab文件信息，这对审稿和后续修正是十分有用的，建议将fab文件包含进cif文件中。(fab文件在SQUEEZE里使用较多)

解决策略：使用ShelXL2014进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。(如果使用OLEX2的话，在Report里HKL/RES中选择Leave as is即可)。

PLAT017 Type_1 Check the Consistency of Scattering Type

Check for the correct scattering type assignment to this atom.

检查原子的散射类型是否正确。

(http://journals.iucr.org/services/cif/checking/PLAT017.html)

警告原因：原子的散射类型有误。

解决策略：一般不会出现，注意区分是中子衍射还是X射线衍射即可。

PLAT018 Type_1 Check _diffrn_measured_fraction_theta_max and full identical

The reported value of _diffrn_measured_fraction_theta_full is not equal to the reported value of _diffrn_measured_fraction_theta_max with _diffrn_reflns_theta_max and _diffrn_reflns_theta_full reported as equal.

CIF中“_diffrn_reflns_theta_max”和“_diffrn_reflns_theta_full”相等，但是“_diffrn_measured_fraction_theta_max”和“_diffrn_measured_fraction_theta_full”不相等。

(http://journals.iucr.org/services/cif/checking/PLAT018.html)

例：PLAT018_ALERT_1_C _diffrn_measured_fraction_theta_max .NE. *_full ! Check

警告原因：CIF中“_diffrn_reflns_theta_max”和“_diffrn_reflns_theta_full”相等，但是“_diffrn_measured_fraction_theta_max”和“_diffrn_measured_fraction_theta_full”不相等。

解决策略：一般不会出现，多数是手动填写CIF时填写错误所致。改成正确的数值即可。

PLAT019 Type_1 Check _diffrn_measured_fraction_theta_max/full consistency

The reported value of _diffrn_measured_fraction_theta_full is less than the reported value of _diffrn_measured_fraction_theta_max. Their ratio is reported when less than 1.0. When theta_full is less than theta_max such a value indicates that there are relatively more reflections missing at lower resolution. This ALERT can easily be addressed by updating the reported '*_full' values with the corresponding '*_max' values in the CIF.

_diffrn_measured_fraction_theta_full报告值比_diffrn_measured_fraction_theta_max报告值小。它们的比值小于1.0时将其报告出来。当theta_full小于theta_max这样一种情况出现时，表明在低分辨率处缺少相对较多的衍射点。通过使用CIF中相应的“*_max”值来更新报告的“*_full”值，可以轻松解决此警告。

(http://journals.iucr.org/services/cif/checking/PLAT019.html)

警告原因：一般来说“_diffrn_measured_fraction_theta_full”要大于等于“_diffrn_measured_fraction_theta_max”。当“_diffrn_measured_fraction_theta_full”小于“_diffrn_measured_fraction_theta_max”表明低角度衍射点有较大量的丢失。使用omit或者shel命令删(坏)点过多。

解决策略：不用或者减少删(坏)点数量。重新还原数据或者重新收集数据。

补充知识：

Cif项：_diffrn_reflns_theta_max

官方解释：Maximum theta angle in degrees for the measured intensities. Thefraction of unique reflections measured out to this angle is given by _diffrn_measured_fraction_theta_max.

中文解释：所有衍射数据的最大θ角即为_diffrn_reflns_theta_max。通过_diffrn_reflns_theta_max算出的数据完整度即为_diffrn_measured_fraction_theta_max。

Cif项：_diffrn_reflns_theta_full

官方解释：The theta angle (in degrees) at which the measured reflection countis close to complete. The fraction of unique reflections measured out to thisangle is given by _diffrn_measured_fraction_theta_full.

中文解释：衍射数据接近完整时的θ角即为_diffrn_reflns_theta_full。通过_diffrn_reflns_theta_full算出的数据完整度即为_diffrn_measured_fraction_theta_full。按照定义，_diffrn_reflns_theta_full会小于等于_diffrn_reflns_theta_max。按照定义，当衍射数据合格时，_diffrn_measured_fraction_theta_full会大于等于_diffrn_measured_fraction_theta_max；当小于时，会报PLAT019的Alert。

PLAT020 Type_3 Check Rint

The value of Rint (i.e. _diffrn_reflns_av_R_equivalents) should normally be considerably less than 0.12 and in the order of magnitude of the reported R-values. Rint may be relatively meaningless when based on a very limited number of averaged data. Higher values should be accompanied by a suitable explanation in the _publ_section_exptl_refinement section. However, authors should first ensure that there are not overlooked problems associated with the data or the space-group. Elevated values for _diffrn_reflns_av_R_equivalents may be indicative of a need to recollect the data from a crystal of higher quality or that there is a problem with the data treatment. Consider the following

(a) The absorption corrections are inadequate or inappropriate.

(b) The overall quality of the data may be poor due to the crystal quality.

(c) The crystal is very weakly diffracting, so that a large proportion of essentially "unobserved" reflections are being used in the refinement. You should consider using a better crystal or a data collection at low temperature and/or, if the compound is organic, using Cu radiation.

(d) You are working in the wrong crystal system or Laue group.

(e) You have only a very small number of equivalent reflections, which may lead to artificially high values of _diffrn_reflns_av_R_equivalents

Note that if _diffrn_reflns_av_sigmaI/netI is also large, the quality of the data should be considered to be suspect.

Rint值(即diffrn_reflns_av_R_equivalents)一般来说应小于0.12，并且应为报告的R值相当的数量级。当基于非常有限数量的平均数据时，Rint可能相对没有意义(Rint值是对衍射数据的统计值，当数据冗余度低时Rint值意义不大)。当Rint值较大时，需要在CIF中_publ_section_exptl_refinement部分进行合理解释。但是，作者应首先判断数据本身和空间群是否存在易被忽视的问题。Rint高表明需用高质量的晶体重新收集数据或者表明数据处理有问题。当Rint高时可从如下方面考虑：

(a)吸收校正未做或不合适。

(b)由于晶体质量一般导致数据质量差

(c)晶体本身衍射能力弱，大量“不可见”衍射点被用于精修过程。建议采用更好的晶体在低温下收集数据，如果化合物为有机物，采用Cu靶进行测试。

(d)晶系或者Laue群定错。

(e)等效点少或者冗余度低可能会导致Rint值高。

注意当_diffrn_reflns_av_sigmaI/netI值高时，数据质量可能很差。

(http://journals.iucr.org/services/cif/checking/PLAT020.html)

警告原因：Rint值超出预期范围。

解决策略：首先确认晶系和Laue群。再尝试用Shel 999 0.84 截断部分高角度的点。再尝试重新还原和校正数据。如果都不行就只能重新挑选质量好的晶体在低温下用Cu靶收集数据了。