以下所列的DIFF系列檢查條目在當(dāng)前的CheckCIF服務(wù)器列表(http://journals.iucr.org/services/cif/datavalidation.html)中已不存在，應(yīng)該已經(jīng)改用其它條目了，大家了解一下即可。

DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing

Diffractometer make and type. Replaces _diffrn_measurement_type.

警告原因：衍射設(shè)備類型缺失。

解決策略：根據(jù)實際情況填寫衍射設(shè)備類型，例如Bruker衍射儀的Bruker APEX-II CCD。

DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing

Diffractometer make and type. Replaces _diffrn_measurement_type.

DIFF005_ALERT_1_A_diffrn_measurement_method is missing

Mode of intensity measurement and scan.

DIFF019_ALERT_1_A_diffrn_standards_number is missing

Number of standards used in measurement.

DIFF020_ALERT_1_A_diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards.

DIFF022_ALERT_1_A_diffrn_standards_decay_% is missing

Percentage decrease in standards intensity

解決策略：用pcf文件中相應(yīng)的內(nèi)容替換cif文件中的“?”

將cif文件中的

_diffrn_radiation_source????? ???'fine-focus sealed tube'

_diffrn_radiation_monochromator? graphite

_diffrn_measurement_device_type? ?

_diffrn_measurement_method????? ?

改為

_diffrn_radiation_source??? ?????'fine-focus sealed tube'

_diffrn_radiation_monochromator? graphite

_diffrn_measurement_device_type? 'CCD area detector'

_diffrn_measurement_method???? 'phi and omega scans'

上面只是某個具體的例子，自己的數(shù)據(jù)還是要根據(jù)實際的儀器信息去填寫相應(yīng)的各項測試儀器信息。