PROC-NAME: HYDTR01 Type_1

PURPOSE: Check that the value of _refine_ls_hydrogen_treatment is recognised.

CHECKLIST:

? ? ? ? refall (all H parameters refined)

? ? ? ? refxyz (only H coordinates refined)

? ? ? ? refU (only H U values refined)

? ? ? ? noref (no H parameters refined)

? ? ? ? undef (H parameters not determined)

? ? ? ? constr (H sites constrained by attached site)

? ? ? ? none

? ? ? ? mixed

Otherwise issue ALERT C

? ? ? ? ?"Alert C The hydrogen treatment doesn't match a standard keyword"

n.b. "see text" and "riding" have been allowed even though these do not comply with the current CIF-dictionary.

IF extra text is found in the field (i.e. over and above the keyword) issue a General ALERT

? ? ? ? ?"Extra text has been found in the _refine_ls_hydrogen_treatment field. Explanatory text should be in the _publ_section_refinement field."

? ? ? ? _refine_ls_hydrogen_treatment must ONLY be one of the following keywords (do not add extra text to this field):

? ? ? ? refall

? ? ? ? refxyz

? ? ? ? refU

? ? ? ? noref

? ? ? ? undef

? ? ? ? constr

? ? ? ? none

? ? ? ? mixed

? ? ? ? You cannot use multiple keywords to depict a variety of methods - use 'mixed' instead.

? ? ? ? For a riding refinement, use 'constr'.

? ? ? ? By default, SHELXL inserts 'mixed' in EVERY case. Please ensure that you edit this item to represent the actual H-atom treatment used.

? ? ? ? Additional descriptive text, if required, should be placed in the _publ_section_exptl_refinement section.

(http://journals.iucr.org/services/cif/checking/HYDTR_01.html)

目的：檢查_refine_ls_hydrogen_treatment值是否可識別。

檢查列表：

? ? ? ? refall (精修氫原子所有參數(shù))

? ? ? ? refxyz (僅精修氫原子坐標)

? ? ? ? refU (僅精修氫原子的U)

? ? ? ? noref (不精修氫原子參數(shù))

? ? ? ? undef (氫原子參數(shù)未確定)

? ? ? ? constr (氫原子位置由其母體原子位置所限制)

? ? ? ? none

? ? ? ? mixed

若非上述關鍵詞之一則發(fā)布C級警告

? ? ? ?? "Alert C The hydrogen treatment doesn't match a standard keyword"

n.b. "see text" and "riding" have been allowed even though these do not comply with the current CIF-dictionary.

若該字段出現(xiàn)額外文本(即超出上述關鍵詞范圍)則發(fā)布一般警告

? ? ? ? ?"Extra text has been found in the _refine_ls_hydrogen_treatment field. Explanatory text should be in the _publ_section_refinement field."

? ? ? ? _refine_ls_hydrogen_treatment必須僅為下列關鍵詞之一(切勿在該字段添加額外文本)：

? ? ? ? refall

? ? ? ? refxyz

? ? ? ? refU

? ? ? ? noref

? ? ? ? undef

? ? ? ? constr

? ? ? ? none

? ? ? ? mixed

? ? ? ? 切勿使用多個關鍵詞來描述多種方法，使用“mixed”代替即可。

? ? ? ? 對于騎式精修，使用“constr”。

? ? ? ? SHELXL在每種情況下默認插入“mixed”。請確保編輯此條目以表示實際使用的氫原子處理方法。

? ? ? ? 如有需要，其他說明性文本應置于_publ_section_exptl_refinement部分。

警告原因：氫原子處理方法關鍵詞無法被CheckCIF識別。

解決策略：根據實際情況從上述八個關鍵詞中選其一填入CIF文件_refine_ls_hydrogen_treatment條目，如有其他情況需要說明，則填在_publ_section_exptl_refinement條目。