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CheckCIF-CHEMS02

2020-05-03 13:39 作者:DJ_Tokyo  | 我要投稿

PROC-NAME: CHEMS02 Type_1

PURPOSE: To check that the stated category _publ_requested_category is consistent with the chemical formula of the compound.

PROCEDURE:

? ? ? ? 1. If compound contains no C then inorganic.

? ? ? ? 2. If compound contains C but no H, probably inorganic.

? ? ? ? 3. If compound contains C, H and a metal then metalorganic.

? ? ? ? 4. If compound contains C, H and no metal then organic.

IF the _publ_requested_category doesn't match the deduced category then issue a General ALERT for author to cross check

? ? ?? "Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI for inorganic; FM or CM for metal-organic; FO or CO for organic."

(http://journals.iucr.org/services/cif/checking/CHEMS_02.html)

目的: 檢查所聲明的類別_publ_requested_category與化合物化學(xué)式是否一致。

_publ_requested_category與推導(dǎo)出的類別不匹配,則發(fā)出一般警告,讓作者進行交叉檢查。

? ? ? ? "Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI for inorganic; FM or CM for metal-organic; FO or CO for organic."

警告原因:所聲明的類別_publ_requested_category與化合物化學(xué)式不一致。

解決策略:按給定類別更正即可。


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