CheckCIF-CHEMS01

PROC-NAME: CHEMS01 Type_1

PURPOSE: To check that the _chemical_formula_sum is properly constructed. i.e. C H followed by alphabetic.

PROCEDURE:

Read the _chemical_formula_sum and check that the formula is in the order, carbon count, hydrogen count followed by the other elements in alphabetic order.

IF _chemical_formula_sum contains an invalid character then issue ALERT B

        "Alert B The sum formula contains an invalid character."

IF _chemical_formula_sum contains more than one moiety then issue ALERT A

        "Alert A The sum formula contains more than one moiety."

IF _chemical_formula_sum contains an invalid element symbol then issue ALERT A

        "Alert A The sum formula contains an invalid element symbol."

IF _chemical_formula_sum contains elements in the wrong order then issue ALERT B

        "Alert B The sum formula contains elements in the wrong order.

Sequence must be C, H, then alphabetical for organics or metal-organics."

OR

        "Alert B The sum formula contains elements in the wrong order. Sequence must alphabetical for inorganics."

        The _chemical_formula_sum must contain just one sequence of elements (i.e. not separated into moieties) in the order C, H, then alphabetical. Do not use any special formatting characters, such as subscripts (e.g. C10 H20 is correct, C~10~ H~20~ is not). There is no space between an element and its count, but there is a space before the next element. Enclose the string in quotes.

        Example:

        _chemical_formula_sum    'C18 H19 N7 O8 S'

(http://journals.iucr.org/services/cif/checking/CHEMS_01.html)

目的: 检查分子式总和(_chemical_formula_sum)格式是否正确，例如C H是否按字母顺序排列

读取_chemical_formula_sum并检查其顺序、碳计数、氢计数以及其他元素是否按字母顺序排列。

若_chemical_formula_sum包含无效字符，则发布B类警告："Alert B The sum formula contains an invalid character."

若_chemical_formula_sum包含不止一个部分，则发布A类警告："Alert A The sum formula contains more than one moiety."

若_chemical_formula_sum包含无效元素符号，则发布A类警告："Alert A The sum formula contains an invalid element symbol."

若_chemical_formula_sum中有元素排列顺序错误，则发布B类警告："Alert B The sum formula contains elements in the wrong order. Sequence must be C, H, then alphabetical for organics or metal-organics."或者"Alert B The sum formula contains elements in the wrong order. Sequence must alphabetical for inorganics."

        分子式总和(_chemical_formula_sum)必须只包含一个连续(例入不被分成多个部分)的顺序为C、H然后按字母顺序排列的一系列元素。不要使用任何特殊的格式化符号，例如下标(如C10 H20为正确格式；C~10~ H~20~为错误格式)。元素与其计数之间没有空格，但在下一个元素之前有一个空格。用引号将字符串括起来。

        例如：

        _chemical_formula_sum    'C18 H19 N7 O8 S'

例：CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.

            H precedes Cd

            Sequence must be alphabetical for inorganic structures.

警告原因：化学式中元素排列顺序不正确。

解决策略：无机物通常是按照字母表顺序排列的，有机物/金属有机配合物的顺序是：C，H，然后按字母顺序排列。