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Mr.安德森

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[交流] 如何修改这些数据？？？已有2人参与

Cl1 Cl -0.17858(6) -0.11323(5) 0.21956(4) 0.01619(11) Uani 1 2 d . . .
这是原始数据。。。。。
修改意见是The coordinates you give for the Cl atom, -0.17858(6) -0.11323(5) 0.21956(4),
lie outside the central unit cell because two of them have negative values.
It is Acta Cryst policy that the atoms whose coordinates are given should be the
atoms that are directly bonded to each other to form a strongly bonded group
(e.g., the Ca complex).  The center of this complex (in this case the Ca atom),
should have coordinates lying between 0 and 1 as is the case for the coordinates
given above.  However, the Cl atom is not part of this group, so the Cl atom
should also have coordinates that lie within the unit cell, i.e., all its
coordinates should lie between 0 and 1.  To make this change you would normally
add 1 to the x and y coordinates, but if you do that, the symmetry operations
you give in the list of hydrogen bonds will not be correct, and you will need to
redeterming what these operations are.

O3 H0A 0.819(19) . ?
O3 H0B 0.817(17).

The standard uncertainties of the next two items should be about twice as large.

这两处没有看懂，请高手帮忙解决下，谢谢！！！！

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