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fancy324106

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OMIT has been used for a number of reflections but not due to an obvious reason (e.g. shadowed by beamstop). This should be commented on in the CIF / SI.
Restraints/constraints have been Extensively used as visible from CIF. This should be rationalized in detail in the SI. The generic text block on page S3 is insufficient.
Excerpt from CIF: "DFIX 1.22 C88 O15
ISOR 0.001 0.002 Cu3
DFIX 1.36 C88 N9'
DANG 2.46 C88 C89
DANG 2.45 C88 C90
DFIX 1.45 N9' C89
DFIX 1.46 N9' C90
SADI N9' C89 N9' C90
FLAT O15 N9' C88 C89 C90
SIMU O15 N9' C88 > C90
RIGU O15 N9' C88 > C90
DFIX 1.22 C85 O14
DFIX 1.36 C85 N7
DANG 2.46 C85 C86
DANG 2.45 C85 C87
DFIX 1.45 N7 C86
DFIX 1.46 N7 C87
SADI N7 C86 N7 C87
FLAT O14 N7 C85 C86 C87
SIMU O14 N7 C85 > C87
RIGU O14 N7 C85 > C87
DFIX 1.22 C88' O15'
DFIX 1.36 C88' N9
DANG 2.46 C88' C89'
DANG 2.45 C88' C90'
DFIX 1.45 N9 C89'
DFIX 1.46 N9 C90'
SADI N9 C89' N9 C90'
FLAT O15' N9 C88' C89' C90'
SIMU O15' N9 C88' > C90'
RIGU O15' N9 C88' > C90'
DFIX 1.22 C85' O14'
DFIX 1.36 C85' N7'
DANG 2.46 C85' C86'
DANG 2.45 C85' C87'
DFIX 1.45 N7' C86'
DFIX 1.46 N7' C87'
SADI N7' C86' N7' C87'
FLAT O14' N7' C85' C86' C87'
SIMU O14' N7' C85' > C87'
RIGU O14' N7' C85' > C87'
DELU 0.005 0.005 Cu1
SIMU 0.005 0.01 2 Cu1
DFIX 2.10 0.02 H7B H13D"
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HDJ_Tokyo

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2Â¥2025-05-05 20:46:17
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fancy324106

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2Â¥: Originally posted by HDJ_Tokyo at 2025-05-05 20:46:17
OMITµô´óÁ¿µã£¬¼ÓÉÏÕâô¶àÏÞÖÆ£¬¿´À´ÄãµÄÊý¾Ý²»Ì«ºÃ°¡

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3Â¥2025-05-06 19:21:50
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HDJ_Tokyo

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
3Â¥: Originally posted by fancy324106 at 2025-05-06 19:21:50
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...

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