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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" ·¢×ÔСľ³æÊÖ»ú¿Í»§¶Ë |
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2Â¥2025-05-05 20:46:17
fancy324106
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