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xjli20041997

至尊木虫 (文坛精英)

俺终于有了VIP……

[求助] 有完整cif,但重新编号后无法check

请教高手们,用旧的(名称为:L-O),但编号是乱的cif检测完全没有问题,正常检测完成。但用新的(名称为:L-N),编号更新过的cif检测就通过不了,出现如下错误——
You have not supplied any structure factors. As a result the full set of tests cannot be run.
Syntax problems

Your CIF has syntax errors as listed below. No further checks will be performed. Please fix and recheck your CIF.
ERROR: Number of loop elements not multiple of packetsize at line 602
>>> "_diffrn_reflns_theta_full"
*** A loop_ header defines a list of datanames. The values following this
    header are assigned in sequence with the datanames in the header, so
    each packet of information (or row in the table of values defined by the
    loop structure) must have the same number of values as there are datanames
    declared in the loop header. Common reasons for this error include:
    omission of a value where the associated data are absent (insert . or ?
    as placeholders); numeric values where the standard uncertainty (or e.s.d)
    has come adrift from its associated value (e.g. 10.925 (2)); multi-word
    phrases or text entries that are not properly delimited with quote marks
    or initial semicolons.
!   NOTE: the problem may lie in the loop prior to the indicated line number.
Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry
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  • 附件 1 : L-O.cif
  • 2018-07-06 15:15:38, 23.45 K
  • 附件 2 : L-N.cif
  • 2018-07-06 15:15:46, 21.99 K

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congcong0325

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打开res,更改完编号后refine

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2楼2018-07-06 16:35:50
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xjli20041997

至尊木虫 (文坛精英)

俺终于有了VIP……

送红花一朵
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2楼: Originally posted by congcong0325 at 2018-07-06 16:35:50
打开res,更改完编号后refine

你好!但我这里有个情况是:旧的(名称为:L-O)cif是经过别人帮忙精修过的,怀疑是里面加了什么命令之类,在res里重新编号后,再refine可能会导致一些问题,最终生成的新的(名称为:L-N)cif在check时,出现Syntax problems……
荷风送香气,竹露滴清响。轻轻资质淡涓涓,点缀园池亦可怜!
3楼2018-07-06 17:01:58
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