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liutaone

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[交流] 呼唤xi2004：cifcheck很多的警告，请问结构还要怎么精修

我这个晶体是通过固态反应得到的，晶体质量不好，收了几次了也都这样。请问目前怎么做能尽量减少警告，有的能解释下也行。现在文章在修改中，编辑能重新修下这个结构。
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......    0.78
PLAT213_ALERT_2_A Atom N8    has ADP max/min Ratio .............    7.90 prola
PLAT213_ALERT_2_A Atom C12    has ADP max/min Ratio .............    8.60 prola
PLAT213_ALERT_2_A Atom C17    has ADP max/min Ratio .............    5.10 prola
PLAT220_ALERT_2_A Large Non-Solvent N    Ueq(max)/Ueq(min) ...    6.33 Ratio
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .    253.00 A**3
--------------------------------------------------------------------------------Alert level B
REFLT03_ALERT_1_B  Reflection count < 90% complete (theta max?)
         From the CIF: _diffrn_reflns_theta_max          23.25
         From the CIF: _diffrn_reflns_theta_full       23.25
         From the CIF: _reflns_number_total             2432
         TEST2: Reflns within _diffrn_reflns_theta_max
         Count of symmetry unique reflns       2740
         Completeness (_total/calc)          88.76%
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
         non-centrosymmetric structure, where ZMAX > 18
         sine(theta)/lambda             0.5554
         Proportion of unique data used 1.0000
         Ratio reflections to parameters 6.2359
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
         Calculated sin(theta_max)/wavelength = 0.5554
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....    0.89
PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6]..    23.25 Deg.
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....       91 PerFi
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......       9
PLAT213_ALERT_2_B Atom N4    has ADP max/min Ratio .............    5.00 oblat
PLAT213_ALERT_2_B Atom N14    has ADP max/min Ratio .............    4.90 prola
PLAT241_ALERT_2_B Check High    Ueq as Compared to Neighbors for       Fe4
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...       27

[ Last edited by liutaone on 2009-4-23 at 09:33 ]

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