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成龙1999铁杆木虫 (职业作家)
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'Acta Crystallographica, Section E'编辑提出问题： Please complete. _vrf_PLAT_089_I ; PROBLEM : Poor Data/Parameter Ratio (Zmax. LT. 18)....7.85 RESPONSE : ????? 如何回答？ |
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zhousm
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2楼2009-10-16 21:10:37
xi2004
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成龙1999(金币+5,VIP+0):很有参考价值，谢谢 10-17 07:56
成龙1999(金币+5,VIP+0):很有参考价值，谢谢 10-17 07:56
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提示: 以 Poor Data/Parameter Ratio Response google一下， 看看人家怎么response的 举例如下: Acta Cryst. (2009). E65, m461 [ doi:10.1107/S1600536809011039 ] http://journals.iucr.org/e/issue ... hg2490checkcif.html N-(2-Ferrocenylethylidene)-4-(trifluoromethyl)aniline W. Imhof Online 28 March 2009 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.94 Author Response: The crystal was rather small and there was just no significant intensity at angles >23.29 deg. PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C8 Author Response: C8 is the carbon atom of a highly disordered CF3 group which causes the high thermal parameters of fluorine atoms and the comparatively low thermal parameters at C8. It was not possible to determine more than the reported two positions for each fluorine atom. The situation is also not improved if the fluorine atoms are refined isotropically. -------------------------------------------------------------------------------- Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5563 Author Response: The crystal was rather small and there was just no significant intensity at angles >23.29 deg. PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6].. 23.29 Deg. Author Response: The crystal was rather small and there was just no significant intensity at angles >23.29 deg. PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for F3X Author Response: C8 is the carbon atom of a highly disordered CF3 group which causes the high thermal parameters of fluorine atoms and the comparatively low thermal parameters at C8. It was not possible to determine more than the reported two positions for each fluorine atom. The situation is also not improved if the fluorine atoms are refined isotropically. -------------------------------------------------------------------------------- Alert level C Value of measurement temperature given = 183.000 Value of melting point given = 0.000 GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.785 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 23.29 From the CIF: _diffrn_reflns_theta_full 23.29 From the CIF: _reflns_number_total 2064 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2205 Completeness (_total/calc) 93.61% Author Response: The crystal was rather small and there was just no significant intensity at angles >23.29 deg. REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5563 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.7458 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 Author Response: The crystal was rather small and there was just no significant intensity at angles >23.29 deg. PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.75 Author Response: Due to the small size of the crystal intensities at higher angles were extremely low. In addition, the anisotropic refinement of the disordered CF3 group leads to more refined parameters. If these fluorine atoms are refined isotropically, data/parameter ratio of course improves, but R values increase significantly. PLAT213_ALERT_2_C Atom F2X has ADP max/min Ratio ............. 3.40 prola Author Response: F2X is part of a highly disordered CF3 substituent. It was not possible to determine more than the reported two positions for each fluorine atom. The situation is also not improved if the fluorine atoms are refined isotropically. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? -------------------------------------------------------------------------------- Alert level G PLAT301_ALERT_3_G Note Main Residue Disorder .................... 12.00 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 22.10 Deg. F1X -C8 -F1 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 31.80 Deg. F2X -C8 -F2 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 38.20 Deg. F3X -C8 -F3 1.555 1.555 1.555 |
3楼2009-10-16 23:20:42