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xner兌換貴賓
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[交流]
【求助】幾個B類和C類錯誤
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CIF在線檢測出現(xiàn)幾個錯誤，幫忙給改下呢，金幣不多，希望大家?guī)蛶兔Π�！CIF在線檢測PDF文件已上傳。http://d.namipan.com/d/2c9058fdf ... c0e7643eb76e0460100 B類錯誤： PLAT250 -------------------------------------------------------------------------------- PLAT250 Type_2 Test for unusual anisotropic average UIJ -------------------------------------------------------------------------------- An average value of the U(i,j) tensor of the asymmetric unit of a residue is calculated. An ALERT is generated when the corresponding U3/U1 ratio deviates significantly from 1.0. Large values of this ratio should be taken as an indication of possible systematic errors in the data or errors in the model. Visual inspection of an ORTEP plot will show that many displacement ellipsoids have their major axis pointing in the same direction. 幾個C類錯誤： Alert1C PROC-NAME: ABSTY02 Type_1 PURPOSE: To check that _exptl_absorpt_correction_type contains some reference text. PROCEDURE: TEST IF _exptl_absorpt_correction_type !~ 'Ref:' OR _exptl_absorpt_process_details is missing issue ALERT C "Alert C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field." A literature citation to the absorption correction method must be provided. However, do not append this to the keyword given with _exptl_absorpt_correction_type. There is a separate data name entry for the citation which is _exptl_absorpt_process_details. The citation should be in parentheses in the usual citation format. Example: _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' ALERT2C PLAT220 Type_2 Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent -------------------------------------------------------------------------------- This test reports on a larger than usual U(eq) range for the specified element type in the non-solvent/anion part of the structure. Too high or too low Ueq's may be an indication for incorrectly identified atomic species (i.e. O versus N). PLAT366 Type_2 Test for short C? - C? (Angstrom Difference) XRAY: 1.50 -------------------------------------------------------------------------------- Large deviations from generally accepted values may indicate model problems, over refinement etc. Default C?-C? = 1.50 Ang. (X-Ray) value from Ladd & Palmer, Structure Determination by Xray Crystallography (1985). This ALERT may also arise when the hybridisation at least one atom is not recognized. PLAT601 Type_2 Test for (Unreported) solvent accessible voids -------------------------------------------------------------------------------- Crystal structures in general do not contain large solvent accessible voids in the lattice. Most structures lose their long-range ordering when solvent molecules leave the crystal. Only when the remaining network is strongly bonded (e.g. zeolites and some hydrogen bonded networks) the crystal structure may survive. Residual voids in a structure may indicate the omission of (disordered) density from the model. Disordered density may go undetected when smeared since peak search programs are not designed to locate maxima on density ridges. The presence or absence of residual density in the void may be verified on a printed/plotted difference Fourier map or with PLATON/SQUEEZE. Voids of 40 Ang**3 may accommodate H2O. Small molecules such as Tetrahydrofuran have typical volumes in the 100 to 200 Ang**3 range. This test reports the volume of the largest solvent accessible void in the structure. A paper reporting a crystal structure with a significant solvent accessible void should at the least discuss the issue. PLAT244 Type_4 Test for unusually low solvent U(eq) as compared with bonded neighbors -------------------------------------------------------------------------------- The U(eq) value of an atom in the solvent or ion is compared with the average U(eq) for non-hydrogen atoms bonded to it. Large differences may indicate that the wrong atom type was assigned (e.g. N instead of O). False alarms may occur for terminal groups such as the t-butyl moiety. [ Last edited by xner on 2010-9-27 at 11:38 ] |
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