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enihc

木虫 (小有名气)

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[交流] 【求助】求教对CIF文件中2个A类错误的解释已有4人参与

我的CIF文件有两个A类错误，问了一个解晶体结构的老师，他说这是由于在做吸收校正时没有考虑晶体形貌而产生的（测试晶体尺寸为0.50mm*0.12mm*0.02mm），是这样的吗？

Alert level A
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
         Absolute value of the parameter shift to su ratio given 5.305
         Additional refinement cycles may be required.
Author Response: The mophorlogy of single crystal was not considered during empirical \ absorption correction.

PLAT080_ALERT_2_A Maximum Shift/Error ............................    5.30
Author Response: The mophorlogy of single crystal was not considered during empirical \ absorption correction.

GOOF值和R因子如下。如果我想使用这个CIF，我该如何在CIF中解释上面这两个A类错误呢？（给出的Response是我拟写的内容）请各位老师和高手指点迷津！谢谢大家！

_refine_ls_R_factor_all          0.0314
_refine_ls_wR_factor_ref       0.0786
_refine_ls_goodness_of_fit_ref 1.044

另外，还有7个C类错误和10个G类错误，需要怎么处理它们呢？我可以不管C和G么？

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......    0.97
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Al2 --  N5    ..    5.67 su
PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating....       N3
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............    0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...       ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..       ?

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
         _chemical_formula_sum and the formula from the _atom_site* data.
         Atom count from _chemical_formula_sum:Al1.5 N9.5 Nd1 O0.5 Si5.5
         Atom count from the _atom_site data:  Al1.18 N9.6 Nd1.0014 O0.4 Si5.
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
         symmetry error - see SYMMG tests
         From the CIF: _cell_formula_units_Z 4
         From the CIF: _chemical_formula_sum  Al1.5 N9.50 Nd O0.50 Si5.50
         TEST: Compare cell contents of formula and atom_site data

         atom Z*formula  cif sites diff
         Al       6.00    4.72 1.28
         N       38.00    38.40 -0.40
         Nd       4.00    3.99 0.01
         O       2.00    1.60 0.40
         Si       22.00    23.28 -1.28
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................    32.00 Perc.
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature       293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature       293 K
PLAT793_ALERT_4_G The Model has Chirality at Si2    (Verify) ....       S
PLAT793_ALERT_4_G The Model has Chirality at Si3    (Verify) ....       R
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....       !

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