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checkcif检索错误A,B,C,G如何消除

作者 zhipengxie
来源: 小木虫 250 5 举报帖子
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我不是做单晶的,在checkcif时出现了A,B,C,G错误。希望得到大神指点。
Alert level A
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                  132
           From the CIF: _chemical_formula_weight           186.00
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    1.36   16.38
           H         1.01    2.45    2.47
           O        16.00    0.41    6.55
           Calculated formula weight               25.40
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low .      0.720 Note  
PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..    1177.76 Check
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      86.37 %   
Alert level B
SYMMS02_ALERT_1_B  The unit-cell lengths a and c should be equal for a
            rhombohedral cell
  Cell      27.9040   27.9040    6.7220
  Angles    90.0000   90.0000  120.0000
SYMMS02_ALERT_1_B  Cell angles alpha and gamma should be equal for a
            rhombohedral cell
  Cell      27.9040   27.9040    6.7220
  Angles    90.0000   90.0000  120.0000
SYMMS02_ALERT_1_B  All angles should not be 90 for a rhombohedral cell
  Cell      27.9040   27.9040    6.7220
  Angles    90.0000   90.0000  120.0000
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT148_ALERT_3_C s.u. on the      c  - Axis is (Too) Large ......      0.008 Ang.
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:C10 H18 O3
            Atom count from the _atom_site data:  C1.363636 H2.454545 O0.409090
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  132
           From the CIF: _chemical_formula_sum  C10 H18 O3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C       1320.00    180.00 1140.00
           H       2376.00    324.00 2052.00
           O        396.00     54.00  342.00
PLAT005_ALERT_5_G No Embedded Refinement Details found  in the CIF     Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.14 Check
PLAT093_ALERT_1_G No s.u.'s on H-positions, Refinement Reported as      mixed Check
PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with        R-3 Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          2 Units
PLAT398_ALERT_2_G Deviating  C-O-C  Angle from 120 Deg for O1           109.5 Degree
PLAT793_ALERT_4_G The Model has Chirality at C1      (Centro SPGR)          R Verify
And 2 other PLAT793 Alerts
More ...PLAT899_ALERT_4_G SHELXL97   is Deprecated and Succeeded by SHELXL       2016 Note

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  • leaves922

    先重找一下晶胞吧,再修其他的

  • zhipengxie

    怎么找晶胞?这晶胞不能用吗?

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