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[求助]
checkcif检索错误A，B，C，G如何消除 已有1人参与
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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
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4楼2017-09-15 18:41:55
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