CIF常见错误及应对策略

checkCIF/PLATON reportNo syntax errors found. CIF dictionary Interpreting this reportDatablock: 4-926 Bond precision:C-C = 0.0104 AWavelength=0.71073Cell:a=8.1996(12)b=24.564(4)c=15.512(2)alpha=90beta=95.884(3)gamma=90CalculatedReportedVolume3107.9(8)3107.9(8)Space groupP 21/c P2(1)/c Hall group-P 2ybc ? Moiety formulaC25 H36 B Ir N6 O4, C H2 Cl2C25 H36 B Ir N6 O4, C H2 Cl2Sum formulaC26 H38 B Cl2 Ir N6 O4C26 H38 B Cl2 Ir N6 O4Mr772.55772.53Dx,g cm-31.6511.651Z44Mu (mm-1)4.5094.509F0001536.01536.0F000’1532.02h,k,lmax11,34,2111,34,21Nref9072 8739 Tmin,Tmax0.258,0.6970.280,0.700Tmin’0.258Correction method= ’MULTI-SCAN’ Data completeness= Ratio = 0.963Theta(max)= 30.010R(reflections)= 0.0536( 6904)wR2(reflections)= 0.1269( 8739)S = 1.043Npar= 369The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test. Alert level BPLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C53 - C54 ... 1.29 Ang.Author Response: C53-C54 is a eta2-bonded olefin ligand with C(sp2)=C(sp2) disposition. Alert level CABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.280 0.700 Tmin and Tmax expected: 0.250 0.697 RR = 1.114 Please check that your absorption correction is appropriate.Author Response: The absorption correcttion (SADABS, multi-scan) wasfound to be appropriate, PLATON necessarily overestimates absorption effects.PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96Author Response: Due to broad reflections, some of them had to be removedbecause of inacceptable disagreement with equivalents.PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 RatioAuthor Response: Remote terminations of a Ir complex with higher mobi...