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1、checkClF/PLATON reportNo syntax errors found.C|F dictionary| Intepreting this reportDatablock: 4-926Bond precisi on:C-C = 0.0104 AWavele ngth=0.71073c=15.512 (2) gamma=90Cell:a=8.1996(12)b=24.564CalculatedReportedVolume3107.9(8)3107.9(8)Space groupP 21/cP2(1)/cHall group-P 2ybc?Moiety formulaC25 H36
2、 B Ir N6 O4, C H2C25 H36 B Ir N6 O4, C H2Cl2Cl2Sum formulaC26 H38 B Cl2 Ir N6 O4C26 H38 B Cl2 Ir N6 O4Mr772.55772.53Dx,g cm-31.6511.651Z44Mu (mm-1)4.5094.509F0001536.01536.0F0001532.02h,k,lmax11,34,2111,34,21Nref90728739Tmi n,Tmax0.258,0.6970.280,0.700Tmi n0.258alpha=90beta=95.884(3)Correction metho
3、d= MULTI-SCANTheta(max)= 30.010Data complete ness= Ratio = 0.963R(reflectio ns)= 0.0536( 6904)wR2(reflectio ns)= 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.A
4、lert level B|PLAT366_ALERT_2_BShort? 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 1.10Tmin and Tmax reported: 0.2800.700Tmin and Tmax expec
5、ted: 0.2500.697RR =1.114Please check that your absorption correction is appropriate.Author Resp on se: The absorpti on correctti on (SADABS, multi-sca n) was found to be appropriate, PLATON n ecessarily overestimates absorpti on effects.PLATU29_ALERT_3_C_diffrn_measuredraction_theta_full Low0.96Auth
6、or Response: Due to broad reflections, some of them had to be removed because of in acceptable disagreeme nt with equivale nts.|PLAT220_ALERI_2_C Large Non-Solvent C Ueq(max)/Ueq(min) .2.55 RatioAuthor Response: Remote terminations of a Ir complex with higher mobility.|PLAT222_ALER_3_C Large Non-Sol
7、vent H Ueq(max)/Ueq(min) .3.18 RatioAuthor Response: Remote terminations of a Ir complex with higher mobility.|PLAT232_ALERT_2_CHrshfeld Test Diff (M-X) Ir - C51.7.22 suAuthor Resp on se: Moderate data quality in con text with desolvati on and Ir as heavy atom.PLAT342_ALERT_3_C Low Bond Precision on
8、 C-C bonds (x 1000) Ang .10Author Resp on se: Moderate data quality in con text with desolvati on and Ir as heavy atom.|PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .51.00 A*3Author Resp on se: The structure contains con ti nu ous cha nn els exte nding at x,0.5,0 and x,0,0.5 alon
9、g the a-axis. These cha nn els are loosely filled with comparatively well ordered CH2Cl2. The rema ining voids betwee n the CH2Cl2 molecules (51 %AA3A per cavity, four equivale nt cavities per unit cell) might be suitable to take up further solve nt (crystals from CH2Cl2 / pentan e), but none was se
10、e n in differe nee Fourier syn theses and squeez ing with program PLATON did not give sig nifica nt improveme nt or cha nge.pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)30 ALERT level A 1 ALERT level B8 ALERT level C 0 ALERT level GIn general: serious problem Potentially serious problem
11、Check and explain General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data4 ALERT type 2 Indicator that the structure model may be wrong or deficient4 ALERT type 3 Indicator that the structure quality may be low1 ALERT type 4 Improvement, methodology, query or
12、suggestion0 ALERT type 5 Informative message, checkDatablock: 6-897S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)3S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)3Bond precisi on:C-C = 0.0086 AWavele ngth=0.71073S = 0.996Npar= 345pLAl/20_ALERl_
13、4_C Npmber of Unusual/Non-Standard Label(s)3S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)3Cell:a=13.7032(12)b=13.9350(12)alpha=90beta=90CalculatedVolume2894.3Space groupP 21 21 21Hall groupP 2ac 2abMoiety formulaC23 H32 B Cl Ir N7 O4Sum formulaC23 H32 B Cl Ir N7 O4Mr709
14、.04Dx,g cm-31.627Z4Mu (mm-1)4.745F0001400.0F0001395.42h,k,lmax19,19,21Nref4696(8475)Tmi n,Tmax0.418,0.566Tmi n0.063Correcti on method=MULTI-SCANc=15.1568(14) gamma=90Reported2894.3 P2(1)2(1)2( ?C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4 709.02 1.62744.7451400.019,19,21 8304 0.330,0.570Theta(max)= 30
15、.040Data complete ness= 1.77(0.98)S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)3S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusual/Non-Standard Label(s)3R(reflectio ns)= 0.0381( 6683) wR2(reflectio ns)= 0.0680( 8304)S = 0.996Npar= 345pLAl/20_ALERl_4_C Npmber of Unusu
16、al/Non-Standard Label(s)3S = 0.996Npar= 345The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-levelClick on the hyperlinks for more details of the test.Alert level A|PLAI222_aleri_3_a L?rge Non-Solvent H Ueq(max)/Ueq(min) .6.11 RatioAuthor Respo nse: One
17、term inal COOMe group (C54, 058, 059, C510) is somewhat mobile despite low temperature measurement at 173K. This is probably in con text with a solve nt content of the crystal largely lost prior to X-ray data collecti on (see below).Alert level BPLAI220_ALERI_2_B Lqrge Non-Solvent C Ueq(max)/Ueq(min
18、) .4.21 RatioAuthor Respo nse: One term inal COOMe group (C54, 058, 059, C510) is somewhat mobile despite low temperature measurement at 173K. This is probably in con text with a solve nt content of the crystal largely lost prior to X-ray data collecti on (see below).Alert level C|PLAT342_ALERT_3_C
19、Low Bond Precision on C-C bonds (x 1000) Ang .9Author Respo nse: One term inal COOMe group (C54, O58, O59, C510) is somewhat mobile despite low temperature measurement at 173K. This is probably in con text with a solve nt content of the crystal largely lost prior to X-ray data collecti on (see below
20、).|PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .58.00 A*3Author Resp on se: The structure was appare ntly a solvate, crystallized from dichlorometha ne / pentane, and has largely lost the solve nt prior to X-ray measureme nt duri ng tran sport. 4 separate symmetry equivale nt so
21、lve nt cavities of 58.00 A*3 each exist in the unit cell. Application of procedure SQUEEZE (program PLATON) did not bring about a sig nifica nt improval of refinement results and therefore was not retained for the final refinement. The compo und is therefore con sidered as a DESOLVATE with no solve
22、nt content given in chemical formula and quantities derived thereof.PLAT720_ALERT_4_C Nmber of Unusual/Non-Standard Label(s)4Alert level GREFLT03_ALERT_4_G P|lease check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_expt
23、l_refinement section of the submitted CIF.From the CIF: _diffrn_reflns_theta_max 30.04From the CIF: _reflns_number_total8304Count of symmetry unique reflns 4696 Completeness (_total/calc) 176.83% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3608 Fraction of Friede
24、l pairs measured 0.768 Are heavy atom types ZSi present yesAuthor Response: The estimate ic correct. Note that the compound was a racemate which crystallized in a chiral space group. Absolute configuration is therefore not of importa nee.1ALERT level A=In general: serious problem1ALERT level B=Poten
25、tially serious problem3ALERT level C=Check and explain1ALERT level G=General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data2 ALERT type 2 Indicator that the structure model may be wrong or deficient2 ALERT type 3 Indicator that the structure quality may be lo
26、w2 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkPublication of your CIF in IUCr journalsA basic structural check has bee n run on your CIF. These basic checks will be run on allCIFs submitted for publication in IUCr journals ( Acta Crystallograph
27、ica , Journal of Applied Crystallography , Jour nal of Syn chrotr on Radiati on ); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that fQll publication checks are| run on the final vers ion of your CIF prior to submissi on.Publicati on of your CIF in
28、other journalsPlease refer to the Notes for Authors of the releva nt jour nal for any special in struct ions relati ng to CIF submissi on.PLATON versio n of 09/07/2006; check.def file versio n of 27/06/2006Datablock 4-926 - ellipsoid plotNOMOVE FORCEDPROBfl- 50CL5C33飞mi4-926 P2(lJ/cFIE弘 005 XDatablock 6-897 - ellipsoid plotNOMDVE FORCEDPROBA- 506-&9T7= Q.OARES= -6 X