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Structure factors have been supplied for datablock(s) KL_05_015

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
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Structure factor report

Datablock: KL_05_015
Bond precision: C-C = 0.0104 A Wavelength=0.71073
Cell: a=29.9967(15) b=29.9967(15) c=80.651(4)
alpha=90 beta=90 gamma=120
Temperature: 100 K
Calculated Reported
Volume 62847(7) 62847(7)
Space group R -3 c R -3 c :H
Hall group -R 3 2"c -R 3 2"c
Moiety formula C234 H144 Cu12 N24 O96 [+ solvent] C234 H144 Cu12 N24 O96
Sum formula C234 H144 Cu12 N24 O96 [+ solvent] C234 H144 Cu12 N24 O96
Mr 5590.33 5590.20
Dx,g cm-3 0.886 0.886
Z 6 6
Mu (mm-1) 0.654 0.654
F000 16992.0 16992.0
F000' 17023.64
h,k,lmax 34,34,93 34,34,93
Nref 11511 11476
Tmin,Tmax 0.932,0.945 0.791,0.879
Tmin' 0.932
Correction method= # Reported T Limits: Tmin=0.791 Tmax=0.879 AbsCorr = MULTI-SCAN
Data completeness= 0.997 Theta(max)= 24.407
R(reflections)= 0.1300( 3632) wR2(reflections)= 0.2922( 11476)
S = 1.044 Npar= 484 
The 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 B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low ..        32% Check 
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O16      --H16A     .     Please Check 
PLAT420_ALERT_2_B D-H Bond Without Acceptor  O16      --H16B     .     Please Check 

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.120
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5814
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.58 Ang-1 
PLAT082_ALERT_2_C High R1 Value ..................................       0.13 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.29 Report
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.3 Ratio 
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        3.3 Ratio 
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.3 Ratio 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         O2 Check 

And 10 other PLAT241 Alerts
More ...
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C5 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C14 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C18 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C20 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C22 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C26 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C29 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C34 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C36 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C37 Check 

PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu1 Check 

And 10 other PLAT242 Alerts
More ...
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N1 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N4 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         C4 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C19 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C21 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C23 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C27 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C30 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C31 Check 

PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.183 Check 
PLAT334_ALERT_2_C Small <C-C> Benzene Dist.   C31      -C36      .       1.36 Ang.  
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01039 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.53 Ang.  
PLAT411_ALERT_2_C Short Inter H...H Contact  H15      ..H15      .       2.11 Ang.  
                                        4/3-x,2/3-x+y,1/6-z  =     17_654 Check 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -64.230 Report

And 2 other PLAT905 Alerts
More ...
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -6.767 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.357 Report

PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.581         34 Report
               -3  8  1, -11 11  2,  -4 12  2,  -7  8  3,  -1  4  4,   0  5  4, 
               -2  6  4, -10 13  4,  -5  6  7,  -8  9  7,  -2  5  8,  -1  5  9, 
               -3  6  9,  -2  7  9,  -6  9  9,  -4  4 10,  -2  6 10,  -1 10 10, 
               -1  3 11,  -4  6 11,  -4  5 12,   0  6 12,  -2  6 13,  -1  7 13, 
               -6 11 13,  -2  5 14,  -2  8 14,  -1  2 15,  -2  4 15,  -5  6 16, 
                   (    4 More NOT listed: see .ckf listing file)               
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check 
                0  4  8,                                                        

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         30 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         58 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
              H16A    H16B                                                      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    1500.00 Why ? 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C25              4.71 Check 

And 13 other PLAT160 Alerts
More ...
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C26              4.37 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C27              5.38 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C28              4.03 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C29              3.23 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C32              4.03 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C33              4.03 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C35              3.36 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C36              3.70 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N2               3.07 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N3               3.07 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N1               4.37 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O9               4.03 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O10              4.03 Check 

PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          3 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          5 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          3 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0010 Report

And 2 other PLAT188 Alerts
More ...
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0010 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0010 Report

PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report

And 2 other PLAT191 Alerts
More ...
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report

PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0003 Report
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4       - C8       .       1.44 Ang.  
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C12      - C16      .       1.46 Ang.  
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C38 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C39 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT796_ALERT_4_G O-Atom in CIF Coordinate List Out-of-Sequence ..         O1 Note  
PLAT797_ALERT_4_G N-Atom in CIF Coordinate List Out-of-Sequence ..         N1 Note  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        446 Note  
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.28 Note  
                0  1  2,                                                        
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note  
                0  1  2,                                                        
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         34 Note  
               -2  6 13,  -1  4  4,  -2  6 10,  -2  6  4,  -1  5  9,  -1  7 13, 
               -2  7  9,  -1  2 15,  -5  6  7,  -7  9 23,  -4  5 12,  -6 11 13, 
               -5  6 16,  -5  7 27,  -4 12  2,   0  5  4,  -2  8 14,  -2  4 15, 
              -10 13  4,  -4  4 10,  -1  3 11,   0  6 12,  -2  5  8,  -4  6 11, 
               -7  8  3,  -3  6  9,  -3  8  1,  -6  9  9,   0  0 18,  -2  9 19, 
               -1 10 10,  -2  5 14,  -8  9  7, -11 11  2,                       
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.390 Note  
              Predicted wR2: Based on SigI**2  8.62 or SHELX Weight 27.99 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   3 ALERT level B = A potentially serious problem, consider carefully
  40 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  49 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  38 ALERT type 2 Indicator that the structure model may be wrong or deficient
  23 ALERT type 3 Indicator that the structure quality may be low
  28 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check
Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 23/04/2026; check.def file version of 30/03/2026
Datablock KL_05_015 - ellipsoid plot
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