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Structure factors have been supplied for datablock(s) KL_05_020

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_020

Bond precision: C-C = 0.0129 A Wavelength=0.71073

`Cell:`	`a=9.8066(7)`	`b=28.654(2)`	`c=15.9637(10)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`4485.8(5)`	`4485.8(6)`
`Space group`	`P n m a`	`P n m a`
`Hall group`	`-P 2ac 2n`	`-P 2ac 2n`
`Moiety formula`	`C31 H23 Cu N3 O4, 4(C5 H5 N)`	`C31 H23 Cu N3 O4, 4(C5 H5 N)`
`Sum formula`	`C51 H43 Cu N7 O4`	`C51 H43 Cu N7 O4`
`Mr`	`881.47`	`881.46`
`Dx,g cm-3`	`1.305`	`1.305`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.540`	`0.540`
`F000`	`1836.0`	`1836.0`
`F000'`	`1837.91`
`h,k,lmax`	`11,34,19`	`11,34,18`
`Nref`	`4048`	`3931`
`Tmin,Tmax`	`0.902,0.984`	`0.815,0.958`
`Tmin'`	`0.902`

Correction method= # Reported T Limits: Tmin=0.815 Tmax=0.958 AbsCorr = MULTI-SCAN

Data completeness= 0.971 Theta(max)= 25.024

R(reflections)= 0.1203( 2672) wR2(reflections)= 0.2755( 3931)

S = 1.123 Npar= 477

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 C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.971 Why?  
PLAT082_ALERT_2_C High R1 Value ..................................       0.12 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.28 Report
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.24 Note  
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         O2 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N5A      0.105 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N5B      0.151 Check 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01289 Ang.  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     23.127 Check 
And 2 other PLAT906 Alerts
More ...PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      5.418 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.243 Check 
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.595        118 Report
                6  1  0,   2  6  0,   2  8  0,   4  8  0,   0 14  0,   5  0  1, 
                9  1  1,   1  7  1,   8 13  1,   4 18  1,   4 19  1,   4 23  1, 
                4 27  1,   4 31  1,   1  0  2,   3  0  2,   8  2  2,   9  1  3, 
                6  1  4,   9  1  5,  10  1  5,  11  3  5,   6  1  6,   1  1  8, 
                1  3  8,   2 20  8,  10  0  9,   2  3  9,   2  0 10,   3  0 10, 
                   (   88 More NOT listed: see .ckf listing file)               
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  1.53Ang From C19            -1.95 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         42 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         52 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info  
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      50.54 Why ? 
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          7 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          6 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0070 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              N1      N2      N3      C17     C18     C19     C20     C21       
              C22     C23     C24     C25     C26     C27     C28     C29       
              C30     C31     H17     H18     H19     H20     H21     H22       
              H23     H24     H25     H26     H27     H28     H29     H30       
              H31                                                               
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        46% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note  
And 3 other PLAT302 Alerts
More ...PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    5)       100% Note  
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C6       - C8       .       1.43 Ang.  
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         33 Check 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....         42 Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        692 Note  
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        32% Note  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         47 Note  
                3  0 12,   3  2 12,   9  1  5,   1  1 10,   9  1  1,   2  6  0, 
                1  1 12,   1  7  1,   6  0 13,   4 19  1,   1  3 12,   6  1  4, 
                6  0 11,   2  3  9,   6  1  6,   0 14  0,   4 18  1,   4  8  0, 
                1  3 10,   1  3 14,   9  1  3,   1  1  8,   3  0 10,   3  6 12, 
                6  2 11,   4 31  1,   1  0  2,   3  2 10,   9  0 10,   1  3  8, 
                5  0  1,   3  0  2,   3 14 14,   2  3 11,   6  1  0,   3  6 16, 
                2  0 10,   5  1 12,   4 23  1,   2  8  0,   8 13  1,   4 27  1, 
                3  4 12,  10  1  5,   8  2  2,   6  2 13,   2 20  8,            
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.8 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      4.560 Note  
              Predicted wR2: Based on SigI**2  6.04 or SHELX Weight 24.53 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  13 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  25 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
  13 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   3 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.

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PLATON version of 23/04/2026; check.def file version of 30/03/2026

Datablock KL_05_020 - ellipsoid plot

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