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Structure factors have been supplied for datablock(s) AC_0003_Y

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: AC_0003_Y

Bond precision: C-C = 0.0063 A Wavelength=0.71073

`Cell:`	`a=43.154(3)`	`b=9.8068(6)`	`c=17.0103(11)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`7198.8(8)`	`7198.8(8)`
`Space group`	`P n a 21`	`P n a 21`
`Hall group`	`P 2c -2n`	`P 2c -2n`
`Moiety formula`	`C68 H50 F18 O16 Y2, C4 H10 O2`	`C68 H50 F18 O16 Y2, C4 H10 O2`
`Sum formula`	`C72 H60 F18 O18 Y2`	`C72 H60 F18 O18 Y2`
`Mr`	`1733.02`	`1733.02`
`Dx,g cm-3`	`1.599`	`1.599`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.721`	`1.721`
`F000`	`3504.0`	`3504.0`
`F000'`	`3484.17`
`h,k,lmax`	`55,12,21`	`55,12,21`
`Nref`	`16198[ 8376]`	`16159`
`Tmin,Tmax`	`0.813,0.857`	`0.766,0.821`
`Tmin'`	`0.813`

Correction method= # Reported T Limits: Tmin=0.766 Tmax=0.821 AbsCorr = MULTI-SCAN

Data completeness= 1.93/1.00 Theta(max)= 27.300

R(reflections)= 0.0377( 13235) wR2(reflections)= 0.0767( 16159)

S = 1.019 Npar= 1172

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
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.14 Note  
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00628 Ang.  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         55 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         43 Report
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          5 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 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          2 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     0.0050 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0050 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0020 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     0.0050 Report
PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C25 Check 
PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C64 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        13% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)      11.81 Check 
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       4.19 Check 
PLAT410_ALERT_2_G Short Intra H...H Contact  H47      ..H50B     .       2.04 Ang.  
                                                      x,y,z  =      1_555 Check 
And 2 other PLAT410 Alerts
More ...PLAT410_ALERT_2_G Short Intra H...H Contact  H53      ..H60      .       2.10 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT410_ALERT_2_G Short Intra H...H Contact  H60      ..H53B     .       2.01 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  F1B      ..C27      .       2.83 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PLAT434_ALERT_2_G Short Inter HL..HL Contact F6       ..F16      .       2.74 Ang.  
                                        1/2-x,-1/2+y,-1/2+z  =      4_544 Check 
And 2 other PLAT434 Alerts
More ...PLAT434_ALERT_2_G Short Inter HL..HL Contact F7       ..F2B      .       2.76 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT434_ALERT_2_G Short Inter HL..HL Contact F11      ..F14      .       2.63 Ang.  
                                              1-x,-y,-1/2+z  =      2_654 Check 
And 2 other PLAT434 Alerts
More ...PLAT434_ALERT_2_G Short Inter HL..HL Contact F12      ..F17      .       2.80 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT434_ALERT_2_G Short Inter HL..HL Contact F13      ..F3B      .       2.77 Ang.  
                                         1/2-x,-1/2+y,1/2+z  =      4_545 Check 
PLAT434_ALERT_2_G Short Inter HL..HL Contact F14      ..F18      .       2.84 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          2 Note  
              C4 H10 O2                                                         
PLAT794_ALERT_5_G Tentative Bond Valency for Y1        (III)     .       3.37 Info  
PLAT794_ALERT_5_G Tentative Bond Valency for Y2        (III)     .       3.36 Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        632 Note  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.52 Note  
                2  0  0,                                                        
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         12 Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.479 Note  
              Predicted wR2: Based on SigI**2  5.19 or SHELX Weight  7.53 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  38 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
  12 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.

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 AC_0003_Y - ellipsoid plot

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