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checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) KL_04_143

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_04_143

Bond precision: C-C = 0.0319 A Wavelength=0.71073

`Cell:`	`a=29.602(3)`	`b=29.602(3)`	`c=52.662(5)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`110 K`

	`Calculated`	`Reported`
`Volume`	`46147(10)`	`46146(9)`
`Space group`	`I 4/m`	`I 4/m`
`Hall group`	`-I 4`	`-I 4`
`Moiety formula`	`C600 H360 Mo24 N24 O96 [+ solvent]`	`C600 H360 Mo24 N24 O96`
`Sum formula`	`C600 H360 Mo24 N24 O96 [+ solvent]`	`C600 H360 Mo24 N24 O96`
`Mr`	`11743.69`	`11743.66`
`Dx,g cm-3`	`0.845`	`0.845`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.358`	`0.358`
`F000`	`11808.0`	`11808.0`
`F000'`	`11730.08`
`h,k,lmax`	`24,24,43`	`24,17,43`
`Nref`	`7120`	`7111`
`Tmin,Tmax`	`0.922,0.938`	`0.808,0.917`
`Tmin'`	`0.914`

Correction method= # Reported T Limits: Tmin=0.808 Tmax=0.917 AbsCorr = MULTI-SCAN

Data completeness= 0.999 Theta(max)= 17.225

R(reflections)= 0.1534( 3193) wR2(reflections)= 0.3880( 7111)

S = 1.163 Npar= 1204

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 A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4166

Author Response: This cage structure diffracted only to a resolution of 1.2 Angstroem despite prolonge exposure, thus, including data at larger Bragg angles was not advised. The reason is large amount of disorder in the cage ligands and solvent.

PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       5.91 Note

Author Response: see above.


Alert level B
PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ...................       0.39 Report
PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.03187 Ang.  
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections (too) Low ..        45% Check 
PLAT082_ALERT_2_C High R1 Value ..................................       0.15 Report
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.11 Report
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C32 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Mo1      0.264 Check 
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1       .     Please Check 
And 2 other PLAT420 Alerts
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N12      --H12A     .     Please Check 
PLAT420_ALERT_2_C D-H Bond Without Acceptor  N13      --H13      .     Please Check 
PLAT721_ALERT_1_C Bond    Calc    1.41(10), Rep     1.39000 Dev...       0.02 Ang.  
              C118     -C123            1_555   1_555 ........     #   95 Check 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -60.232 Report
And 2 other PLAT905 Alerts
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -6.765 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.157 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.417          6 Report
                1  2  1,  -1  4  1,   1  4  1,   3  5  2,   3  5  6,   1  4  9, 
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          4 Check 
               -2  3  1,  -1  3  2,   3  3  2,   0  6  6,                       
PLAT977_ALERT_2_C Check Negative Difference Density on H13B      .      -0.36 eA-3  
And 2 other PLAT977 Alerts
PLAT977_ALERT_2_C Check Negative Difference Density on H174      .      -0.40 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H75       .      -0.36 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        156 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        160 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
              H1      H12A    H13     H2      H3A     H11A                      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    3000.00 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          7 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          7 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records         10 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          7 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 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
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0010 Report
And 4 other PLAT189 Alerts
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0010 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
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
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        71% Note  
PLAT410_ALERT_2_G Short Intra H...H Contact  H3       ..H10A     .       1.92 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C4       ..C71      .       3.16 Ang.  
                                          3/2-x,3/2-y,1/2-z  =     13_665 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C5       ..C71      .       3.13 Ang.  
                                          3/2-x,3/2-y,1/2-z  =     13_665 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT722_ALERT_1_G Angle   Calc      120.00, Rep      121.20 Dev...       1.20 Degree
              C116    -C117    -H117       1_555  1_555  1_555     #  182 Check 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      42.00 Deg.  
              O10  -C51  -MO4     1_555   1_555   1_555 ......     #  362 Check 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....        132 Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       3779 Note  
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
PLAT908_ALERT_2_G Max. Perc. Data with I > 2*s(I) per Res.Shell .      72.62% Note  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.24 Note  
                1  1  0,   0  1  1,   0  0  2,                                  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          6 Note  
                1  2  1,   3  5  2,   3  5  6,   1  4  1,   1  4  9,  -1  4  1, 
PLAT951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ           7 Units 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      8.062 Note  
              Predicted wR2: Based on SigI**2  4.81 or SHELX Weight 33.35       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info  
   2 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
  17 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  35 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  19 ALERT type 2 Indicator that the structure model may be wrong or deficient
  20 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

It is advisable to 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. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

PLATON version of 15/01/2026; check.def file version of 02/01/2026

duplicate check

A reduced cell check using CCDC's cellCheckCSD service has found that one or more structures in this CIF are similar to those previously published in the CSD or the ICSD.

DATABLOCK:

Kamin, A., Gannon, P., Krajewski, S., Kaminsky, W. & Xiao, D. (2025). Acta Cryst. C81, 299-309

[Cell: 5.3110,5.3110,5.7900(,,)]

Datablock KL_04_143 - ellipsoid plot

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