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Structure factors have been supplied for datablock(s) cyg_062826_cubr1

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: cyg_062826_cubr1

Bond precision: Br-Cu = 0.0030 A Wavelength=0.71073

`Cell:`	`a=5.3812(10)`	`b=5.3812(10)`	`c=17.300(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`501.0(2)`	`501.0(2)`
`Space group`	`P 4/m m m`	`P 4/m m m`
`Hall group`	`-P 4 2`	`-P 4 2`
`Moiety formula`	`C6 H18 N2 O3 Si2, 4(Br Cu0.25)`	`C6 H18 N2 O3 Si2, Br4 Cu`
`Sum formula`	`C6 H18 Br4 Cu N2 O3 Si2`	`C6 H18 Br4 Cu N2 O3 Si2`
`Mr`	`605.55`	`605.58`
`Dx,g cm-3`	`2.007`	`2.007`
`Z`	`1`	`1`
`Mu (mm-1)`	`9.185`	`9.185`
`F000`	`289.0`	`289.0`
`F000'`	`288.54`
`h,k,lmax`	`6,6,21`	`6,6,21`
`Nref`	`374`	`373`
`Tmin,Tmax`	`0.386,0.832`	`0.471,0.745`
`Tmin'`	`0.202`

Correction method= # Reported T Limits: Tmin=0.471 Tmax=0.745 AbsCorr = MULTI-SCAN

Data completeness= 0.997 Theta(max)= 26.326

R(reflections)= 0.0693( 274) wR2(reflections)= 0.2144( 373)

S = 1.131 Npar= 38

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
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: C6 H18 N2 O3 Si2, 4(Br Cu0.25)                              
              Rep.: C6 H18 N2 O3 Si2, Br4 Cu                                    
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.82 Note  
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu1 Check 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.577 Report
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.55Ang From Br1             1.59 eA-3  
Alert level G
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms          4 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info  
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
              H1C     H1D     H1E                                               
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.10 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       5.42 Why ? 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C1               5.05 Check 
And 2 other PLAT160 Alerts
More ...PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C3               3.11 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N1               3.89 Check 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 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     0.0010 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              Br2                                                               
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............       0.25 Check 
              Si1     O1      O2                                                
PLAT300_ALERT_4_G Atom Site Occupancy of N1         Constrained at      0.125 Check 
And 12 other PLAT300 Alerts
More ...PLAT300_ALERT_4_G Atom Site Occupancy of C1         Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C2         Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of C3         Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H1A        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H1B        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H1C        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H1D        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H1E        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H2A        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H2B        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H3A        Constrained at      0.125 Check 
PLAT300_ALERT_4_G Atom Site Occupancy of H3B        Constrained at      0.125 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)        59% Note  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         13 Check 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          8 Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         27 Note  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.35 Note  
                0  0  1,                                                        
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      4.393 Note  
              Predicted wR2: Based on SigI**2  4.88 or SHELX Weight 18.96 Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  36 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  24 ALERT type 4 Improvement, methodology, query or suggestion
   4 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 cyg_062826_cubr1 - ellipsoid plot

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