checkCIF (full publication check) running

Checking for embedded fcf data in CIF ...
Found embedded fcf data in CIF. Extracting fcf data from uploaded CIF, please wait . . . .

checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) CD_110624_1A

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.

No syntax errors found. CIF dictionary
Please wait while processing ....  Interpreting this report

Structure factor report

Datablock: CD_110624_1A

Bond precision: Cl-Cl = 0.0300 A Wavelength=0.71073

`Cell:`	`a=6.0732(8)`	`b=6.0732(8)`	`c=28.873(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1064.9(3)`	`1064.9(3)`
`Space group`	`I 4/m`	`I 4/m`
`Hall group`	`-I 4`	`-I 4`
`Moiety formula`	`O12 Si8, 8(C3 H9 N), 4(Cl2)`	`Si8 O12 C24 H72 N8 Cr4 Cl16`
`Sum formula`	`C24 H72 Cl8 N8 O12 Si8`	`C24 H72 Cl8 N8 O12 Si8`
`Mr`	`1173.22`	`1173.21`
`Dx,g cm-3`	`1.829`	`1.829`
`Z`	`1`	`1`
`Mu (mm-1)`	`0.824`	`0.824`
`F000`	`616.0`	`616.0`
`F000'`	`618.01`
`h,k,lmax`	`7,7,34`	`7,7,34`
`Nref`	`501`	`488`
`Tmin,Tmax`	`0.906,0.992`	`0.824,1.000`
`Tmin'`	`0.884`

Correction method= # Reported T Limits: Tmin=0.824 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 0.974 Theta(max)= 25.139

R(reflections)= 0.1018( 390) wR2(reflections)= 0.2903( 488)

S = 1.193 Npar= 61

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
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.974 Why?  
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: O12 Si8, 8(C3 H9 N), 4(Cl2)                                 
              Rep.: Si8 O12 C24 H72 N8 Cr4 Cl16                                 
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.29 Report
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.00 Note  
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.31 eA-3  
PLAT329_ALERT_4_C Carbon Atom Hybridisation Unclear for ..........         C1 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.084 Check 
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.598          9 Report
                1  1  0,   0  2  0,   1  1  4,   0  1  5,   0  1  7,   0  0  8, 
                0  2 10,   0  1 11,   0  0 14,                                  
Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C24 H72 Cl8 N8 O12 Si8
            Atom count from _chemical_formula_moiety:C24 H72 Cl16 Cr4 N8 O12 Si8
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms          8 Report
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       0.16 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      10.21 Why ? 
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          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 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     0.0100 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              Si1     O1      O2      N1      C1      C2      C3      H1A       
              H1B     H1C     H1D     H1E     H2A     H2B     H3A     H3B       
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       6.50 Check 
PLAT721_ALERT_1_G Bond    Calc     0.90000, Rep     0.91000 Dev...       0.01 Ang.  
              N1       -H1C             1_555   1_555 ........     #   11 Check 
PLAT721_ALERT_1_G Bond    Calc     0.93000, Rep     0.91000 Dev...       0.02 Ang.  
              N1       -H1E             1_555   1_555 ........     #   13 Check 
PLAT722_ALERT_1_G Angle   Calc      111.00, Rep      109.50 Dev...       1.50 Degree
              C3      -N1      -H1C        1_555  1_555  1_555     #   19 Check 
PLAT722_ALERT_1_G Angle   Calc      108.00, Rep      109.50 Dev...       1.50 Degree
              H1D     -N1      -H1E        1_555  1_555  1_555     #   24 Check 
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.33 Ratio 
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         13 Check 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3 Note  
              Cl2                                                               
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         44 Note  
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info  
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        55% Note  
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          4 Note  
                0  1  1,   0  0  2,   0  1  3,   0  0  4,                       
PLAT931_ALERT_5_G CIFcalcFCF  Twin Law ( 1 1 0)         Est.d BASF       0.52 Check 
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         13 Note  
                0  2 10,   0  1 11,   1  1  0,   0  0 14,   0  1  1,   0  0  2, 
                0  1  5,   0  0  8,   0  0  4,   0  1  7,   0  2  0,   1  1  4, 
                0  1  3,                                                        
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........     11.110 Note  
              Predicted wR2: Based on SigI**2  2.61 or SHELX Weight 24.33       
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  31 ALERT level G = General information/check it is not something unexpected

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
  13 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.

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 11/11/2024; check.def file version of 11/11/2024

Datablock CD_110624_1A - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry