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checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) jg208_auto

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: jg208_auto

Bond precision: C-C = 0.0030 A Wavelength=1.54184

`Cell:`	`a=9.7425(5)`	`b=5.9515(3)`	`c=8.3569(6)`
	`alpha=90`	`beta=105.758(7)`	`gamma=90`
`Temperature:`	`102 K`

	`Calculated`	`Reported`
`Volume`	`466.34(5)`	`466.34(5)`
`Space group`	`P 21/c`	`P 1 21/c 1`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C6 H3 Li2 O2`	`C12 H6 Li4 O4`
`Sum formula`	`C6 H3 Li2 O2`	`C12 H6 Li4 O4`
`Mr`	`120.96`	`241.93`
`Dx,g cm-3`	`1.723`	`1.723`
`Z`	`4`	`2`
`Mu (mm-1)`	`0.996`	`0.996`
`F000`	`244.0`	`244.0`
`F000'`	`244.81`
`h,k,lmax`	`12,7,10`	`12,7,10`
`Nref`	`945`	`931`
`Tmin,Tmax`	`0.920,0.971`	`0.691,1.000`
`Tmin'`	`0.896`

Correction method= # Reported T Limits: Tmin=0.691 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 0.985 Theta(max)= 73.597

R(reflections)= 0.0490( 809) wR2(reflections)= 0.1481( 931)

S = 1.079 Npar= 103

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 B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2       ..O2       .       2.80 Ang.  
                                                1-x,2-y,1-z  =      3_676 Check 
Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: C6 H3 Li2 O2                                                
              Rep.: C12 H6 Li4 O4                                               
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.04 Note  
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.5 Note  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.209 Check 
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
               -4  3  9,  -3  3  9,  -2  2  9,  -3  0 10,                       
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info  
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...          2 Check 
PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C2       -C5       .       1.42 Ang.  
PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C4       -C6_c     .       1.42 Ang.  
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       2.44 Ratio 
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         10 Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........       6.26 Note  
              Predicted wR2: Based on SigI**2  2.37 or SHELX Weight 14.56       
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
   1 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 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. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally 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.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 06/01/2024; check.def file version of 05/01/2024

Datablock jg208_auto - ellipsoid plot

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