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checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) mo_b3070_0m

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: mo_b3070_0m

Bond precision: C-C = 0.0083 A Wavelength=0.71073

`Cell:`	`a=11.8209(6)`	`b=18.6555(10)`	`c=18.6908(10)`
	`alpha=90`	`beta=97.731(2)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`4084.3(4)`	`4084.3(4)`
`Space group`	`P 21/n`	`P 1 21/n 1`
`Hall group`	`-P 2yn`	`-P 2yn`
`Moiety formula`	`Bi4 I15.98, 2(C14 H15 N2 S2), 2(C9 H10 N S)`	`Bi4 I15.98, 2(C9 H10 N S), 2(C14 H15 N2 S2)`
`Sum formula`	`C46 H50 Bi4 I15.98 N6 S6`	`C46 H50 Bi4 I15.98 N6 S6`
`Mr`	`3743.06`	`3743.06`
`Dx,g cm-3`	`3.044`	`3.044`
`Z`	`2`	`2`
`Mu (mm-1)`	`14.817`	`14.817`
`F000`	`3285.9`	`3286.0`
`F000'`	`3242.35`
`h,k,lmax`		`16,26,26`
`Nref`		`12476`
`Tmin,Tmax`	`0.013,0.049`	`0.302,0.564`
`Tmin'`	`0.004`

Correction method= # Reported T Limits: Tmin=0.302 Tmax=0.564 AbsCorr = MULTI-SCAN

Data completeness= Theta(max)= 30.579

R(reflections)= 0.0270( 11687) wR2(reflections)= 0.0622( 12476)

S = 1.162 Npar= 380

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: Bi4 I15.98, 2(C14 H15 N2 S2), 2(C9 H10 N S)                 
              Rep.: Bi4 I15.98, 2(C9 H10 N S), 2(C14 H15 N2 S2)                 
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00828 Ang.  
PLAT767_ALERT_4_C INS Embedded LIST 6 Instruction Should be LIST 4     Please Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.030 Check 
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.66Ang From Bi1             1.57 eA-3  
And 2 other PLAT971 Alerts
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.68Ang From Bi1             1.57 eA-3  
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.75Ang From I5              1.55 eA-3  
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.68Ang From S1             -1.60 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H2A       .      -0.36 eA-3  
Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
              H2                                                                
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check 
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      23.48 Why ? 
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Bi1      --I4       .        7.5 s.u.  
And 4 other PLAT232 Alerts
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Bi1      --I7_a     .       14.7 s.u.  
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Bi2      --I4       .        7.9 s.u.  
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Bi2      --I6       .       12.1 s.u.  
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Bi2      --I7       .       25.2 s.u.  
PLAT300_ALERT_4_G Atom Site Occupancy of I1         Constrained at       0.99 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        40% Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  1  )      19.98 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C1       ..C11      .       3.18 Ang.  
                                         1/2-x,-1/2+y,1/2-z  =      2_545 Check 
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  
                0  1  1,                                                        
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         54 Note  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note  
               -3 12 12,                                                        
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info  
   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
  16 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 29/11/2023; check.def file version of 14/09/2023

Datablock mo_b3070_0m - ellipsoid plot

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