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Structure factors have been supplied for datablock(s) Cherif_BK2

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: Cherif_BK2

Bond precision: C-C = 0.0030 A Wavelength=0.71073

`Cell:`	`a=6.2552(7)`	`b=12.4268(13)`	`c=15.9558(16)`
	`alpha=90`	`beta=94.370(4)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1236.7(2)`	`1236.7(2)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C5 H14 N2, Cl4 Hg, H2 O`	`C5 H14 N2, Cl4 Hg, H2 O`
`Sum formula`	`C5 H16 Cl4 Hg N2 O`	`C5 H16 Cl4 Hg N2 O`
`Mr`	`462.59`	`462.59`
`Dx,g cm-3`	`2.484`	`2.485`
`Z`	`4`	`4`
`Mu (mm-1)`	`13.278`	`13.278`
`F000`	`864.0`	`864.0`
`F000'`	`857.66`
`h,k,lmax`	`9,18,23`	`9,18,23`
`Nref`	`4156`	`4126`
`Tmin,Tmax`	`0.049,0.105`	`0.453,0.779`
`Tmin'`	`0.015`

Correction method= # Reported T Limits: Tmin=0.453 Tmax=0.779 AbsCorr = MULTI-SCAN

Data completeness= 0.993 Theta(max)= 31.615

R(reflections)= 0.0189( 3998) wR2(reflections)= 0.0470( 4126)

S = 1.236 Npar= 137

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
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
                0  1  2,   0  1  3,                                             
PLAT977_ALERT_2_C Check Negative Difference Density on H1O       .      -0.32 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          9 Note  
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
And 2 other PLAT191 Alerts
More ...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
PLAT480_ALERT_4_G Long H...A H-Bond Reported H2D      ..CL1      .       2.98 Ang.  
And 7 other PLAT480 Alerts
More ...PLAT480_ALERT_4_G Long H...A H-Bond Reported H3A      ..CL2      .       2.94 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H3A      ..CL3      .       2.84 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H4A      ..CL3      .       2.85 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H4A      ..CL3      .       2.96 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H4B      ..CL3      .       2.88 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H5A      ..CL2      .       2.88 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H5B      ..CL2      .       2.98 Ang.  
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C2       ..CL4      .        166 Degree
And 9 other PLAT484 Alerts
More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C2       ..CL1      .        128 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C3       ..CL2      .        125 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C3       ..CL3      .        133 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C4       ..CL3      .        122 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C4       ..CL3      .        116 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C4       ..CL3      .        124 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C5       ..CL2      .        155 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C5       ..CL1      .        127 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C5       ..CL2      .        119 Degree
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          3 Note  
              H2 O                                                              
PLAT794_ALERT_5_G Tentative Bond Valency for Hg1       (II)      .       2.23 Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.56 Note  
                0  1  1,                                                        
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         25 Note  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          3 Note  
                0  1  3,   0  1  2,   0  1  1,                                  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.738 Note  
              Predicted wR2: Based on SigI**2  2.71 or SHELX Weight  3.81       
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
   0 ALERT level B = A potentially serious problem, consider carefully
   2 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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
  21 ALERT type 4 Improvement, methodology, query or suggestion
   2 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 15/01/2026; check.def file version of 02/01/2026

Datablock Cherif_BK2 - ellipsoid plot

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