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Structure factors have been supplied for datablock(s) MJE_2_194

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: MJE_2_194

Bond precision: C-C = 0.0039 A Wavelength=0.71073

`Cell:`	`a=14.4710(12)`	`b=18.7646(13)`	`c=17.3391(15)`
	`alpha=90`	`beta=92.909(5)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`4702.2(7)`	`4702.2(7)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C54 H61 Cl2 N2 O5 P Ru`	`C54 H61 Cl2 N2 O5 P Ru`
`Sum formula`	`C54 H61 Cl2 N2 O5 P Ru`	`C54 H61 Cl2 N2 O5 P Ru`
`Mr`	`1020.99`	`1020.98`
`Dx,g cm-3`	`1.442`	`1.442`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.533`	`0.533`
`F000`	`2128.0`	`2128.0`
`F000'`	`2125.28`
`h,k,lmax`	`19,25,23`	`19,25,23`
`Nref`	`11764`	`11735`
`Tmin,Tmax`	`0.950,0.963`	`0.799,0.835`
`Tmin'`	`0.938`

Correction method= # Reported T Limits: Tmin=0.799 Tmax=0.835 AbsCorr = MULTI-SCAN

Data completeness= 0.998 Theta(max)= 28.359

R(reflections)= 0.0390( 8919) wR2(reflections)= 0.0992( 11735)

S = 1.022 Npar= 731

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 G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         34 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         44 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       6.52 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          2 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ru1      --Cl1      .        7.7 s.u.  
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        34% Note  
PLAT412_ALERT_2_G Short Intra XH3 .. XHn     H20C     ..H33      .       2.12 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H12B     ..H24C     .       2.02 Ang.  
                                                1-x,1-y,1-z  =      3_666 Check 
PLAT722_ALERT_1_G Angle   Calc      112.00, Rep      110.80 Dev...       1.20 Degree
              O1B     -C21B    -H21C       1_555  1_555  1_555     #  146 Check 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....         44 Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        693 Note  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         28 Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.100 Note  
              Predicted wR2: Based on SigI**2  4.72 or SHELX Weight  9.71 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         11 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

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

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PLATON version of 23/04/2026; check.def file version of 30/03/2026

Datablock MJE_2_194 - ellipsoid plot

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