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Structure factors have been supplied for datablock(s) Rymmai_EKR_AP_2

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: Rymmai_EKR_AP_2

Bond precision: C-C = 0.0132 A Wavelength=0.71073

`Cell:`	`a=32.828(3)`	`b=11.6170(9)`	`c=21.8691(18)`
	`alpha=90`	`beta=130.509(3)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`6341.0(10)`	`6341.0(9)`
`Space group`	`C 2/c`	`C 2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`2(C31 H28 N4 P Ru S), C H2 Cl2, 2(Cl), 2(H2 O)`	`2(C31 H28 N4 P Ru S), C H2 Cl2, 2(Cl), 2(H2 O)`
`Sum formula`	`C63 H62 Cl4 N8 O2 P2 Ru2 S2`	`C63 H62 Cl4 N8 O2 P2 Ru2 S2`
`Mr`	`1433.21`	`1433.20`
`Dx,g cm-3`	`1.501`	`1.501`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.811`	`0.811`
`F000`	`2920.0`	`2920.0`
`F000'`	`2914.82`
`h,k,lmax`	`44,15,29`	`43,15,29`
`Nref`	`8089`	`7964`
`Tmin,Tmax`	`0.848,0.900`	`0.626,0.746`
`Tmin'`	`0.784`

Correction method= # Reported T Limits: Tmin=0.626 Tmax=0.746 AbsCorr = MULTI-SCAN

Data completeness= 0.985 Theta(max)= 28.566

R(reflections)= 0.1221( 6433) wR2(reflections)= 0.2904( 7964)

S = 1.151 Npar= 394

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
PLAT082_ALERT_2_C High R1 Value ..................................       0.12 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.29 Report
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.2 Note  
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cl2      0.152 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O1      0.114 Check 
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01321 Ang.  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     13.543 Check 
And 2 other PLAT906 Alerts
More ...PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.907 Check 
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.047 Check 
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         18 Report
                4  0  0,  14  2  0,  17  1  2,  18  4  3,  20  2  4,  17  7  5, 
               21  3  5,   6  2  6,  16  4  7,   6  2 10,  10  2 10,  14  2 10, 
                3  3 11,   0  4 13,   7  3 13,  10  2 14,   3  3 15,   7  3 15, 
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         19 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
              H1      H3A     H4A     H4B     H1O     H1P                       
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     413.45 Why ? 
PLAT128_ALERT_4_G Alternate Setting for Input Space-group     C2/c       I2/a Note  
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          5 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              C20     C20B    C21     C21B    C22     C22B    C23     C23B      
              C24     C24B    C25     C25B    H21     H21B    H22     H22B      
              H23     H23B    H24     H24B    H25     H25B    Cl2     Cl3       
              C32     H32A    H32B                                              
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        16% 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)       2.50 Check 
PLAT480_ALERT_4_G Long H...A H-Bond Reported H21B     ..CL1      .       2.88 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H4A      ..CL1      .       2.90 Ang.  
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C21B     ..CL1      .        141 Degree
And 6 other PLAT484 Alerts
More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C31      ..S1       .        113 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N1       ..CL1      .        171 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..CL1      .        145 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..CL1      .        143 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..O1       .        147 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..O1       .        162 Degree
PLAT722_ALERT_1_G Angle   Calc      111.00, Rep      112.10 Dev...       1.10 Degree
              CL3     -C32     -H32A       1_555  1_555  1_555     #  179 Check 
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #          5 Check 
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        146 Note  
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        105 Note  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         18 Note  
                6  2 10,   3  3 11,  10  2 10,   3  3 15,  14  2 10,  14  2  0, 
                7  3 13,  21  3  5,   0  4 13,   6  2  6,  16  4  7,  17  1  2, 
               18  4  3,   7  3 15,   4  0  0,  17  7  5,  10  2 14,  20  2  4, 
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.8 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      5.854 Note  
              Predicted wR2: Based on SigI**2  4.96 or SHELX Weight 25.22 Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
  20 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 Rymmai_EKR_AP_2 - ellipsoid plot

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