checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: s92

Bond precision: C-C = 0.0090 A Wavelength=0.71073

`Cell:`	`a=9.7364(19)`	`b=13.149(3)`	`c=15.993(3)`
	`alpha=90.42(3)`	`beta=99.76(3)`	`gamma=91.45(3)`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`2017.1(7)`	`2017.0(7)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`4(C20 H18 Cl N2 P Pd S), C H2 Cl2`	`?`
`Sum formula`	`C81 H74 Cl6 N8 P4 Pd4 S4`	`C40.5 H37 CL3 N4 P2 PD2 S2`
`Mr`	`2049.94`	`1024.96`
`Dx,g cm-3`	`1.688`	`1.688`
`Z`	`1`	`2`
`Mu (mm-1)`	`1.309`	`1.309`
`F000`	`1026.0`	`1026.0`
`F000'`	`1024.03`
`h,k,lmax`	`12,17,20`	`12,17,20`
`Nref`	`9211`	`8956`
`Tmin,Tmax`	`0.924,0.961`	`0.902,0.962`
`Tmin'`	`0.901`

Correction method= MULTI-SCAN

Data completeness= 0.972 Theta(max)= 27.450

R(reflections)= 0.0548( 5288) wR2(reflections)= 0.1394( 8956)

S = 1.059 Npar= 493

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
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.51      
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl2    ..  C01     ..       3.24 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C20 H18 Cl N2 P Pd S                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C H2 Cl2                                                         
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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, 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot

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