checkCIF/PLATON report (basic structural check)

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

Datablock: 04src0161

Bond precision: C-C = 0.0041 A Wavelength=0.71073

`Cell:`	`a=18.829(2)`	`b=22.723(2)`	`c=17.2919(10)`
	`alpha=90`	`beta=110.348(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`6936.7(10)`	`6937.7(10)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C24 H58 Cl2 O4 P4 Pd2`	`C24 H58 Cl2 N0 O4 P4 PD2`
`Sum formula`	`C24 H58 Cl2 O4 P4 Pd2`	`C24 H58 Cl2 N0 O4 P4 PD2`
`Mr`	`818.28`	`818.28`
`Dx,g cm-3`	`1.567`	`1.567`
`Z`	`8`	`8`
`Mu (mm-1)`	`1.402`	`1.402`
`F000`	`3360.0`	`3360.0`
`F000'`	`3350.52`
`h,k,lmax`	`24,29,22`	`24,29,22`
`Nref`	`15931`	`15834`
`Tmin,Tmax`	`0.721,0.822`	`0.632,0.828`
`Tmin'`	`0.598`

Correction method= MULTI-SCAN

Data completeness= 0.994 Theta(max)= 27.500

R(reflections)= 0.0303( 12228) wR2(reflections)= 0.0729( 15834)

S = 1.011 Npar= 709

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 A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.19 Ratio
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O3     --  H02     ..       1.34 Ang. 
PLAT772_ALERT_2_A Suspect O-H Bond in CIF:   O8     --  H04     ..       1.44 Ang. 
Alert level B
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          B     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C34     
Alert level C
PLAT213_ALERT_2_C Atom C34             has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C36'            has ADP max/min Ratio .....       3.10 oblat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.90 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd3    --  Cl3     ..       5.77 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd3    --  Cl4     ..       6.11 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd4    --  Cl4     ..       8.01 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    --  Cl1     ..       7.17 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd1    --  Cl2     ..       5.03 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd2    --  Cl1     ..       6.84 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pd2    --  Cl2     ..       7.25 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P6     
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    6937.70 Ang-3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C24 H58 Cl2 O4 P4 Pd2                                            
Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C24 H58 Cl2 N0 O4 P4 Pd2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        192.00    192.00    0.00
           H        464.00    464.00    0.00
           Cl        16.00     16.00    0.00
           N          8.00      0.00    8.00
           O         32.00     32.00    0.00
           P         32.00     32.00    0.00
           Pd        16.00     16.00    0.00
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       1.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT793_ALERT_4_G The Model has Chirality at P6      (Verify) ....          S      
   3 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   3 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 04src0161 - ellipsoid plot

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