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 = 0.0139 A Wavelength=0.71073

`Cell:`	`a=16.4439(4)`	`b=17.3353(3)`	`c=15.1356(2)`
	`alpha=90`	`beta=109.911(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`4056.64(13)`	`4056.64(13)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C33 H29 I2 N O3 P2 Pt`	`C33 H29 I2 N O3 P2 Pt`
`Sum formula`	`C33 H29 I2 N O3 P2 Pt`	`C33 H29 I2 N O3 P2 Pt`
`Mr`	`998.39`	`998.40`
`Dx,g cm-3`	`1.635`	`1.635`
`Z`	`4`	`4`
`Mu (mm-1)`	`5.087`	`5.087`
`F000`	`1888.0`	`1888.0`
`F000'`	`1879.12`
`h,k,lmax`	`19,20,18`	`19,20,18`
`Nref`	`7170`	`7149`
`Tmin,Tmax`	`0.885,0.903`	`0.822,0.905`
`Tmin'`	`0.816`

Correction method= MULTI-SCAN

Data completeness= 0.997 Theta(max)= 25.030

R(reflections)= 0.0522( 5580) wR2(reflections)= 0.1521( 7149)

S = 1.041 Npar= 344

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
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !
Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1     ...          ?      
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.08 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Pt1    --  I1      ..       9.34 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C20     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C29     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT411_ALERT_2_C Short Inter H...H Contact  H16A   ..  H29     ..       2.07 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.17 Ang. 
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      35.36      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      13.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         72      
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   1 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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