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 = 0.0065 A Wavelength=0.71073

`Cell:`	`a=7.9022(3)`	`b=10.6116(4)`	`c=15.3911(8)`
	`alpha=104.3760(17)`	`beta=91.5070(15)`	`gamma=90.616(2)`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`1249.58(9)`	`1249.58(9)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C25 H31 N O6 Si`	`?`
`Sum formula`	`C25 H31 N O6 Si`	`C25 H31 N O6 Si`
`Mr`	`469.60`	`469.60`
`Dx,g cm-3`	`1.248`	`1.248`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.133`	`0.133`
`F000`	`500.0`	`500.0`
`F000'`	`500.40`
`h,k,lmax`	`9,12,18`	`9,12,18`
`Nref`	`4440`	`4205`
`Tmin,Tmax`	`0.992,0.993`	`0.983,0.991`
`Tmin'`	`0.987`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.947 Theta(max)= 25.050

R(reflections)= 0.0727( 1679) wR2(reflections)= 0.1274( 4205)

S = 1.220 Npar= 304

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 B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Si1    --  O10     ..      18.77 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O4     --  N1      ..       8.92 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C10    --  C15     ..      17.89 su   
PLAT420_ALERT_2_B D-H Without Acceptor       O10    -   H10    ...          ?      
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.05
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               4205
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4440
           Completeness (_total/calc)             94.71%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.50      
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.02 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.65 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C22     ..       6.09 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     --  C14     ..       6.60 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C12    .....          S      
   0 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   2 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
   7 ALERT type 3 Indicator that the structure quality may be low
   2 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 29/04/2008; check.def file version of 22/04/2008

Datablock s92 - ellipsoid plot

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