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 = 0.0041 A Wavelength=0.71073

`Cell:`	`a=14.3182(2)`	`b=15.9481(2)`	`c=19.1468(4)`
	`alpha=96.137(1)`	`beta=108.231(1)`	`gamma=113.501(1)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`3671.06(12)`	`3671.05(12)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C70 H70 O15 Si10, O`	`?`
`Sum formula`	`C70 H70 O16 Si10`	`C70 H70 O16 Si10`
`Mr`	`1448.16`	`1448.16`
`Dx,g cm-3`	`1.310`	`1.310`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.243`	`0.243`
`F000`	`1516.0`	`1516.0`
`F000'`	`1518.25`
`h,k,lmax`	`18,20,24`	`18,20,24`
`Nref`	`16799`	`16492`
`Tmin,Tmax`	`0.966,0.993`	`0.939,0.993`
`Tmin'`	`0.939`

Correction method= MULTI-SCAN

Data completeness= 0.982 Theta(max)= 27.460

R(reflections)= 0.0461( 12432) wR2(reflections)= 0.1236( 16492)

S = 1.026 Npar= 876

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
PLAT430_ALERT_2_A Short Inter D...A Contact  O16    ..  O17     ..       1.76 Ang. 
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.94 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.89 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C26    --  C27     ..       7.87 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C46    --  C47     ..      10.22 su   
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C41     
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C27    --  C28     ..       6.17 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C70 H70 O15 Si10                                                 
Alert level G
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O2     163.30 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O9     138.80 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O10     138.20 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O13     165.60 Deg. 
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
   1 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   1 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
   1 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot

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