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 = 0.0109 A Wavelength=0.71073

`Cell:`	`a=10.6038(12)`	`b=11.3298(14)`	`c=19.444(3)`
	`alpha=86.132(5)`	`beta=81.457(5)`	`gamma=68.060(12)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2142.6(5)`	`2142.6(5)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C32 H48 O8 Si8`	`?`
`Sum formula`	`C32 H48 O8 Si8`	`C32 H48 O8 Si8`
`Mr`	`785.42`	`785.42`
`Dx,g cm-3`	`1.217`	`1.217`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.293`	`0.293`
`F000`	`832.0`	`832.0`
`F000'`	`833.59`
`h,k,lmax`	`13,14,25`	`13,14,25`
`Nref`	`9922`	`5962`
`Tmin,Tmax`	`0.919,0.949`	`0.897,0.949`
`Tmin'`	`0.895`

Correction method= MULTI-SCAN

Data completeness= 0.601 Theta(max)= 27.590

R(reflections)= 0.0751( 2567) wR2(reflections)= 0.1901( 5962)

S = 1.000 Npar= 453

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.59
           From the CIF: _diffrn_reflns_theta_full          27.59
           From the CIF: _reflns_number_total               5962
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         9922
           Completeness (_total/calc)             60.09%
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.60      
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.67 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.77 Ratio
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.09      
PLAT213_ALERT_2_C Atom C27             has ADP max/min Ratio .....       3.10 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si8     
PLAT420_ALERT_2_C D-H Without Acceptor       Si5    -   H5S    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       Si6    -   H6S    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       Si7    -   H7S    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       Si8    -   H8S    ...          ?      
PLAT234_ALERT_4_C Large Hirshfeld Difference Si6    --  C27     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C24     ..       0.17 Ang. 
Alert level G
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O1     166.40 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O3     168.60 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         16      
   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  12 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
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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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