HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 15:50:30 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01src993
Bond precision: C-C = 0.0105 A Wavelength=0.71073
Cell: a=9.9881(13) b=10.8183(14) c=10.9540(18)
alpha=96.541(8) beta=91.269(7) gamma=99.439(7)
Calculated Reported
Volume 1159.0(3) 1159.0(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C32 H72 O12 Si8 ?
Sum formula C32 H72 O12 Si8 C16 H36 O6 SI4
Mr 873.62 436.81
Dx,g cm-3 1.252 1.252
Z 1 2
Mu (mm-1) 0.283 0.283
F000 472.0 472.0
F000' 472.83
h,k,lmax 11,12,13 11,12,13
Nref 4086 3921
Tmin,Tmax 0.972,0.972 0.972,0.972
Tmin' 0.972
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.96 Theta(max)= 25.03
R(reflections)= 0.0841( 1619) wR2(reflections)= 0.2024( 3921)
S = 0.968 Npar= 243

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.218 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.22 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 01src993 - ellipsoid plot

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