HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 10:08:24 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: 01sot104
Bond precision: C-C = 0.0022 A Wavelength=0.71073
Cell: a=7.9703(16) b=12.128(2) c=14.121(3)
alpha=79.14(3) beta=83.06(3) gamma=77.29(3)
Calculated Reported
Volume 1303.2(5) 1303.2(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C27 H36 N2 O6 Si ?
Sum formula C27 H36 N2 O6 Si C27 H36 N2 O6 Si
Mr 512.67 512.67
Dx,g cm-3 1.306 1.307
Z 2 2
Mu (mm-1) 0.135 0.135
F000 548.0 548.0
F000' 548.41
h,k,lmax 10,15,18 10,15,18
Nref 5966 5893
Tmin,Tmax 0.978,0.992 0.951,0.992
Tmin' 0.950
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 27.47
R(reflections)= 0.0450( 4879) wR2(reflections)= 0.1278( 5893)
S = 1.020 Npar= 332

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.00 Sigma PLAT230_ALERT_2_B Hirshfeld Test Diff for Si1 - C25 .. 7.26 su
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.96 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.41 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O6 - N2 .. 5.07 su
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 1 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 01sot104 - ellipsoid plot

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