HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 12:47:00 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: 01sot003
Bond precision: C-C = 0.0057 A Wavelength=0.71073
Cell: a=14.291(3) b=11.709(2) c=13.341(3)
alpha=90 beta=115.86(3) gamma=90
Calculated Reported
Volume 2008.9(9) 2008.9(7)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C18 H28 N2 O2 S Si ?
Sum formula C18 H28 N2 O2 S Si C18 H28 N2 O2 S Si
Mr 364.58 364.57
Dx,g cm-3 1.206 1.205
Z 4 4
Mu (mm-1) 0.233 0.233
F000 784.0 784.0
F000' 785.08
h,k,lmax 18,15,17 17,14,16
Nref 4602 3752
Tmin,Tmax 0.967,0.991 0.964,0.991
Tmin' 0.963
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.82 Theta(max)= 27.49
R(reflections)= 0.0691( 2320) wR2(reflections)= 0.1942( 3752)
S = 1.010 Npar= 223

The following ALERTS were generated. Each ALERT has the format
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 27.49 From the CIF: _diffrn_reflns_theta_full 27.49 From the CIF: _reflns_number_total 3752 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4602 Completeness (_total/calc) 81.53% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.81 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.81
Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.39 Sigma
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT415_ALERT_2_C Short Inter D-H..H-X H1 .. H6 .. 2.14 Ang.
3 ALERT level A = In general: serious problem 1 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 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 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 01sot003 - ellipsoid plot

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