HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:07:04 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: 02sot033
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=9.4824(2) b=22.6655(6) c=10.0368(3)
alpha=90 beta=116.1400(10) gamma=90
Calculated Reported
Volume 1936.51(9) 1936.51(9)
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 1.250 1.250
Z 4 4
Mu (mm-1) 0.242 0.242
F000 784.0 784.0
F000' 785.08
h,k,lmax 12,29,13 12,29,13
Nref 4455 4341
Tmin,Tmax 0.949,0.976 0.922,0.976
Tmin' 0.921
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.97 Theta(max)= 27.49
R(reflections)= 0.0474( 3436) wR2(reflections)= 0.1348( 4341)
S = 1.006 Npar= 226

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

Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.641 Additional refinement cycles may be required. PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.64
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 02sot033 - ellipsoid plot

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