HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 11:25:40 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: 01sot096
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=11.4829(3) b=14.5419(3) c=15.7595(4)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 2631.57(11) 2631.57(11)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
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 1.294 1.294
Z 4 4
Mu (mm-1) 0.133 0.133
F000 1096.0 1096.0
F000' 1096.83
h,k,lmax 13,17,18 13,17,18
Nref 2636( 4653) 2624
Tmin,Tmax 0.976,0.987
Tmin' 0.974
Correction method= Not given
Data completeness= 1.00( 0.56) Theta(max)= 25.02
R(reflections)= 0.0307( 2328) wR2(reflections)= 0.0738( 2624)
S = 1.005 Npar= 327

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

Alert level A ABSTM02_ALERT_3_A Tmin and Tmax not reported, even though the correction is not set as 'none'. PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.520 From the CIF: _refine_ls_abs_structure_Flack_su 0.150 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.52 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.67 Ratio
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 2624 Count of symmetry unique reflns 2636 Completeness (_total/calc) 99.54% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 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 2 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 01sot096 - ellipsoid plot

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