HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 09:38:21 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: 01src963
Bond precision: C-C = 0.0048 A Wavelength=0.71073
Cell: a=14.3683(3) b=18.0913(4) c=18.3397(4)
alpha=106.2590(10) beta=109.9200(10) gamma=101.9080(10)
Calculated Reported
Volume 4055.20(16) 4055.20(15)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C64 H120 O28 Si8 ?
Sum formula C64 H120 O28 Si8 C64 H120 O28 Si8
Mr 1562.32 1562.32
Dx,g cm-3 1.280 1.279
Z 2 2
Mu (mm-1) 0.207 0.207
F000 1680.0 1680.0
F000' 1682.14
h,k,lmax 17,21,21 17,21,21
Nref 14326 13466
Tmin,Tmax 0.959,0.959 0.960,0.960
Tmin' 0.959
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.94 Theta(max)= 25.03
R(reflections)= 0.0495( 8566) wR2(reflections)= 0.1162(13466)
S = 0.975 Npar= 926

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.07 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.50 Ratio
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.84 Ratio PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.44 Ratio
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _diffrn_reflns_theta_full 25.03 From the CIF: _reflns_number_total 13466 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 14326 Completeness (_total/calc) 94.00% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT213_ALERT_2_C Atom O25 has ADP max/min Ratio ............. 3.40 prolat PLAT213_ALERT_2_C Atom C40 has ADP max/min Ratio ............. 3.30 prolat 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) ... 3.60 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C10 - C11 .. 5.37 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT411_ALERT_2_C Short Inter H...H Contact H9B .. H33A .. 2.11 Ang.
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 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 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 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 01src963 - ellipsoid plot

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