HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 11:36:51 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: 01sot001
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=37.557(7) b=7.0816(14) c=22.498(4)
alpha=90 beta=124.86(3) gamma=90
Calculated Reported
Volume 4910(2) 4909.9(16)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C20 H18 O8, 1.5(C6 H6) ?
Sum formula C29 H27 O8 C29 H27 O8
Mr 503.51 503.51
Dx,g cm-3 1.362 1.362
Z 8 8
Mu (mm-1) 0.099 0.099
F000 2120.0 2120.0
F000' 2121.21
h,k,lmax 42,7,25 42,7,25
Nref 3673 3642
Tmin,Tmax 0.992,0.999 0.954,0.999
Tmin' 0.954
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 23.61
R(reflections)= 0.0527( 2251) wR2(reflections)= 0.1481( 3642)
S = 1.011 Npar= 442

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

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.61 Deg. PLAT331_ALERT_2_A Small Average Phenyl C-C Dist. C41 -C46 1.35 Ang.
Alert level B CELLV02_ALERT_1_B The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 4 Calculated cell volume su = 23.98 Cell volume su given = 16.00 RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.167 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5635 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.17 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.86 Ratio
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5635 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.2398 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.24 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
2 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 8 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 01sot001 - ellipsoid plot

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