HTTP/1.1 200 OK Date: Tue, 31 Jul 2007 14:39:14 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: 07ch0001
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=3.9766(3) b=16.1062(13) c=11.5115(9)
alpha=90 beta=90.407(5) gamma=90
Calculated Reported
Volume 737.27(10) 737.27(10)
Space group P 21/c P 2(1)/c
Hall group -P 2ybc ?
Moiety formula C8 H8 O4 ?
Sum formula C8 H8 O4 C8 H8 O4
Mr 168.14 168.14
Dx,g cm-3 1.515 1.515
Z 4 4
Mu (mm-1) 0.123 0.123
F000 352.0 352.0
F000' 352.24
h,k,lmax 5,20,14 5,20,14
Nref 1693 1690
Tmin,Tmax 0.982,0.993 0.650,0.746
Tmin' 0.969
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 27.500
R(reflections)= 0.0511( 1165) wR2(reflections)= 0.1333( 1690)
S = 1.022 Npar= 112

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

Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.650 0.746 Tmin(prime) and Tmax expected: 0.968 0.993 RR(prime) = 0.894 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.33
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.331 Tmax scaled 0.993 Tmin scaled 0.866
0 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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 23/04/2007; check.def file version of 23/04/2007
Datablock 07ch0001 - ellipsoid plot

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