checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 03src173
Bond precision: = 0.0000 A Wavelength=0.71073
Cell: a=6.8220(2) b=8.2332(2) c=8.7991(3)
alpha=64.287(1) beta=75.322(1) gamma=77.259(2)
Temperature: 120 K
Calculated Reported
Volume 427.27(2) 427.27(2)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C8 H14 O3 C8 H14 O3
Sum formula C8 H14 O3 C8 H14 O3
Mr 158.19 158.19
Dx,g cm-3 0.615 0.615
Z 1 1
Mu (mm-1) 0.046 0.046
F000 86.0 86.0
F000' 86.05
h,k,lmax 8,10,11 8,10,11
Nref 1981 1957
Tmin,Tmax 0.996,0.999 0.987,0.998
Tmin' 0.994
Correction method= MULTI-SCAN
Data completeness= 0.988 Theta(max)= 27.570
R(reflections)= 0.0570( 1704) wR2(reflections)= 0.1622( 1957)
S = 1.247 Npar= 101

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

Alert level B PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.61
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 50.00 Perc. PLAT793_ALERT_4_G The Model has Chirality at C1 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C6 (Verify) .... S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 2 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 13/08/2009; check.def file version of 12/08/2009
Datablock 03src173 - ellipsoid plot

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