checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0006
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=6.252(2) b=9.968(8) c=14.606(6)
alpha=70.840(7) beta=85.920(6) gamma=72.330(6)
Temperature: 120 K
Calculated Reported
Volume 818.9(8) 818.8(8)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C21 H22 O2 C21 H22 O2
Sum formula C21 H22 O2 C21 H22 O2
Mr 306.39 306.39
Dx,g cm-3 1.243 1.243
Z 2 2
Mu (mm-1) 0.078 0.078
F000 328.0 328.0
F000' 328.14
h,k,lmax 8,12,18 8,12,18
Nref 3736 3718
Tmin,Tmax 0.997,0.998 0.993,0.998
Tmin' 0.993
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.480
R(reflections)= 0.0792( 2225) wR2(reflections)= 0.1754( 3718)
S = 1.094 Npar= 277

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

Alert level B PLAT413_ALERT_2_B Short Inter XH3 .. XHn H21A .. H37B .. 2.05 Ang.
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 23.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 363 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT793_ALERT_4_G The Model has Chirality at C15 (Verify) .... R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 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 05src0006 - ellipsoid plot

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