checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=14.0392(3) b=13.8109(3) c=16.9908(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3294.41(13) 3294.41(13)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ab 2ac
Moiety formula C21 H21 N O2 C21 H21 N O2
Sum formula C21 H21 N O2 C21 H21 N O2
Mr 319.39 319.39
Dx,g cm-3 1.288 1.288
Z 8 8
Mu (mm-1) 0.082 0.082
F000 1360.0 1360.0
F000' 1360.58
h,k,lmax 18,17,22 18,17,22
Nref 3765 3754
Tmin,Tmax 0.988,0.996 0.979,0.996
Tmin' 0.979
Correction method= MULTI-SCAN
Data completeness= 0.997 Theta(max)= 27.460
R(reflections)= 0.0471( 2874) wR2(reflections)= 0.1136( 3754)
S = 1.051 Npar= 219

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

Alert level C PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit -P 2ab 2ac
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 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 0 ALERT type 3 Indicator that the structure quality may be low 0 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 s93 - ellipsoid plot

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