checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0864
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=8.9260(8) b=15.4665(7) c=17.7890(15)
alpha=90 beta=99.900(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2419.3(3) 2419.3(3)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C27 H28 N4 O3 S ?
Sum formula C27 H28 N4 O3 S C27 H28 N4 O3 S
Mr 488.60 488.59
Dx,g cm-3 1.342 1.341
Z 4 4
Mu (mm-1) 0.171 0.171
F000 1032.0 1032.0
F000' 1032.89
h,k,lmax 11,19,22 11,19,22
Nref 5398 5360
Tmin,Tmax 0.976,0.991 0.944,0.992
Tmin' 0.944
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.993 Theta(max)= 27.210
R(reflections)= 0.0749( 2847) wR2(reflections)= 0.1743( 5360)
S = 1.010 Npar= 316

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

Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.176 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.18
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C27 H28 N4 O3 S
Alert level G PLAT793_ALERT_4_G Check the Absolute Configuration of C2 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... R
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 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 3 ALERT type 3 Indicator that the structure quality may be low 4 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0864 - ellipsoid plot

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