checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0842
Bond precision: C-C = 0.0024 A Wavelength=0.71073
Cell: a=9.5497(4) b=10.3189(4) c=11.1034(4)
alpha=104.436(2) beta=107.828(2) gamma=104.170(2)
Temperature: 120 K
Calculated Reported
Volume 945.56(7) 945.55(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C21 H19 N O5 S ?
Sum formula C21 H19 N O5 S C21 H19 N O5 S
Mr 397.44 397.43
Dx,g cm-3 1.396 1.396
Z 2 2
Mu (mm-1) 0.205 0.205
F000 416.0 416.0
F000' 416.45
h,k,lmax 12,13,14 12,13,14
Nref 4340 4327
Tmin,Tmax 0.947,0.976 0.945,0.976
Tmin' 0.944
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0427( 3334) wR2(reflections)= 0.1126( 4327)
S = 1.054 Npar= 288

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

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.74 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.65 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C118 -- C121 .. 7.68 su
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 -- C21 .. 5.01 su PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 40 Ang. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 1.00 Deg. C18 -C5 -C118 1.555 1.555 1.555
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 52 PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C4 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of C8 ..... S
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 2008src0842 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry