checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0405r
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=27.4599(12) b=5.6654(2) c=11.4275(5)
alpha=90 beta=92.250(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1776.42(13) 1776.42(13)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C15 H14 F O2, C6 H6 N2 O ?
Sum formula C21 H20 F N2 O3 C21 H20 F N2 O3
Mr 367.39 367.39
Dx,g cm-3 1.374 1.374
Z 4 4
Mu (mm-1) 0.100 0.100
F000 772.0 772.0
F000' 772.40
h,k,lmax 35,7,14 35,7,14
Nref 4083 3958
Tmin,Tmax 0.976,0.997 0.943,0.997
Tmin' 0.942
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.969 Theta(max)= 27.490
R(reflections)= 0.0543( 2535) wR2(reflections)= 0.1448( 3958)
S = 1.040 Npar= 263

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

Alert level A LABEL01_ALERT_1_A An _atom_site_label occurs more than once in the atom list. H2 PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................ H2
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C13 - C14 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C13 - C18 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C14 - C15 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C17 - C18 ... 1.38 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 1
Alert level G PLAT793_ALERT_4_G Check the Absolute Configuration of C19 ..... S
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 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 2008src0405r - ellipsoid plot

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