checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0113
Bond precision: C-C = 0.0071 A Wavelength=0.71073
Cell: a=15.8650(12) b=5.6205(4) c=16.4742(12)
alpha=90 beta=106.779(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1406.45(18) 1406.45(18)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C16 H17 F N4 O ?
Sum formula C16 H17 F N4 O C16 H17 F N4 O
Mr 300.34 300.34
Dx,g cm-3 1.418 1.418
Z 4 4
Mu (mm-1) 0.102 0.102
F000 632.0 632.0
F000' 632.27
h,k,lmax 20,7,21 20,7,21
Nref 3224 3206
Tmin,Tmax 0.994,0.999 0.958,0.999
Tmin' 0.957
Correction method= MULTI-SCAN
Data completeness= 0.994 Theta(max)= 27.480
R(reflections)= 0.1116( 1796) wR2(reflections)= 0.2139( 3206)
S = 1.135 Npar= 199

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

Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.112 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.127 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.13 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 7.00 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0113 - ellipsoid plot

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