checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1297
Bond precision: C-C = 0.0057 A Wavelength=0.71073
Cell: a=6.9077(8) b=24.201(3) c=7.7428(7)
alpha=90 beta=100.062(6) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1274.5(2) 1274.5(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C13 H9 F N4 O2, H2 O ?
Sum formula C13 H11 F N4 O3 C13 H11 F N4 O3
Mr 290.26 290.26
Dx,g cm-3 1.513 1.513
Z 4 4
Mu (mm-1) 0.120 0.120
F000 600.0 600.0
F000' 600.32
h,k,lmax 8,31,10 8,31,10
Nref 2911 2853
Tmin,Tmax 0.996,0.999 0.981,0.999
Tmin' 0.981
Correction method= MULTI-SCAN
Data completeness= 0.980 Theta(max)= 27.480
R(reflections)= 0.0919( 1791) wR2(reflections)= 0.1822( 2853)
S = 1.115 Npar= 202

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

Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 6 PLAT731_ALERT_1_C Bond Calc 0.89(4), Rep 0.890(19) ...... 2.11 su-Ra N4 -H4A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(4), Rep 0.890(19) ...... 2.11 su-Ra N4 -H4A 1.555 1.555
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 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 2007src1297 - ellipsoid plot

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