HTTP/1.1 200 OK Date: Wed, 08 Aug 2007 09:13:39 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1029
Bond precision: C-C = 0.0106 A Wavelength=0.71073
Cell: a=7.916(5) b=9.901(5) c=20.661(5)
alpha=90 beta=99.445(5) gamma=90
Calculated Reported
Volume 1597.4(13) 1597.4(13)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C14 H15 N2 O2, F6 P ?
Sum formula C14 H15 F6 N2 O2 P C14 H15 F6 N2 O2 P
Mr 388.25 388.25
Dx,g cm-3 1.614 1.614
Z 4 4
Mu (mm-1) 0.249 0.249
F000 792.0 792.0
F000' 793.02
h,k,lmax 10,12,26 10,12,26
Nref 3664 3630
Tmin,Tmax 0.988,0.990 0.952,0.990
Tmin' 0.951
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.991 Theta(max)= 27.500
R(reflections)= 0.1137( 1566) wR2(reflections)= 0.3783( 3630)
S = 1.042 Npar= 226

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

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.224 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.22
Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.378 PLAT084_ALERT_2_B High R2 Value .................................. 0.38 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 11
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.114 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 500 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT431_ALERT_2_C Short Inter HL..A Contact F6 .. N1 .. 2.94 Ang.
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 6 ALERT type 3 Indicator that the structure quality may be low 1 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 23/04/2007; check.def file version of 23/04/2007
Datablock 2007src1029 - ellipsoid plot

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