HTTP/1.1 200 OK Date: Fri, 04 May 2007 12:14:33 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: 2007src0546
Bond precision: C-C = 0.0032 A Wavelength=0.71073
Cell: a=18.0459(5) b=16.9680(5) c=9.5823(1)
alpha=90 beta=97.198(2) gamma=90
Calculated Reported
Volume 2911.00(12) 2911.00(12)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C13 H16 N, F6 P ?
Sum formula C13 H16 F6 N P C13 H16 F6 N P
Mr 331.24 331.24
Dx,g cm-3 1.512 1.512
Z 8 8
Mu (mm-1) 0.247 0.247
F000 1360.0 1360.0
F000' 1361.86
h,k,lmax 23,22,12 23,22,12
Nref 6698 6664
Tmin,Tmax 0.965,0.990 0.952,0.990
Tmin' 0.952
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.995 Theta(max)= 27.500
R(reflections)= 0.0552( 4815) wR2(reflections)= 0.1583( 6664)
S = 1.040 Npar= 416

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

Alert level A PLAT213_ALERT_2_A Atom F9' has ADP max/min Ratio ............. 5.10 prola PLAT213_ALERT_2_A Atom F10' has ADP max/min Ratio ............. 7.30 prola PLAT220_ALERT_2_A Large Non-Solvent F Ueq(max)/Ueq(min) ... 6.04 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for P2
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for P1
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT213_ALERT_2_C Atom F7' has ADP max/min Ratio ............. 3.40 prola PLAT213_ALERT_2_C Atom F12' has ADP max/min Ratio ............. 3.40 prola PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.21 PLAT301_ALERT_3_C Main Residue Disorder ......................... 9.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 35.30 Deg. F12' -P2 -F12 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.10 Deg. F9' -P2 -F9 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 33.00 Deg. F10' -P2 -F10 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 38.50 Deg. F7 -P2 -F7' 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C13 H16 N
4 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 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 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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 2007src0546 - ellipsoid plot

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