checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=8.6272(2) b=16.6121(4) c=11.2470(3)
alpha=90 beta=107.452(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1537.68(7) 1537.68(7)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C13 H19 N2, F6 P ?
Sum formula C13 H19 F6 N2 P C13 H19 F6 N2 P
Mr 348.27 348.27
Dx,g cm-3 1.504 1.504
Z 4 4
Mu (mm-1) 0.239 0.239
F000 720.0 720.0
F000' 720.93
h,k,lmax 11,21,14 11,21,14
Nref 3528 3482
Tmin,Tmax 0.922,0.949 0.923,0.949
Tmin' 0.922
Correction method= MULTI-SCAN
Data completeness= 0.987 Theta(max)= 27.490
R(reflections)= 0.0388( 2864) wR2(reflections)= 0.1089( 3482)
S = 1.029 Npar= 239

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

Alert level B PLAT214_ALERT_2_B Atom F4' (Anion/Solvent) ADP max/min Ratio 5.10 prola
Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.24 PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. F4' .. 2.94 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of P1 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H19 N2
Alert level G PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 36.00 Perc. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 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 s92 - ellipsoid plot

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