checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1065
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=7.9832(6) b=8.8773(7) c=12.1929(10)
alpha=95.866(3) beta=107.215(4) gamma=114.500(4)
Temperature: 120 K
Calculated Reported
Volume 725.49(11) 725.49(10)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C10 H18 N3 O, C2 F3 O2 ?
Sum formula C12 H18 F3 N3 O3 C12 H18 F3 N3 O3
Mr 309.29 309.29
Dx,g cm-3 1.416 1.416
Z 2 2
Mu (mm-1) 0.127 0.127
F000 324.0 324.0
F000' 324.22
h,k,lmax 10,11,15 10,11,15
Nref 3331 3301
Tmin,Tmax 0.988,0.994 0.985,0.994
Tmin' 0.985
Correction method= MULTI-SCAN
Data completeness= 0.991 Theta(max)= 27.480
R(reflections)= 0.0792( 2183) wR2(reflections)= 0.1416( 3301)
S = 1.151 Npar= 222

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

Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C212
Alert level C PLAT213_ALERT_2_C Atom F213 has ADP max/min Ratio ..... 3.20 prola PLAT213_ALERT_2_C Atom F12 has ADP max/min Ratio ..... 3.20 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.60 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 5 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 F3 O2
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 16.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 124 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 6.70 Deg. C212 -C11 -C12 1.555 1.555 1.555 PLAT793_ALERT_4_G The Model has Chirality at C3 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C7 (Verify) .... S 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 6 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 4 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 2009src1065 - ellipsoid plot

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