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 = 0.0049 A Wavelength=0.71073
Cell: a=7.2689(15) b=7.8204(16) c=15.025(3)
alpha=103.85(3) beta=99.40(3) gamma=92.57(3)
Temperature: 150 K
Calculated Reported
Volume 815.0(3) 815.0(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C13 H19 N2 O2, C F3 O3 S ?
Sum formula C14 H19 F3 N2 O5 S C14 H19 F3 N2 O5 S
Mr 384.38 384.37
Dx,g cm-3 1.566 1.566
Z 2 2
Mu (mm-1) 0.260 0.260
F000 400.0 400.0
F000' 400.52
h,k,lmax 9,10,19 9,10,19
Nref 3703 3230
Tmin,Tmax 0.981,0.990 0.969,0.990
Tmin' 0.969
Correction method= MULTI-SCANS
Data completeness= 0.872 Theta(max)= 27.380
R(reflections)= 0.0613( 1782) wR2(reflections)= 0.1594( 3230)
S = 0.960 Npar= 232

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.87 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.33 Sigma
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.38 From the CIF: _diffrn_reflns_theta_full 27.38 From the CIF: _reflns_number_total 3230 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3703 Completeness (_total/calc) 87.23% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.87
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scans PLAT245_ALERT_2_C U(iso) H2A Smaller than U(eq) N2 by ... 0.03 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbours of C14 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H19 N2 O2
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field. PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT793_ALERT_4_G The Model has Chirality at C4 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C6 (Verify) .... S
3 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 5 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 19/05/2009; check.def file version of 13/05/2009
Datablock s92 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry