HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 15:04:10 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: 01sot039
Bond precision: C-C = 0.0043 A Wavelength=0.71073
Cell: a=7.5556(3) b=8.0446(3) c=22.9549(8)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1395.24(9) 1395.24(9)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C15 H20 O4 ?
Sum formula C15 H20 O4 C15 H20 O4
Mr 264.31 264.31
Dx,g cm-3 1.258 1.258
Z 4 4
Mu (mm-1) 0.090 0.090
F000 568.0 568.0
F000' 568.31
h,k,lmax 8,8,25 8,8,25
Nref 1189( 1996) 1860
Tmin,Tmax 0.989,0.993 0.978,0.993
Tmin' 0.978
Correction method= 'MULTI-SCAN'
Data completeness= 1.56( 0.93) Theta(max)= 23.25
R(reflections)= 0.0507( 1668) wR2(reflections)= 0.1368( 1860)
S = 1.033 Npar= 175

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

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.25 Deg. PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5554 PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.78 Sigma
Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 1.900 From the CIF: _refine_ls_abs_structure_Flack_su 1.700 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.70 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 1.90 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 23.25 From the CIF: _reflns_number_total 1860 Count of symmetry unique reflns 1189 Completeness (_total/calc) 156.43% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 671 Fraction of Friedel pairs measured 0.564 Are heavy atom types Z>Si present no
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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

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 12/04/2005; check.def file version of 22/03/2005
Datablock 01sot039 - ellipsoid plot

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