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 = 0.0055 A Wavelength=0.71073
Cell: a=7.7830(7) b=7.4943(8) c=18.919(2)
alpha=90 beta=90.027(4) gamma=90
Temperature: 150 K
Calculated Reported
Volume 1103.51(19) 1103.5(2)
Space group P 21 P2(1)
Hall group P 2yb P 2yb
Moiety formula C24 H29 O8 ?
Sum formula C24 H29 O8 C24 H29 O8
Mr 445.47 445.47
Dx,g cm-3 1.341 1.341
Z 2 2
Mu (mm-1) 0.100 0.100
F000 474.0 474.0
F000' 474.28
h,k,lmax 9,8,22 8,8,22
Nref 2104[ 3879] 3205
Tmin,Tmax 0.976,0.985 0.961,0.985
Tmin' 0.961
Correction method= EMPIRICAL
Data completeness= 1.52/0.83 Theta(max)= 25.020
R(reflections)= 0.0535( 2334) wR2(reflections)= 0.1293( 3205)
S = 0.998 Npar= 295

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 ....... 0.90
Alert level C PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O6 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 5 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... !
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 25.02 From the CIF: _reflns_number_total 3205 Count of symmetry unique reflns 2104 Completeness (_total/calc) 152.33% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1101 Fraction of Friedel pairs measured 0.523 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C17 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C18 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C20 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C21 (Verify) .... S
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 6 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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