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 = 0.0025 A Wavelength=0.71073
Cell: a=9.2535(3) b=13.1779(4) c=9.6444(2)
alpha=90 beta=113.149(1) gamma=90
Temperature: 150 K
Calculated Reported
Volume 1081.37(5) 1081.36(5)
Space group P 21 P21
Hall group P 2yb P 2yb
Moiety formula C25 H30 O7 ?
Sum formula C25 H30 O7 C25 H30 O7
Mr 442.49 442.49
Dx,g cm-3 1.359 1.359
Z 2 2
Mu (mm-1) 0.099 0.099
F000 472.0 472.0
F000' 472.26
h,k,lmax 11,16,12 11,16,12
Nref 2307[ 4414] 4408
Tmin,Tmax 0.971,0.976 0.962,0.976
Tmin' 0.961
Correction method= EMPIRICAL
Data completeness= 1.91/1.00 Theta(max)= 26.370
R(reflections)= 0.0369( 3905) wR2(reflections)= 0.0855( 4408)
S = 1.039 Npar= 410

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

Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.56 Ratio
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unknown CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT390_ALERT_3_C Deviating Methyl C4 X-C-H Bond Angle ...... 102.40 Deg. PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C25 H30 O7
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 26.37 From the CIF: _reflns_number_total 4408 Count of symmetry unique reflns 2307 Completeness (_total/calc) 191.07% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2101 Fraction of Friedel pairs measured 0.911 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C12 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C13 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C16 (Verify) .... R
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 7 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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