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 = 0.0029 A Wavelength=0.71073
Cell: a=8.3420(17) b=12.846(3) c=22.736(5)
alpha=90 beta=90 gamma=90
Temperature: 150 K
Calculated Reported
Volume 2436.4(9) 2436.3(8)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab P 2ac 2ab
Moiety formula C26 H30 O9 ?
Sum formula C26 H30 O9 C26 H30 O9
Mr 486.50 486.50
Dx,g cm-3 1.326 1.326
Z 4 4
Mu (mm-1) 0.100 0.100
F000 1032.0 1032.0
F000' 1032.61
h,k,lmax 11,18,32 11,17,31
Nref 4128[ 7353] 3625
Tmin,Tmax 0.970,0.985 0.961,0.985
Tmin' 0.961
Correction method= EMPIRICAL
Data completeness= 0.88/0.49 Theta(max)= 30.400
R(reflections)= 0.0427( 2868) wR2(reflections)= 0.1050( 3625)
S = 1.090 Npar= 322

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.88 PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B REFLT03_ALERT_1_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 30.40 From the CIF: _diffrn_reflns_theta_full 30.40 From the CIF: _reflns_number_total 3625 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4128 Completeness (_total/calc) 87.81%
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.25 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 30.40 From the CIF: _reflns_number_total 3625 Count of symmetry unique reflns 4128 Completeness (_total/calc) 87.81% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C9 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C10 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C13 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C14 (Verify) .... S
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 2 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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