checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src1124
Bond precision: C-C = 0.0041 A Wavelength=0.71073
Cell: a=8.713(4) b=6.582(4) c=15.739(7)
alpha=90 beta=101.70(5) gamma=90
Temperature: 120 K
Calculated Reported
Volume 883.9(8) 883.9(8)
Space group P 21 P2(1)
Hall group P 2yb P 2yb
Moiety formula C18 H23 N O6 C18 H23 N O6
Sum formula C18 H23 N O6 C18 H23 N O6
Mr 349.37 349.37
Dx,g cm-3 1.313 1.313
Z 2 2
Mu (mm-1) 0.099 0.099
F000 372.0 372.0
F000' 372.21
h,k,lmax 11,8,20 11,8,20
Nref 2214[ 4069] 3834
Tmin,Tmax 0.993,0.999 0.943,0.999
Tmin' 0.942
Correction method= MULTI-SCAN
Data completeness= 1.73/0.94 Theta(max)= 27.500
R(reflections)= 0.0570( 3081) wR2(reflections)= 0.1043( 3834)
S = 1.380 Npar= 233

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

Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact O5 .. C7 .. 2.85 Ang.
Alert level C 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 27.50 From the CIF: _reflns_number_total 3834 Count of symmetry unique reflns 2214 Completeness (_total/calc) 173.17% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1620 Fraction of Friedel pairs measured 0.732 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C2 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C5 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) .... R
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 4 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 0 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 04src1124 - ellipsoid plot

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