checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0062p21n
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=9.2008(3) b=23.6311(10) c=10.4061(4)
alpha=90 beta=95.173(3) gamma=90
Temperature: 260 K
Calculated Reported
Volume 2253.33(15) 2253.33(15)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C8 H6 O8, 2(C7 H10 N) ?
Sum formula C22 H26 N2 O8 C11 H13 N O4
Mr 446.45 223.22
Dx,g cm-3 1.316 1.316
Z 4 8
Mu (mm-1) 0.101 0.101
F000 944.0 944.0
F000' 944.54
h,k,lmax 10,26,11 10,26,11
Nref 3246 3232
Tmin,Tmax 0.982,0.996 0.968,0.996
Tmin' 0.968
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.996 Theta(max)= 23.270
R(reflections)= 0.0429( 2215) wR2(reflections)= 0.1067( 3232)
S = 0.983 Npar= 301

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

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5559 PLAT420_ALERT_2_B D-H Without Acceptor O4B - *H4 ... ? PLAT420_ALERT_2_B D-H Without Acceptor O31A - *H31 ... ?
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT221_ALERT_4_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT480_ALERT_4_C Long H...A H-Bond Reported H34 .. O1A .. 2.79 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H24A .. O31B .. 2.66 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H31 .. O4A .. 2.80 Ang.
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 1 ALERT type 3 Indicator that the structure quality may be low 4 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 29/04/2008; check.def file version of 22/04/2008
Datablock 06skc0062p21n - ellipsoid plot

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