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 = 0.0060 A Wavelength=0.71073
Cell: a=7.4038(5) b=7.5670(6) c=10.7531(11)
alpha=89.924(4) beta=72.445(4) gamma=73.549(6)
Temperature: 120 K
Calculated Reported
Volume 548.53(8) 548.53(8)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C11 H10 N2 O5 ?
Sum formula C11 H10 N2 O5 C11 H10 N2 O5
Mr 250.21 250.21
Dx,g cm-3 1.515 1.515
Z 2 2
Mu (mm-1) 0.122 0.122
F000 260.0 260.0
F000' 260.16
h,k,lmax 9,9,13 9,9,13
Nref 2251 2231
Tmin,Tmax 0.997,0.998 0.964,0.998
Tmin' 0.964
Correction method= MULTI-SCAN
Data completeness= 0.991 Theta(max)= 26.370
R(reflections)= 0.0759( 1260) wR2(reflections)= 0.1693( 2231)
S = 1.035 Npar= 204

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 C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.168 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.17 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 3 ALERT type 3 Indicator that the structure quality may be low 0 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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