checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1152
Bond precision: C-C = 0.0091 A Wavelength=0.71073
Cell: a=8.3907(5) b=8.7207(4) c=15.3024(9)
alpha=87.410(4) beta=75.837(3) gamma=62.831(3)
Temperature: 120 K
Calculated Reported
Volume 963.02(10) 963.02(9)
Space group P -1 P -1
Hall group -P 1 -P 1
Moiety formula C22 H18 N4 O4 C22 H18 N4 O4
Sum formula C22 H18 N4 O4 C22 H18 N4 O4
Mr 402.40 402.40
Dx,g cm-3 1.388 1.388
Z 2 2
Mu (mm-1) 0.098 0.098
F000 420.0 420.0
F000' 420.19
h,k,lmax 9,10,18 9,10,18
Nref 3395 3379
Tmin,Tmax 0.988,0.999 0.986,0.999
Tmin' 0.986
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 25.000
R(reflections)= 0.1043( 2186) wR2(reflections)= 0.2259( 3379)
S = 1.147 Npar= 276

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 RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.104 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT731_ALERT_1_C Bond Calc 0.99(5), Rep 1.00(2) ...... 2.50 su-Ra N1 -H1N 1.555 1.555
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 2009src1152 - ellipsoid plot

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