checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src1083
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=22.6513(8) b=7.5907(5) c=22.7311(14)
alpha=90 beta=101.110(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3835.1(4) 3835.1(4)
Space group P 2/n P2/n
Hall group -P 2yac ?
Moiety formula C24 H16 N2 O4 ?
Sum formula C24 H16 N2 O4 C24 H16 N2 O4
Mr 396.39 396.39
Dx,g cm-3 1.373 1.373
Z 8 8
Mu (mm-1) 0.095 0.095
F000 1648.0 1648.0
F000' 1648.81
h,k,lmax 26,9,27 25,9,27
Nref 6748 6422
Tmin,Tmax 0.975,0.991 0.967,0.991
Tmin' 0.966
Correction method= MULTI-SCAN
Data completeness= 0.952 Theta(max)= 25.000
R(reflections)= 0.0763( 3716) wR2(reflections)= 0.2287( 6422)
S = 1.055 Npar= 643

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

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.99 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.68 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C12 - C15 ... 1.45 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C13 - C17 ... 1.44 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C5 .. C156 .. 3.14 Ang. PLAT722_ALERT_1_C Angle Calc 122.00, Rep 120.80 Dev... 1.20 Deg. C132 -C133 -H133 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C24 H16 N2 O4
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 5.48 PLAT301_ALERT_3_G Note Main Residue Disorder .................... 33.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 746 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 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 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008src1083 - ellipsoid plot

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