checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: ssf1328
Bond precision: C-C = 0.0044 A Wavelength=0.69050
Cell: a=6.6154(15) b=30.477(7) c=15.282(3)
alpha=90 beta=90.924(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3080.7(12) 3080.7(12)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C8 H20 N, C5 H5 O4 ?
Sum formula C13 H25 N O4 C13 H25 N O4
Mr 259.34 259.34
Dx,g cm-3 1.118 1.118
Z 8 8
Mu (mm-1) 0.095 0.082
F000 1136.0 1136.0
F000' 1135.84
h,k,lmax 7,33,16 7,33,16
Nref 4421 4405
Correction method= Not given
Data completeness= Ratio = 0.996 Theta(max)= 22.540
R(reflections)= 0.0498( 2532) wR2(reflections)= 0.1323( 4405)
S = 0.971 Npar= 346

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 = 0.5551
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.106 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT230_ALERT_2_C Hirshfeld Test Diff for N45 -- C44 .. 5.40 su PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C8 H20 N PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C5 H5 O4
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 1 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 2 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 ssf1328 - ellipsoid plot

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