checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: ssf1338
Bond precision: C-C = 0.0022 A Wavelength=0.69050
Cell: a=5.5097(15) b=9.529(2) c=13.030(3)
alpha=104.839(3) beta=91.938(3) gamma=95.093(3)
Temperature: 120 K
Calculated Reported
Volume 657.5(3) 657.5(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C4 H6 O4, 2(C3 H6 N2 O) ?
Sum formula C10 H18 N4 O6 C10 H18 N4 O6
Mr 290.28 290.28
Dx,g cm-3 1.466 1.466
Z 2 2
Mu (mm-1) 0.137 0.122
F000 308.0 308.0
F000' 307.93
h,k,lmax 7,12,16 7,12,16
Nref 3016 2909
Tmin,Tmax 0.986,0.995
Correction method= AbsCorr=NONE
Data completeness= Ratio = 0.965 Theta(max)= 26.640
R(reflections)= 0.0507( 2337) wR2(reflections)= 0.1486( 2909)
S = 1.035 Npar= 183

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

Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.986 From the CIF: _exptl_absorpt_correction_T_max 0.995 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.18 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 300 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C3 H6 N2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 1 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 ssf1338 - ellipsoid plot

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