checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0061p21c
Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=10.7285(4) b=7.7897(3) c=8.8064(3)
alpha=90 beta=106.793(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 704.58(5) 704.58(4)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C4 H10 N O, 0.5(C4 H2 O4) ?
Sum formula C6 H11 N O3 C6 H11 N O3
Mr 145.16 145.16
Dx,g cm-3 1.368 1.368
Z 4 4
Mu (mm-1) 0.110 0.110
F000 312.0 312.0
F000' 312.18
h,k,lmax 13,10,11 13,10,11
Nref 1616 1184
Tmin,Tmax 0.964,0.977 0.959,0.977
Tmin' 0.958
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.733 Theta(max)= 27.480
R(reflections)= 0.0407( 915) wR2(reflections)= 0.1106( 1184)
S = 1.091 Npar= 95

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 1184 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1616 Completeness (_total/calc) 73.27% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.73 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.73 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.86 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C4 H10 N O
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 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 06skc0061p21c - ellipsoid plot

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