checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 07skc0005cc
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=5.3007(4) b=19.374(2) c=10.0780(9)
alpha=90 beta=94.012(6) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1032.43(16) 1032.43(16)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C5 H8 O4, C3 H6 N2 O ?
Sum formula C8 H14 N2 O5 C8 H14 N2 O5
Mr 218.21 218.21
Dx,g cm-3 1.404 1.404
Z 4 4
Mu (mm-1) 0.117 0.117
F000 464.0 464.0
F000' 464.28
h,k,lmax 6,24,13 6,24,13
Nref 1188[ 2364] 1186
Tmin,Tmax 0.972,0.990 0.971,0.989
Tmin' 0.971
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.00[0.50] Theta(max)= 27.450
R(reflections)= 0.0418( 1005) wR2(reflections)= 0.1110( 1186)
S = 1.072 Npar= 139

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.50 Sigma
Alert level C STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -10.000 From the CIF: _refine_ls_abs_structure_Flack_su 10.000 PLAT318_ALERT_2_C Check Hybridisation of N21 in Main Residue . ? PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C5 H8 O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C3 H6 N2 O
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.45 From the CIF: _reflns_number_total 1186 Count of symmetry unique reflns 1188 Completeness (_total/calc) 99.83% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 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 6 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 07skc0005cc - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry