checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: ssg0307
Bond precision: C-C = 0.0020 A Wavelength=0.68950
Cell: a=5.3880(13) b=9.921(3) c=18.265(5)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 976.3(5) 976.3(5)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab ?
Moiety formula C4 H6 O6, C3 H6 N2 O ?
Sum formula C7 H12 N2 O7 C7 H12 N2 O7
Mr 236.19 236.19
Dx,g cm-3 1.607 1.607
Z 4 4
Mu (mm-1) 0.160 0.145
F000 496.0 496.0
F000' 495.92
h,k,lmax 6,12,23 6,12,23
Nref 1318[ 2224] 2167
Tmin,Tmax 0.931,0.991
Correction method= AbsCorr=NONE
Data completeness= 1.64[0.97] Theta(max)= 26.590
R(reflections)= 0.0311( 2085) wR2(reflections)= 0.0823( 2167)
S = 1.044 Npar= 153

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
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 0.931 From the CIF: _exptl_absorpt_correction_T_max 0.991 STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 0.800 From the CIF: _refine_ls_abs_structure_Flack_su 0.900 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.90 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 0.80 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C4 H6 O6
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 26.59 From the CIF: _reflns_number_total 2167 Count of symmetry unique reflns 1318 Completeness (_total/calc) 164.42% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 849 Fraction of Friedel pairs measured 0.644 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2 ... S PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3 ... S
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 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 7 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 ssg0307 - ellipsoid plot

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