checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: ssg0304

Bond precision: C-C = 0.0031 A Wavelength=0.67100

`Cell:`	`a=7.5842(14)`	`b=8.2124(16)`	`c=32.363(6)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2015.7(7)`	`2015.7(7)`
`Space group`	`P 21 21 21`	`P212121`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C4 H5 O6, C4 H7 N2`	`?`
`Sum formula`	`C8 H12 N2 O6`	`C8 H12 N2 O6`
`Mr`	`232.20`	`232.20`
`Dx,g cm-3`	`1.530`	`1.530`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.136`	`0.132`
`F000`	`976.0`	`976.0`
`F000'`	`975.83`
`h,k,lmax`	`9,10,40`	`9,10,40`
`Nref`	`2407[ 4137]`	`2392`
`Tmin,Tmax`
`Tmin'`

Correction method= Not given

Data completeness= 0.99[0.58] Theta(max)= 24.800

R(reflections)= 0.0316( 2175) wR2(reflections)= 0.0785( 2392)

S = 1.108 Npar= 303

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.67 Ratio
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
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.89      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...      10.00      
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero .......     -10.00      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H41    ..  O3      ..       2.65 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C4 H7 N2                                                         
Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
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           24.80
           From the CIF: _reflns_number_total               2392
           Count of symmetry unique reflns         2407
           Completeness (_total/calc)             99.38%
           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
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C32    ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C33    ...          R      
   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   2 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
  10 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 ssg0304 - ellipsoid plot

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