checkCIF/PLATON report (basic structural check)

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Datablock: 04skc0001c2c

Bond precision: C-C = 0.0093 A Wavelength=0.71073

`Cell:`	`a=25.065(5)`	`b=4.9767(10)`	`c=19.142(4)`
	`alpha=90`	`beta=129.42(3)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1844.6(10)`	`1844.7(6)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C3 H5 N2, C4 H5 O6`	`?`
`Sum formula`	`C7 H10 N2 O6`	`C7 H10 N2 O6`
`Mr`	`218.17`	`218.17`
`Dx,g cm-3`	`1.571`	`1.571`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.139`	`0.139`
`F000`	`912.0`	`912.0`
`F000'`	`912.63`
`h,k,lmax`	`32,6,24`	`32,6,24`
`Nref`	`2133`	`2017`
`Tmin,Tmax`	`0.988,0.992`	`0.988,0.992`
`Tmin'`	`0.988`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.946 Theta(max)= 27.480

R(reflections)= 0.0993( 730) wR2(reflections)= 0.1972( 2017)

S = 1.030 Npar= 163

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 B
CELLV02_ALERT_1_B  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 4
            Calculated cell volume su =      10.25
            Cell volume su given      =       6.00
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.193
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.19      
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         36 Perc.
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT432_ALERT_2_B Short Inter X...Y Contact  O4A    ..  C22B    ..       2.83 Ang. 
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total               2017
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2133
           Completeness (_total/calc)             94.56%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT213_ALERT_2_C Atom C24B    has ADP max/min Ratio .............       4.00 oblat
PLAT213_ALERT_2_C Atom C25B    has ADP max/min Ratio .............       3.50 prola
PLAT213_ALERT_2_C Atom C24A    has ADP max/min Ratio .............       4.00 oblat
PLAT213_ALERT_2_C Atom C25A    has ADP max/min Ratio .............       3.50 prola
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.26      
PLAT301_ALERT_3_C Main Residue  Disorder .........................      25.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.11 Sigma
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21A   ..  O4B     ..       2.88 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4     ..  O4A     ..       2.61 Ang. 
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         52      
PLAT793_ALERT_4_G Check the Absolute Configuration of C2     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          R      
   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 ALERT type 3 Indicator that the structure quality may be low
   5 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 04skc0001c2c - ellipsoid plot

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