checkCIF/PLATON report (basic structural check)

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

Datablock: 06skc0058p21c

Bond precision: C-C = 0.0025 A Wavelength=0.71073

`Cell:`	`a=7.5550(3)`	`b=10.9180(4)`	`c=8.1170(2)`
	`alpha=90`	`beta=111.565(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`622.67(4)`	`622.67(4)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C6 H18 N2, C2 O4, 2(H2 O)`	`?`
`Sum formula`	`C8 H22 N2 O6`	`C8 H22 N2 O6`
`Mr`	`242.28`	`242.28`
`Dx,g cm-3`	`1.292`	`1.292`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.109`	`0.109`
`F000`	`264.0`	`264.0`
`F000'`	`264.16`
`h,k,lmax`	`8,12,9`	`8,12,8`
`Nref`	`895`	`635`
`Tmin,Tmax`	`0.974,0.981`	`0.958,0.981`
`Tmin'`	`0.957`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.709 Theta(max)= 23.320

R(reflections)= 0.0323( 573) wR2(reflections)= 0.0821( 635)

S = 1.081 Npar= 85

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           23.32
           From the CIF: _diffrn_reflns_theta_full          23.32
           From the CIF: _reflns_number_total                635
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns          895
           Completeness (_total/calc)             70.95%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.71      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.71      
Alert level B
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5570
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   7.4706
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5570
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.47      
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   7 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 06skc0058p21c - ellipsoid plot

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