checkCIF/PLATON report (basic structural check)

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

Datablock: 04mbh0601

Bond precision: C-C = 0.0039 A Wavelength=0.71073

`Cell:`	`a=7.393(1)`	`b=8.215(4)`	`c=23.323(16)`
	`alpha=90.87(3)`	`beta=98.16(2)`	`gamma=99.94(3)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1380.0(12)`	`1380.0(12)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`2(C7 H16 N), 2(C4 H5 O6), H2 O, O`	`?`
`Sum formula`	`C22 H44 N2 O14`	`C11 H23 N O7`
`Mr`	`560.59`	`281.30`
`Dx,g cm-3`	`1.349`	`1.354`
`Z`	`2`	`4`
`Mu (mm-1)`	`0.112`	`0.112`
`F000`	`604.0`	`608.0`
`F000'`	`604.39`
`h,k,lmax`	`9,10,30`	`9,10,30`
`Nref`	`6329`	`6189`
`Tmin,Tmax`	`0.978,0.993`	`0.978,0.993`
`Tmin'`	`0.978`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.978 Theta(max)= 27.480

R(reflections)= 0.0588( 3715) wR2(reflections)= 0.1525( 6189)

S = 1.028 Npar= 358

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
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W     
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1A    ..  O1W     ..       2.83 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O1W     ..       2.80 Ang. 
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.688
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.69 e/A**
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.60 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C2      ..       5.33 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.13      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C4 H5 O6                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              O                                                                
Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C11 H23 N1 O7
            Atom count from the _atom_site data:  C11 H22 N1 O7
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C11 H23 N O7
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         44.00     44.00    0.00
           H         92.00     88.00    4.00
           N          4.00      4.00    0.00
           O         28.00     28.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT793_ALERT_4_G Check the Absolute Configuration of C2     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C32    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C33    .....          S      
   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   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 04mbh0601 - ellipsoid plot

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