checkCIF/PLATON report (basic structural check)

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

Datablock: 07skc0009p-1

Bond precision: C-C = 0.0076 A Wavelength=0.71073

`Cell:`	`a=8.3059(4)`	`b=10.8568(8)`	`c=15.6687(11)`
	`alpha=71.627(3)`	`beta=77.606(4)`	`gamma=81.799(4)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1305.36(15)`	`1305.36(15)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`2(C8 H20 N), C4 H4 O6, H2 O, O`	`?`
`Sum formula`	`C20 H46 N2 O8`	`C20 H48 N2 O8`
`Mr`	`442.59`	`444.60`
`Dx,g cm-3`	`1.126`	`1.131`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.085`	`0.086`
`F000`	`488.0`	`492.0`
`F000'`	`488.26`
`h,k,lmax`	`10,14,20`	`10,14,20`
`Nref`	`5983`	`5901`
`Tmin,Tmax`	`0.992,0.998`	`0.992,0.998`
`Tmin'`	`0.991`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.986 Theta(max)= 27.480

R(reflections)= 0.1202( 3285) wR2(reflections)= 0.2818( 5901)

S = 1.085 Npar= 301

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
DIFMX01_ALERT_2_A  The maximum difference density is > 0.1*ZMAX*2.00
            _refine_diff_density_max given =      1.759
            Test value =      1.600
PLAT097_ALERT_2_A Maximum (Positive) Residual Density ............       1.76 e/A**
Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       5.66      
PLAT430_ALERT_2_B Short Inter D...A Contact  O1WA   ..  O4B     ..       2.65 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1WA   ..  O4A     ..       2.82 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4A    ..  O1WB    ..       2.77 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4B    ..  O1WB    ..       2.70 Ang. 
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.120
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.282
PLAT082_ALERT_2_C High R1 Value ..................................       0.12      
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.19      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.14      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O1WA     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O1WB     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21W   ..  O1A     ..       2.62 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          2      
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.839(19) ......       2.11 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.833(19) ......       2.11 su-Ra
              O2W  -H22W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.839(19) ......       2.11 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.833(19) ......       2.11 su-Ra
              O2W  -H22W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.839(19) ......       2.11 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C8 H20 N                                                         
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:C20 H48 N2 O8
            Atom count from the _atom_site data:  C20 H46 N2 O8
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    2
           From the CIF: _chemical_formula_sum  C20 H48 N2 O8
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         40.00     40.00    0.00
           H         96.00     92.00    4.00
           N          4.00      4.00    0.00
           O         16.00     16.00    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      
   2 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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 07skc0009p-1 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry