checkCIF/PLATON report (basic structural check)

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

Datablock: 04skc0011p-18

Bond precision: C-C = 0.0064 A Wavelength=0.71073

`Cell:`	`a=13.912(2)`	`b=14.2967(7)`	`c=16.456(2)`
	`alpha=64.325(8)`	`beta=78.777(9)`	`gamma=89.720(7)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2881.8(6)`	`2881.6(6)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`2(C8 H20 N), C4 H6 O6, 2(H2 O), 2(Br)`	`?`
`Sum formula`	`C20 H50 Br2 N2 O8`	`C20 H50 Br2 N2 O8`
`Mr`	`606.42`	`606.44`
`Dx,g cm-3`	`1.398`	`1.398`
`Z`	`4`	`4`
`Mu (mm-1)`	`2.854`	`2.854`
`F000`	`1272.0`	`1272.0`
`F000'`	`1270.30`
`h,k,lmax`	`18,18,21`	`18,18,21`
`Nref`	`13216`	`13207`
`Tmin,Tmax`	`0.760,0.918`	`0.763,0.919`
`Tmin'`	`0.752`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.999 Theta(max)= 27.480

R(reflections)= 0.0488( 9166) wR2(reflections)= 0.1111( 13207)

S = 1.012 Npar= 704

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 C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C83    --  C87     ..       5.82 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        N81     
PLAT245_ALERT_2_C U(iso) H1W     Smaller than U(eq) O1W     by ...       0.02 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc.
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O4W    -   H41W   ...       0.71 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O4A    ..  C61A    ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O31A   ..  C73B    ..       2.94 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........          4      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.831(18) ......       2.22 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep   0.833(19) ......       2.63 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(5), Rep   0.840(19) ......       2.63 su-Ra
              O2W  -H22W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.829(19) ......       2.11 su-Ra
              O3W  -H31W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep   0.838(19) ......       2.63 su-Ra
              O3W  -H32W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.831(18) ......       2.22 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(5), Rep   0.833(19) ......       2.63 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(5), Rep   0.840(19) ......       2.63 su-Ra
              O2W  -H22W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(5), Rep   0.838(19) ......       2.63 su-Ra
              O3W  -H32W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.829(19) ......       2.11 su-Ra
              O3W  -H31W    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.47(5), Rep     2.47(2) ......       2.50 su-Ra
              H21W -Br4#    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.45(5), Rep     2.44(2) ......       2.50 su-Ra
              H22W -Br3#    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.45(6), Rep     2.45(2) ......       3.00 su-Ra
              H32W -Br2#    1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              C4 H6 O6                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         15      
              Br                                                               
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         17      
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    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C33    .....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  24 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   8 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 04skc0011p-18 - ellipsoid plot

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