checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 04skc0003p1

Bond precision: C-C = 0.0083 A Wavelength=0.71073

`Cell:`	`a=9.3454(19)`	`b=9.3736(19)`	`c=17.624(4)`
	`alpha=78.41(3)`	`beta=78.45(3)`	`gamma=89.86(3)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1480.6(6)`	`1480.5(5)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C16 H36 N, C8 H11 O12, 2(H2 O)`	`?`
`Sum formula`	`C24 H51 N O14`	`C24 H51 N O14`
`Mr`	`577.66`	`577.66`
`Dx,g cm-3`	`1.296`	`1.296`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.106`	`0.106`
`F000`	`628.0`	`628.0`
`F000'`	`628.40`
`h,k,lmax`	`12,12,22`	`11,12,22`
`Nref`	`6774`	`5375`
`Tmin,Tmax`	`0.985,0.997`	`0.979,0.997`
`Tmin'`	`0.979`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.793 Theta(max)= 27.480

R(reflections)= 0.1106( 2266) wR2(reflections)= 0.2993( 5375)

S = 0.982 Npar= 382

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
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.79      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.80      
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.111
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.299
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.127
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT084_ALERT_2_C High R2 Value ..................................       0.30      
PLAT245_ALERT_2_C U(iso) H11W    Smaller than U(eq) O1W     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H12W    Smaller than U(eq) O1W     by ...       0.02 AngSq
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H4     ..  H22W    ..       2.14 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.838(19) ......       2.11 su-Ra
              O1W  -H11W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(6), Rep     0.84(2) ......       3.00 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep   0.836(19) ......       2.63 su-Ra
              O2W  -H22W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(6), Rep     0.84(2) ......       3.00 su-Ra
              O2W  -H21W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.838(19) ......       2.11 su-Ra
              O1W  -H11W    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(5), Rep   0.836(19) ......       2.63 su-Ra
              O2W  -H22W    1.555   1.555                                      
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT793_ALERT_4_G Check the Absolute Configuration of C2     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C22    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C23    .....          R      
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  20 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   9 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
   9 ALERT type 3 Indicator that the structure quality may be low
   4 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 04skc0003p1 - ellipsoid plot

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