checkCIF/PLATON report (basic structural check)

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

Datablock: an8809

Bond precision: C-C = 0.0079 A Wavelength=0.71073

`Cell:`	`a=7.2921(15)`	`b=8.0475(16)`	`c=26.378(5)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`273 K`

	`Calculated`	`Reported`
`Volume`	`1547.9(5)`	`1547.9(5)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`P 2ac 2ab`
`Moiety formula`	`C18 H24 O2`	`?`
`Sum formula`	`C18 H24 O2`	`C18 H24 O2`
`Mr`	`272.37`	`272.37`
`Dx,g cm-3`	`1.169`	`1.169`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.074`	`0.074`
`F000`	`592.0`	`592.0`
`F000'`	`592.26`
`h,k,lmax`	`9,10,34`	`9,10,34`
`Nref`	`2126[ 3655]`	`2072`
`Tmin,Tmax`	`0.964,0.979`
`Tmin'`	`0.964`

Correction method= Not given

Data completeness= 0.97/0.57 Theta(max)= 27.750

R(reflections)= 0.0967( 1957) wR2(reflections)= 0.4262( 2072)

S = 2.266 Npar= 182

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 B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.426
PLAT084_ALERT_2_B High R2 Value ..................................       0.43      
Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      2.266
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) ..............       2.27      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C15     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.75
           From the CIF: _reflns_number_total               2072
           Count of symmetry unique reflns         2126
           Completeness (_total/calc)             97.46%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        273 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        273 K    
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 13/08/2009; check.def file version of 12/08/2009

Datablock an8809 - ellipsoid plot

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