checkCIF/PLATON report (basic structural check)

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

Datablock: s80

Bond precision: C-C = 0.0041 A Wavelength=0.71069

`Cell:`	`a=8.270(5)`	`b=8.870(4)`	`c=13.050(9)`
	`alpha=81.84(3)`	`beta=84.41(3)`	`gamma=78.71(1)`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`926.9(10)`	`926.9(10)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C21 H22 O6`	`?`
`Sum formula`	`C21 H22 O6`	`C21 H22 O6`
`Mr`	`370.39`	`370.39`
`Dx,g cm-3`	`1.327`	`1.327`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.097`	`0.097`
`F000`	`392.0`	`392.0`
`F000'`	`392.22`
`h,k,lmax`	`10,11,16`	`10,11,16`
`Nref`	`4264`	`3801`
`Tmin,Tmax`
`Tmin'`

Correction method= Not given

Data completeness= 0.891 Theta(max)= 27.500

R(reflections)= 0.0425( 1145) wR2(reflections)= 0.1216( 3801)

S = 0.446 Npar= 307

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.12 Ratio
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.446
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               3801
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4264
           Completeness (_total/calc)             89.14%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.89      
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         30 Perc.
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio
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 ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C21 H22 O6                                                       
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
   5 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   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 13/08/2009; check.def file version of 12/08/2009

Datablock s80 - ellipsoid plot

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