HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:51:34 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0040 A Wavelength=0.71073

`Cell:`	`a=8.1183(7)`	`b=5.9280(5)`	`c=9.0398(7)`
	`alpha=90`	`beta=113.000(7)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`400.46(6)`	`400.46(6)`
`Space group`	`P 21`	`P21`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C8 H12 O4`	`?`
`Sum formula`	`C8 H12 O4`	`C16 H24 O8`
`Mr`	`172.18`	`344.35`
`Dx,g cm-3`	`1.428`	`1.428`
`Z`	`2`	`1`
`Mu (mm-1)`	`0.115`	`0.115`
`F000`	`184.0`	`184.0`
`F000'`	`184.12`
`h,k,lmax`	`9,7,10`	`9,7,10`
`Nref`	`776( 1402)`	`1360`
`Tmin,Tmax`	`0.986,0.989`	`0.977,0.989`
`Tmin'`	`0.977`

Correction method= 'MULTI-SCAN'

Data completeness= 1.75( 0.97) Theta(max)= 25.01

R(reflections)= 0.0374( 1063) wR2(reflections)= 0.0751( 1360)

S = 0.995 Npar= 158

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
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
Alert level C
STRVA01_ALERT_2_C           Chirality of atom sites is inverted?
           From the CIF: _refine_ls_abs_structure_Flack    2.300
           From the CIF: _refine_ls_abs_structure_Flack_su    1.300
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       1.30       
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       2.30       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               1360
           Count of symmetry unique reflns          776
           Completeness (_total/calc)            175.26%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       584
           Fraction of Friedel pairs measured     0.753
           Are heavy atom types Z>Si present         no
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 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
   0 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005

Datablock s92 - ellipsoid plot

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