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 = 0.0033 A Wavelength=0.71073

`Cell:`	`a=11.7383(3)`	`b=10.1001(2)`	`c=21.5543(7)`
	`alpha=90`	`beta=92.982(9)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`2551.97(12)`	`2551.97(12)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C14 H20 O2`	`?`
`Sum formula`	`C14 H20 O2`	`C14 H20 O2`
`Mr`	`220.30`	`220.30`
`Dx,g cm-3`	`1.147`	`1.147`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.075`	`0.075`
`F000`	`960.0`	`960.0`
`F000'`	`960.43`
`h,k,lmax`	`14,12,25`	`14,12,25`
`Nref`	`4529`	`4402`
`Tmin,Tmax`	`0.991,0.996`	`0.991,0.996`
`Tmin'`	`0.991`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.972 Theta(max)= 25.090

R(reflections)= 0.0533( 2154) wR2(reflections)= 0.1063( 4402)

S = 1.027 Npar= 327

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
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.56 Ratio
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.46 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.55 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C3      ..       5.18 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8      
Alert level G
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_2_G Check the Absolute Configuration of C1     .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C1'    .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C2     .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C2'    .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C3     .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C3'    .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C11    .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C11'   .....          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
  11 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   1 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 27/11/2007; check.def file version of 27/11/2007

Datablock s92 - ellipsoid plot

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