checkCIF/PLATON report (basic structural check)

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

Datablock: 2008src0845

Bond precision: C-C = 0.0044 A Wavelength=0.71073

`Cell:`	`a=21.5955(7)`	`b=9.5241(3)`	`c=30.6167(10)`
	`alpha=90`	`beta=107.431(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`6008.0(3)`	`6008.0(3)`
`Space group`	`P 21/n`	`P21/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C23 H20 N2 O6`	`?`
`Sum formula`	`C23 H20 N2 O6`	`C23 H20 N2 O6`
`Mr`	`420.41`	`420.41`
`Dx,g cm-3`	`1.394`	`1.394`
`Z`	`12`	`12`
`Mu (mm-1)`	`0.102`	`0.102`
`F000`	`2640.0`	`2640.0`
`F000'`	`2641.42`
`h,k,lmax`	`28,12,39`	`27,12,39`
`Nref`	`13777`	`13704`
`Tmin,Tmax`	`0.984,0.991`	`0.984,0.991`
`Tmin'`	`0.984`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.995 Theta(max)= 27.480

R(reflections)= 0.0795( 8793) wR2(reflections)= 0.1653( 13704)

S = 1.068 Npar= 844

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
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          S     
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.54 Ratio
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.27 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
Alert level G
PLAT793_ALERT_4_G Check the Absolute Configuration of C3     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C4     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C5     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C7     .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C33    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C34    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C35    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C37    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C63    .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of C64    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C65    .....          S      
PLAT793_ALERT_4_G Check the Absolute Configuration of C67    .....          R      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
  12 ALERT level G = General alerts; check

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
  12 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 2008src0845 - ellipsoid plot

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