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 = 0.0050 A Wavelength=0.71073

`Cell:`	`a=10.7087(10)`	`b=11.4437(13)`	`c=13.7080(15)`
	`alpha=110.139(4)`	`beta=91.011(4)`	`gamma=96.298(4)`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`1564.9(3)`	`1564.9(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C9 H14 Cl2 O`	`?`
`Sum formula`	`C9 H14 Cl2 O`	`C9 H14 Cl2 O`
`Mr`	`209.10`	`209.10`
`Dx,g cm-3`	`1.331`	`1.331`
`Z`	`6`	`6`
`Mu (mm-1)`	`0.575`	`0.575`
`F000`	`660.0`	`660.0`
`F000'`	`661.98`
`h,k,lmax`	`12,13,16`	`12,13,16`
`Nref`	`5563`	`5440`
`Tmin,Tmax`	`0.946,0.955`	`0.944,0.951`
`Tmin'`	`0.944`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.978 Theta(max)= 25.050

R(reflections)= 0.0611( 3030) wR2(reflections)= 0.1309( 5440)

S = 1.061 Npar= 337

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 C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        400 Deg. 
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         22      
Alert level G
PLAT793_ALERT_2_G Check the Absolute Configuration of C1     .....          R      
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 C3     .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C3'    .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C3"    .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C4     .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C4'    .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C4"    .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C5     .....          R      
PLAT793_ALERT_2_G Check the Absolute Configuration of C5'    .....          S      
PLAT793_ALERT_2_G Check the Absolute Configuration of C5"    .....          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
  13 ALERT level G = General alerts; check

   1 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
   3 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

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry