checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src0807


Bond precision:
   C-C = 0.0058 A
Wavelength=0.71073



Cell:
a=11.681(19)
b=19.120(15)
c=8.296(13)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1853(4)

1853(4)


Space group
P n a 21   
Pna2(1)    


Hall group
P 2c -2n   
P 2c -2n   

Moiety formula
C20 H16 Cl2 N O2, Cl

C20 H16 Cl2 N O2, Cl


Sum formula
C20 H16 Cl3 N O2

C20 H16 Cl3 N O2



Mr
408.69
408.69



Dx,g cm-3
1.465
1.465



Z
4
4



Mu (mm-1)
0.509
0.509



F000
840.0
840.0


F000'
842.07




h,k,lmax
15,24,10
14,24,10


Nref
2208[  4129]
3685        


Tmin,Tmax
0.952,0.970
0.888,0.970


Tmin'
0.885




Correction method= MULTI-SCAN




Data completeness= 1.67/0.89
Theta(max)= 27.160



R(reflections)= 0.0540(  2757)
wR2(reflections)= 0.1105(  3685)


S = 1.041
Npar= 265


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
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl1    ..  Cl2     ..       2.76 Ang. 
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl3    ..  Cl1'    ..       2.77 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Cl1    ..  C1'     ..       1.98 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Cl1    ..  C2'     ..       2.57 Ang. 
Alert level B
PLAT148_ALERT_3_B su on the      a  - Axis is Too Large (x 1000) .         19 Ang. 
PLAT148_ALERT_3_B su on the      c  - Axis is Too Large (x 1000) .         13 Ang. 
PLAT326_ALERT_2_B Check for Possibly Missing H on sp3? Carbon ....       <C1'     
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl1    ..  O2      ..       2.89 Ang. 
Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Cl2     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.16
           From the CIF: _reflns_number_total               3685
           Count of symmetry unique reflns         2208
           Completeness (_total/calc)            166.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1477
           Fraction of Friedel pairs measured     0.669
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       7.00 Perc.
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.70 Deg. 
              C2   -C3   -C2'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.60 Deg. 
              C1   -CL2  -C2'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.40 Deg. 
              C1'  -CL3  -C2      1.555   1.555   1.555                        
   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 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 2005src0807 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry