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 = 0.0187 A
Wavelength=0.71073



Cell:
a=3.7872(3)
b=14.5657(11)
c=22.444(2)



alpha=90
beta=91.700(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1237.54(17)

1237.51(18)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C9 H6 Cl3 Cu3 N Se

C9 H6 Cl3 Cu3 N Se


Sum formula
C9 H6 Cl3 Cu3 N Se

C9 H6 Cl3 Cu3 N Se



Mr
504.11
504.08



Dx,g cm-3
2.706
2.706



Z
4
4



Mu (mm-1)
8.666
8.666



F000
956.0
956.0


F000'
961.49




h,k,lmax
4,18,29
4,18,29


Nref
2803        
2739        


Tmin,Tmax
0.600,0.841
0.252,0.846


Tmin'
0.147




Correction method= MULTI-SCAN




Data completeness= 0.977
Theta(max)= 27.420



R(reflections)= 0.0877(  1838)
wR2(reflections)= 0.1764(  2739)


S = 1.154
Npar= 154


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
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         19      
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.20      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Se1    --  Cu1     ..       6.80 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    --  Cl1_b   ..       9.92 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    --  Cl1     ..       9.28 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    --  Cl2     ..       7.60 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    --  Cl3_c   ..       6.68 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    --  Cl3_d   ..       5.96 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Cu2     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      27.27      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.22 Ratio
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          2 Times
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 s92 - ellipsoid plot





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