checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0090 A
Wavelength=0.71073



Cell:
a=10.60340(15)
b=10.60340(15)
c=6.3943(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
718.93(3)

718.92(2)


Space group
P -4 21 m  
P -4 2(1) m


Hall group
P -4 2ab   
P -4 2ab   

Moiety formula
C10 H22 Se Sn2

?


Sum formula
C10 H22 Se Sn2

C10 H22 Se Sn2



Mr
458.66
458.62



Dx,g cm-3
2.119
2.119



Z
2
2



Mu (mm-1)
5.970
5.970



F000
432.0
432.0


F000'
429.33




h,k,lmax
13,13,8
13,13,8


Nref
531[   896]
896        


Tmin,Tmax
0.147,0.434
0.199,0.489


Tmin'
0.084




Correction method= MULTI-SCAN




Data completeness= 1.69/1.00
Theta(max)= 27.570



R(reflections)= 0.0378(   895)
wR2(reflections)= 0.0928(   896)


S = 1.221
Npar= 42


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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.126
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C2     ...       1.36 Ang. 
PLAT731_ALERT_1_C Bond    Calc    1.413(7), Rep   1.413(15) ......       2.14 su-Ra
              C2   -C2      1.555   3.655                                      
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           27.57
           From the CIF: _reflns_number_total                896
           Count of symmetry unique reflns          531
           Completeness (_total/calc)            168.74%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       365
           Fraction of Friedel pairs measured     0.687
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.12      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 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 s92 - ellipsoid plot





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