checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0076 A
Wavelength=0.71073



Cell:
a=20.1599(10)
b=11.7656(6)
c=8.7964(5)



alpha=90
beta=90
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
2086.45(19)

2086.45(19)


Space group
C m c 21   
Cmc2(1)    


Hall group
C 2c -2    
C 2c -2    

Moiety formula
C12 H16 Cl F8 N4 O4 P3

?


Sum formula
C12 H16 Cl F8 N4 O4 P3

C12 H16 Cl F8 N4 O4 P3



Mr
560.65
560.65



Dx,g cm-3
1.785
1.785



Z
4
4



Mu (mm-1)
0.513
0.513



F000
1128.0
1128.0


F000'
1130.63




h,k,lmax
26,15,11
25,15,11


Nref
1307[  2446]
2027        


Tmin,Tmax
0.940,0.985
0.941,0.985


Tmin'
0.940




Correction method= MULTI-SCAN




Data completeness= 1.55/0.83
Theta(max)= 27.440



R(reflections)= 0.0413(  1689)
wR2(reflections)= 0.1053(  2027)


S = 1.010
Npar= 152


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
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.39 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C6     -   C6_a   ...       1.43 Ang. 
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
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           27.44
           From the CIF: _reflns_number_total               2027
           Count of symmetry unique reflns         1307
           Completeness (_total/calc)            155.09%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       720
           Fraction of Friedel pairs measured     0.551
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   3 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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