checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0084 A
Wavelength=0.71073



Cell:
a=26.860(3)
b=10.0338(9)
c=22.976(3)



alpha=90
beta=124.152(11)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5124.4(12)

5124.3(12)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C33 H25 N O2 P, Br

?


Sum formula
C33 H25 Br N O2 P

C33 H25 Br N O2 P



Mr
578.41
578.42



Dx,g cm-3
1.500
1.500



Z
8
8



Mu (mm-1)
1.700
1.700



F000
2368.0
2368.0


F000'
2367.35




h,k,lmax
28,10,24
28,10,24


Nref
3132        
3107        


Tmin,Tmax
0.885,0.983
0.848,0.983


Tmin'
0.844




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 21.960



R(reflections)= 0.0489(  2378)
wR2(reflections)= 0.1220(  3107)


S = 1.013
Npar= 352


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
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5262
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       8.00 Ratio
Alert level B
PLAT352_ALERT_3_B Short   N-H Bond (0.87A)   N1     -   H1B    ...       0.62 Ang. 
Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5262
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   8.8267
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.83      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C23    --  C24     ..       5.02 su   
PLAT245_ALERT_2_C U(iso) H1B     Smaller than U(eq) N1      by ...       0.03 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      19.98      
   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   6 ALERT type 3 Indicator that the structure quality may be low
   0 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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