checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0682


Bond precision:
   C-C = 0.0060 A
Wavelength=0.71073



Cell:
a=9.9105(9)
b=13.1978(18)
c=19.491(2)



alpha=72.837(9)
beta=87.908(8)
gamma=84.906(10)


Temperature: 
120 K






Calculated
Reported


Volume
2426.1(5)

2426.1(5)


Space group
P -1       
P-1        


Hall group
-P 1       
-P1        

Moiety formula
C52 H68 Br4 O4

C52 H68 Br4 O4


Sum formula
C52 H68 Br4 O4

C52 H68 Br4 O4



Mr
1076.67
1076.70



Dx,g cm-3
1.474
1.474



Z
2
2



Mu (mm-1)
3.361
3.361



F000
1104.0
1104.0


F000'
1102.14




h,k,lmax
12,17,25
12,17,25


Nref
11117        
11093        


Tmin,Tmax
0.323,0.874
0.362,0.877


Tmin'
0.268




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0582(  6060)
wR2(reflections)= 0.1477( 11093)


S = 1.017
Npar= 622


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
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.18 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C48     
PLAT410_ALERT_2_B Short Intra H...H Contact  H47B   ..  H49B    ..       1.87 Ang. 
Alert level C
PLAT213_ALERT_2_C Atom C45B            has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C49A            has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C50A            has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C52A            has ADP max/min Ratio .....       3.40 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.92 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C34     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C49B     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C51A     
PLAT410_ALERT_2_C Short Intra H...H Contact  H43B   ..  H45D    ..       1.92 Ang. 
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      12.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        178      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.00 Deg. 
              C45A -C44  -C45B    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      32.70 Deg. 
              C49B -C48  -C49A    1.555   1.555   1.555                        
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   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 04src0682 - ellipsoid plot





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