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 = 0.0042 A
Wavelength=0.71073



Cell:
a=20.4346(3)
b=31.7982(5)
c=17.2829(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
11230.1(3)

11230.1(3)


Space group
P c c n    
Pccn       


Hall group
-P 2ab 2ac 
-P 2ab 2ac 

Moiety formula
C94 H32 O5, 0.5(C6 H12)

?


Sum formula
C97 H38 O5

C97 H38 O5



Mr
1283.28
1283.27



Dx,g cm-3
1.518
1.518



Z
8
8



Mu (mm-1)
0.093
0.093



F000
5280.0
5280.0


F000'
5282.33




h,k,lmax
26,41,22
26,41,22


Nref
12870        
12847        


Tmin,Tmax
0.989,0.993
0.973,0.993


Tmin'
0.972




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.470



R(reflections)= 0.0680(  7635)
wR2(reflections)= 0.1929( 12847)


S = 1.023
Npar= 933


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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.60 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C93     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C88     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C91     
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:   C1S    --  C3S     ..       1.70 Ang. 
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:   C1S'   --  C3S     ..       1.71 Ang. 
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.85 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C89     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C90     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C92     
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.772
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.77 eA-3 
PLAT213_ALERT_2_C Atom C89             has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom C92             has ADP max/min Ratio .....       3.60 prola
PLAT213_ALERT_2_C Atom C93             has ADP max/min Ratio .....       3.50 prola
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C64     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C83     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C84     
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C8     ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C10    -   C11    ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C14    ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C16    -   C17    ...       1.38 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C19    -   C20    ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C40    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C24    -   C25    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C32    -   C33    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C34    -   C35    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C36    -   C37    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C38    -   C39    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C41    -   C42    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C43    -   C60    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C44    -   C45    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C46    -   C59    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C47    -   C48    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C49    -   C58    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C50    -   C51    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C52    -   C57    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C53    -   C54    ...       1.39 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C55    -   C56    ...       1.39 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H80A   ..  H1S4    ..       2.10 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C41    ..  C76     ..       3.19 Ang. 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C2S     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C3S     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C1S     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C1S'     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.98      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C7       
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C10      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C11      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C13      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C16      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C17      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C20      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C21      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C22      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C23      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C24      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C25      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C26      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C27      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C28      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C29      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C30      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C31      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C32      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C33      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C34      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C35      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C36      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C37      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C38      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C39      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C40      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C41      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C42      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C43      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C44      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C45      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C46      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C47      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C48      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C49      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C50      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C51      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C52      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C53      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C54      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C55      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C56      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C57      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C58      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C59      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C60      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      25.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          9      
PLAT793_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C18     (Verify) ....          R      
   6 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  39 ALERT level C = Check and explain
  52 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  91 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   8 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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