checkCIF/PLATON report (basic structural check)

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





Datablock: 03hur982


Bond precision:
   C-C = 0.0036 A
Wavelength=0.71069



Cell:
a=10.890(1)
b=11.065(3)
c=12.876(1)



alpha=64.610(3)
beta=68.14(1)
gamma=79.900(8)


Temperature: 
293 K






Calculated
Reported


Volume
1300.7(4)

1300.7(4)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C31 H28 O3 S

?


Sum formula
C31 H28 O3 S

C31 H28 O3 S



Mr
480.60
480.59



Dx,g cm-3
1.227
1.227



Z
2
2



Mu (mm-1)
0.154
0.154



F000
508.0
508.0


F000'
508.46




h,k,lmax
12,13,15
11,12,14


Nref
4552        
3436        


Tmin,Tmax
0.962,0.976



Tmin'
0.962




Correction method= Not given




Data completeness= 0.755
Theta(max)= 24.960



R(reflections)= 0.0400(  2343)
wR2(reflections)= 0.0935(  3436)


S = 0.908
Npar= 319


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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.96
           From the CIF: _diffrn_reflns_theta_full          24.96
           From the CIF: _reflns_number_total               3436
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4552
           Completeness (_total/calc)             75.48%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.75      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.75      
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C012   --  C015    ..       6.33 su   
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         63      
PLAT793_ALERT_4_G The Model has Chirality at C005    (Verify) ....          S      
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 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
   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 03hur982 - ellipsoid plot





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