checkCIF/PLATON report (basic structural check)

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





Datablock: 90mz09


Bond precision:
   C-C = 0.0084 A
Wavelength=0.71069



Cell:
a=8.640(1)
b=9.940(3)
c=14.473(5)



alpha=72.98(5)
beta=80.27(2)
gamma=73.73(3)


Temperature: 
293 K






Calculated
Reported


Volume
1135.8(6)

1135.8(5)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
3(C12 H4 N4), 2(C6 H9 S3)

?


Sum formula
C48 H30 N12 S6

C48 H30 N12 S6



Mr
967.26
967.20



Dx,g cm-3
1.414
1.414



Z
1
1



Mu (mm-1)
0.352
0.352



F000
498.0
498.0


F000'
498.87




h,k,lmax
10,11,17
10,11,17


Nref
4018        
2385        


Tmin,Tmax
0.932,0.932



Tmin'
0.932




Correction method= Not given




Data completeness= 0.594
Theta(max)= 25.020



R(reflections)= 0.0593(  2385)
wR2(reflections)= 0.2185(  2385)


S = 1.504
Npar= 298


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           25.02
           From the CIF: _diffrn_reflns_theta_full          25.02
           From the CIF: _reflns_number_total               2385
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4018
           Completeness (_total/calc)             59.36%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.59      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.59      
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only ..          ?
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.00      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C7     -   C8     ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C8     -   C9     ...       1.42 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C16    -   C17    ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C16    -   C18    ...       1.43 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C19    -   C20    ...       1.42 Ang. 
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
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.13      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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 90mz09 - ellipsoid plot





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