checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0040 A
Wavelength=0.71073



Cell:
a=9.1633(5)
b=27.6017(15)
c=8.0214(4)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2028.79(19)

2028.79(19)


Space group
P 21 21 21 
P2(1)2(1)2(


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

Moiety formula
C15 H19 N3 O7 S2, C2 H6 O

?


Sum formula
C17 H25 N3 O8 S2

C17 H25 N3 O8 S2



Mr
463.54
463.52



Dx,g cm-3
1.518
1.518



Z
4
4



Mu (mm-1)
0.314
0.314



F000
976.0
976.0


F000'
977.49




h,k,lmax
11,35,10
11,35,10


Nref
2672[  4651]
4583        


Tmin,Tmax
0.934,0.978
0.879,0.978


Tmin'
0.876




Correction method= MULTI-SCAN




Data completeness= 1.72/0.99
Theta(max)= 27.480



R(reflections)= 0.0399(  4243)
wR2(reflections)= 0.0959(  4583)


S = 1.083
Npar= 300


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 C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.23 Ratio
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O2     -   H2O    ...       1.06 Ang. 
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O4     -   H4O    ...       1.06 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1N    ...          ?      
PLAT158_ALERT_4_C The Input Unitcell is NOT Standard/Reduced .....          ?
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               4583
           Count of symmetry unique reflns         2672
           Completeness (_total/calc)            171.52%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1911
           Fraction of Friedel pairs measured     0.715
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   0 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
   7 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 s93 - ellipsoid plot





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