checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0239


Bond precision:
   C-C = 0.0059 A
Wavelength=0.71073



Cell:
a=8.9301(2)
b=10.8793(2)
c=23.2605(4)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2259.83(8)
2259.83(8)


Space group
P 21 21 21 
P212121    


Hall group
P 2ac 2ab  
 ?         

Moiety formula
C18 H28 N4 O2, 2(I)

?


Sum formula
C18 H28 I2 N4 O2

C18 H28 I2 N4 O2



Mr
586.24
586.24



Dx,g cm-3
1.723
1.723



Z
4
4



Mu (mm-1)
2.802
2.802



F000
1144.0
1144.0


F000'
1140.57




h,k,lmax
11,14,30
11,14,30


Nref
2953[  5193]
5180        


Tmin,Tmax
0.321,0.657
0.379,0.679


Tmin'
0.288




Correction method= MULTI-SCAN




Data completeness= 1.75/1.00
Theta(max)= 27.480



R(reflections)= 0.0313(  4674)
wR2(reflections)= 0.0723(  5180)


S = 1.045
Npar= 239


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) ...       4.65 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.00 Ratio
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?
Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.379     0.679
            Tmin and Tmax expected:      0.320     0.657
            RR =      1.145
            Please check that your absorption correction is appropriate.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22     
PLAT060_ALERT_4_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.14      
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               5180
           Count of symmetry unique reflns         2953
           Completeness (_total/calc)            175.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2227
           Fraction of Friedel pairs measured     0.754
           Are heavy atom types Z>Si present        yes
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.97      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.11 Ratio
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C15     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C16     (Verify) ....          S      
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2009src0239 - ellipsoid plot





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