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 = 0.0076 A
Wavelength=0.71069



Cell:
a=14.7756(8)
b=14.178(3)
c=7.7793(11)



alpha=90
beta=90
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
1629.7(4)

1629.7(4)


Space group
P 21 21 2  
P21212     


Hall group
P 2 2ab    
P22ab      

Moiety formula
C14 H22 Br N O3 S

C14 H22 Br N O3 S


Sum formula
C14 H22 Br N O3 S

C14 H22 Br N O3 S



Mr
364.30
364.30



Dx,g cm-3
1.485
1.485



Z
4
4



Mu (mm-1)
2.657
2.657



F000
752.0
752.0


F000'
751.64




h,k,lmax
17,16,9
17,16,9


Nref
1673[  2879]
2841        


Tmin,Tmax
0.606,0.689



Tmin'
0.446




Correction method= Not given




Data completeness= 1.70/0.99
Theta(max)= 25.030



R(reflections)= 0.0453(  1778)
wR2(reflections)= 0.1268(  2841)


S = 0.577
Npar= 207


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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.45 Ratio
Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.577
Alert level C
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.14      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.51 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C2     
PLAT245_ALERT_2_C U(iso) H6A     Smaller than U(eq) C6      by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H6B     Smaller than U(eq) C6      by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H12B    Smaller than U(eq) C12     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H12C    Smaller than U(eq) C12     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H13C    Smaller than U(eq) C13     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H14C    Smaller than U(eq) C14     by ...       0.03 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT158_ALERT_4_C The Input Unitcell is NOT Standard/Reduced .....          ?
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
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           25.03
           From the CIF: _reflns_number_total               2841
           Count of symmetry unique reflns         1673
           Completeness (_total/calc)            169.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1168
           Fraction of Friedel pairs measured     0.698
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          R      
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 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
   6 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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