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 = 0.0077 A
Wavelength=0.71069






Cell:
a=14.6453(15)
b=5.8392(7)
c=19.602(2)





alpha=90
beta=99.978(7)
gamma=90




Temperature: 
150 K









Calculated
Reported




Volume
1651.0(3)

1650.9(3)




Space group
P 21/n     
P2(1)/n    




Hall group
-P 2yn     
 ?         


Moiety formula
C17 H10 S5

?



Sum formula
C17 H10 S5

C17 H10 S5





Mr
374.60
374.55





Dx,g cm-3
1.507
1.507





Z
4
4





Mu (mm-1)
0.693
0.693





F000
768.0
768.0




F000'
770.66






h,k,lmax
17,6,23
16,6,23




Nref
2917        
2345        




Tmin,Tmax
0.913,0.927





Tmin'
0.785







Correction method= Not given







Data completeness= 0.804
Theta(max)= 25.050






R(reflections)= 0.0424(  1493)
wR2(reflections)= 0.0922(  2345)





S = 1.056
Npar= 199





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           25.05
           From the CIF: _reflns_number_total               2345
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2917
           Completeness (_total/calc)             80.39%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.80      
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00      
PLAT213_ALERT_2_A Atom C4              has ADP max/min Ratio .....       6.10 prola
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level B
PLAT213_ALERT_2_B Atom C5              has ADP max/min Ratio .....       4.60 prola
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.02 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C5     

Alert level C
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000
            Weighting scheme identified as calc
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.87      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C4     -   C5     ...       1.36 Ang. 
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H7     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H9     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H10     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H11     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H13     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H14     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H15     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H16     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H17     
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 ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.15 Ang. 

Alert level G
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superceded by _reflns_number_gt
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superceded by _refine_ls_shift/su_max
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C4       
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C5       
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !

   6 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  22 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion
   1 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







 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry