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 = 0.0104 A
Wavelength=0.71069






Cell:
a=8.813(7)
b=15.0422(5)
c=31.232(10)





alpha=90
beta=90
gamma=90




Temperature: 
293 K









Calculated
Reported




Volume
4140(4)

4140(3)




Space group
P b c a    
Pbca       




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


Moiety formula
C16 H30 Cl2 N P Se Ti

C16 H30 Cl2 N P Se Ti



Sum formula
C16 H30 Cl2 N P Se Ti

C16 H30 Cl2 N P Se Ti





Mr
465.11
465.14





Dx,g cm-3
1.492
1.492





Z
8
8





Mu (mm-1)
2.504
2.504





F000
1904.0
1904.0




F000'
1909.04






h,k,lmax
10,17,37
9,17,36




Nref
3662        
3252        




Tmin,Tmax
0.554,0.778
0.573,0.788




Tmin'
0.529







Correction method= MULTI-SCAN







Data completeness= 0.888
Theta(max)= 25.010






R(reflections)= 0.0495(  1552)
wR2(reflections)= 0.1094(  3252)





S = 0.813
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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89      

Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _diffrn_reflns_theta_full          25.01
           From the CIF: _reflns_number_total               3252
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3662
           Completeness (_total/calc)             88.80%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.89      

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.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Se1    --  Ti1     ..       6.01 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Se1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ti1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C5     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
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 C1     --  C3      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C5     --  C8      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.17 Ang. 
PLAT731_ALERT_1_C Bond    Calc    2.676(3), Rep  2.6755(14) ......       2.14 su-Ra
              TI1  -SE1     1.555   1.555                                      

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   8 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
   5 ALERT type 3 Indicator that the structure quality may be low
   3 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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