checkCIF/PLATON report (basic structural check) 



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





Datablock: s80




Bond precision:
  C- B = 0.0300 A
Wavelength=0.71069






Cell:
a=11.032(2)
b=21.135(4)
c=17.970(3)





alpha=90
beta=101.0500
gamma=90




Temperature: 
293 K









Calculated
Reported




Volume
4112.2(13)

4112.2(13)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
C36 H31 N P2, C H12 B12 Cl, Cl

?



Sum formula
C37 H43 B12 Cl2 N P2

C37 H43 B12 Cl2 N P2





Mr
764.28
764.28





Dx,g cm-3
1.235
1.234





Z
4
4





Mu (mm-1)
0.265
0.265





F000
1584.0
1584.0




F000'
1586.37






h,k,lmax
13,25,21
13,23,20




Nref
7247        
6035        




Tmin,Tmax
0.948,0.948





Tmin'
0.948







Correction method= Not given







Data completeness= 0.833
Theta(max)= 25.010






R(reflections)= 0.1013(  2448)
wR2(reflections)= 0.3036(  6035)





S = 0.880
Npar= 391





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           25.01
           From the CIF: _diffrn_reflns_theta_full          25.01
           From the CIF: _reflns_number_total               6035
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7247
           Completeness (_total/calc)             83.28%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.83      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.83      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.88 Ratio
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H34    ..  H40A    ..       1.75 Ang. 

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         B2     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         B6     
PLAT234_ALERT_4_B Large Hirshfeld Difference B2     --  B8      ..       0.25 Ang. 

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.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.101
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.304
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         41 Perc.
PLAT084_ALERT_2_C High R2 Value ..................................       0.30      
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....         35      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    B1     --  B6      ..       5.14 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C8     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.45      
PLAT414_ALERT_2_C Short Intra D-H..H-X       H1A    ..  H13     ..       1.97 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?      
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg. 
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     --  C2      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B1     --  B4      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B3     --  B5      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B3     --  B7      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B3     --  B9      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference B11    --  B12     ..       0.20 Ang. 
PLAT751_ALERT_4_C Bond    Calc     1.78680, Rep    1.787(2) ......  Senseless su   
              P1   -C12     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.79116, Rep    1.791(2) ......  Senseless su   
              P1   -C18     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.80519, Rep    1.805(2) ......  Senseless su   
              P1   -C6      1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.78276, Rep    1.783(2) ......  Senseless su   
              P2   -C36     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.78757, Rep    1.787(2) ......  Senseless su   
              P2   -C30     1.555   1.555                                      
PLAT751_ALERT_4_C Bond    Calc     1.79935, Rep    1.799(2) ......  Senseless su   
              P2   -C24     1.555   1.555                                      
PLAT752_ALERT_4_C Angle   Calc      112.62, Rep    112.6(2) ......  Senseless su   
              N1   -P1   -C12     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      108.34, Rep    108.3(2) ......  Senseless su   
              N1   -P1   -C18     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      108.05, Rep  108.05(12) ......  Senseless su   
              C12  -P1   -C18     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      112.98, Rep    113.0(2) ......  Senseless su   
              N1   -P1   -C6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      107.20, Rep  107.20(11) ......  Senseless su   
              C12  -P1   -C6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      107.42, Rep  107.42(10) ......  Senseless su   
              C18  -P1   -C6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.75, Rep    110.7(2) ......  Senseless su   
              N1   -P2   -C36     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      113.64, Rep    113.6(2) ......  Senseless su   
              N1   -P2   -C30     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      106.11, Rep  106.12(10) ......  Senseless su   
              C36  -P2   -C30     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.47, Rep    109.5(2) ......  Senseless su   
              N1   -P2   -C24     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      106.94, Rep  106.94(11) ......  Senseless su   
              C36  -P2   -C24     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.67, Rep  109.68(11) ......  Senseless su   
              C30  -P2   -C24     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      120.27, Rep   120.27(7) ......  Senseless su   
              C1   -C6   -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      119.70, Rep   119.70(7) ......  Senseless su   
              C5   -C6   -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      121.73, Rep   121.74(7) ......  Senseless su   
              C11  -C12  -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.19, Rep   118.19(7) ......  Senseless su   
              C7   -C12  -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.00, Rep   117.99(7) ......  Senseless su   
              C13  -C18  -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      121.96, Rep   121.96(7) ......  Senseless su   
              C17  -C18  -P1      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.37, Rep   118.38(6) ......  Senseless su   
              C19  -C24  -P2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      121.48, Rep   121.48(6) ......  Senseless su   
              C23  -C24  -P2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.94, Rep   118.94(7) ......  Senseless su   
              C29  -C30  -P2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      120.70, Rep   120.71(7) ......  Senseless su   
              C25  -C30  -P2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      119.86, Rep   119.86(7) ......  Senseless su   
              C31  -C36  -P2      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      120.11, Rep   120.10(7) ......  Senseless su   
              C35  -C36  -P2      1.555   1.555   1.555                        
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               6035
           From the CIF: _diffrn_reflns_limit_ max hkl   12.   13.   16.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.  -23.  -20.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   13.   25.   21.
           Calculated minimum hkl  -13.  -25.  -21.
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       2.00 Perc.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

   5 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  54 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   9 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
   9 ALERT type 3 Indicator that the structure quality may be low
  39 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 s80 - ellipsoid plot







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