checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0068 A
Wavelength=0.71073



Cell:
a=27.593(2)
b=27.593(2)
c=7.0313(5)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5353.5(7)

5353.4(7)


Space group
I -4       
I-4        


Hall group
I -4       
I-4        

Moiety formula
C24 H20 P, B3 H8

?


Sum formula
C24 H28 B3 P

C24 H28 B3 P



Mr
379.86
379.86



Dx,g cm-3
1.178
1.178



Z
10
10



Mu (mm-1)
0.135
0.135



F000
2020.0
2020.0


F000'
2021.60




h,k,lmax
35,35,9
35,35,9


Nref
3314[  6118]
5893        


Tmin,Tmax
0.984,0.989
0.945,0.989


Tmin'
0.945




Correction method= MULTI-SCAN




Data completeness= 1.78/0.96
Theta(max)= 27.480



R(reflections)= 0.1292(  4575)
wR2(reflections)= 0.3675(  5893)


S = 1.404
Npar= 368


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 B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.368
PLAT084_ALERT_2_B High R2 Value ..................................       0.37      
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.129
PLAT082_ALERT_2_C High R1 Value ..................................       0.13      
PLAT214_ALERT_2_C Atom B103    (Anion/Solvent) ADP max/min Ratio         4.20 prola
PLAT214_ALERT_2_C Atom B2      (Anion/Solvent) ADP max/min Ratio         4.30 prola
PLAT245_ALERT_2_C U(iso) H4A     Smaller than U(eq) B2      by ...       0.02 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.20      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT411_ALERT_2_C Short Inter H...H Contact  H6     ..  H1A     ..       2.13 Ang. 
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        B12      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        B102     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          B3     
PLAT722_ALERT_1_C Angle   Calc       94.00, Rep       95.10 Dev...       1.10 Deg. 
              H1B  -B1   -H104    1.555   1.555   1.555                        
PLAT722_ALERT_1_C Angle   Calc      115.00, Rep      113.90 Dev...       1.10 Deg. 
              H3B  -B3   -H5A     1.555   1.555   1.555                        
PLAT722_ALERT_1_C Angle   Calc      102.00, Rep      103.10 Dev...       1.10 Deg. 
              H12A -B12  -H13A    1.555   1.555   1.555                        
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               5893
           Count of symmetry unique reflns         3314
           Completeness (_total/calc)            177.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2579
           Fraction of Friedel pairs measured     0.778
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        362      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      50.00 Perc.
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 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 s93 - ellipsoid plot





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