checkCIF/PLATON report (basic structural check)

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





Datablock: 2007src0218


Bond precision:
  O- B = 0.0056 A
Wavelength=0.71073



Cell:
a=14.7118(3)
b=11.4599(3)
c=9.8194(3)



alpha=90
beta=103.911(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1606.95(7)

1606.95(7)


Space group
C 2        
C2         


Hall group
C 2y       
 ?         

Moiety formula
C7 H16 N O, B5 H4 O10

?


Sum formula
C7 H20 B5 N O11

C7 H20 B5 N O11



Mr
348.29
348.29



Dx,g cm-3
1.440
1.440



Z
4
4



Mu (mm-1)
0.125
0.125



F000
728.0
728.0


F000'
728.51




h,k,lmax
19,14,12
19,14,12


Nref
1938[  3691]
1932        


Tmin,Tmax
0.947,0.980
0.929,0.980


Tmin'
0.928




Correction method= MULTI-SCAN




Data completeness= 1.00/0.52
Theta(max)= 27.480



R(reflections)= 0.0599(  1589)
wR2(reflections)= 0.1702(  1932)


S = 1.077
Npar= 473


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
PLAT432_ALERT_2_A Short Inter X...Y Contact  O49    ..  C48     ..       2.63 Ang. 
Alert level B
PLAT089_ALERT_3_B Poor Data / Parameter Ratio (Zmax .LT. 18) .....       4.08      
Alert level C
PLAT213_ALERT_2_C Atom O10             has ADP max/min Ratio .....       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.27 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.72      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C13    ..  C13     ..       3.16 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.62 Ratio
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.46 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C28     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C48     
PLAT722_ALERT_1_C Angle   Calc      109.00, Rep      107.90 Dev...       1.10 Deg. 
              C32  -C33  -H33A    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               1932
           Count of symmetry unique reflns         1938
           Completeness (_total/calc)             99.69%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       1371      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      25.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   7 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 2007src0218 - ellipsoid plot





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