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 = 0.0089 A
Wavelength=0.71069






Cell:
a=12.075(6)
b=15.420(2)
c=15.571(4)





alpha=90
beta=99.36(2)
gamma=90




Temperature: 
293 K









Calculated
Reported




Volume
2860.7(17)

2860.8(16)




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




Hall group
-P 2yn     
-P 2yn     


Moiety formula
C22 H42 Si4 Zr

C22 H44 SI4 ZR



Sum formula
C22 H42 Si4 Zr

C22 H44 SI4 ZR





Mr
510.14
512.15





Dx,g cm-3
1.184
1.189





Z
4
4





Mu (mm-1)
0.558
0.558





F000
1080.0
1088.0




F000'
1069.49






h,k,lmax
17,21,21
16,21,21




Nref
8394        
7124        




Tmin,Tmax
0.894,0.894





Tmin'
0.894







Correction method= Not given







Data completeness= 0.849
Theta(max)= 30.070






R(reflections)= 0.0539(  2163)
wR2(reflections)= 0.1190(  7120)





S = 0.530
Npar= 257





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           30.07
           From the CIF: _diffrn_reflns_theta_full          30.07
           From the CIF: _reflns_number_total               7124
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8394
           Completeness (_total/calc)             84.87%
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.85      

Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.530
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         30 Perc.
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.84 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Si1     

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.
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.91 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si4     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H1A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H1B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H1C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H5     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H6     
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 ....        H9A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H9B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H9C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H10C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H11A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H11B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H11C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H12C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H13C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H14C     
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 ....        H18     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H19     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H20A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H20B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H20C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H21A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H21B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H21C     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H22A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H22B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....       H22C     
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 ....          ?
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C1   -H1A     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C1   -H1B     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C1   -H1C     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C2   -H2A     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(4) ......  Senseless su   
              SI1  -C2   -H2B     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C2   -H2C     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(4) ......  Senseless su   
              SI1  -C3   -H3A     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(5) ......  Senseless su   
              SI1  -C3   -H3B     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI1  -C3   -H3C     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.1(3) ......  Senseless su   
              C6   -C5   -H5      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.1(4) ......  Senseless su   
              C4   -C5   -H5      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      120.00, Rep  119.67(14) ......  Senseless su   
              ZR1  -C5   -H5      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.0(3) ......  Senseless su   
              C5   -C6   -H6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.0(3) ......  Senseless su   
              C7   -C6   -H6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      116.00, Rep  116.05(13) ......  Senseless su   
              ZR1  -C6   -H6      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    124.7(4) ......  Senseless su   
              C7   -C8   -H8      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    124.7(3) ......  Senseless su   
              C4   -C8   -H8      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.00, Rep  118.46(15) ......  Senseless su   
              ZR1  -C8   -H8      1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C9   -H9A     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C9   -H9B     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C9   -H9C     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C10  -H10A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(2) ......  Senseless su   
              SI2  -C10  -H10B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C10  -H10C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(2) ......  Senseless su   
              SI2  -C11  -H11A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C11  -H11B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI2  -C11  -H11C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C12  -H12A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C12  -H12B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C12  -H12C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C13  -H13A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C13  -H13B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(2) ......  Senseless su   
              SI3  -C13  -H13C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C14  -H14A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C14  -H14B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI3  -C14  -H14C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      124.00, Rep    124.0(4) ......  Senseless su   
              C15  -C16  -H16     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      124.00, Rep    124.0(3) ......  Senseless su   
              C17  -C16  -H16     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.00, Rep  118.33(13) ......  Senseless su   
              ZR1  -C16  -H16     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      126.00, Rep    125.8(3) ......  Senseless su   
              C19  -C18  -H18     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      126.00, Rep    125.8(3) ......  Senseless su   
              C17  -C18  -H18     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      118.00, Rep  118.22(15) ......  Senseless su   
              ZR1  -C18  -H18     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.1(3) ......  Senseless su   
              C18  -C19  -H19     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      125.00, Rep    125.1(3) ......  Senseless su   
              C15  -C19  -H19     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      116.00, Rep  116.15(14) ......  Senseless su   
              ZR1  -C19  -H19     1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(2) ......  Senseless su   
              SI4  -C20  -H20A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C20  -H20B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(2) ......  Senseless su   
              SI4  -C20  -H20C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C21  -H21A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C21  -H21B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C21  -H21C    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(2) ......  Senseless su   
              SI4  -C22  -H22A    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      109.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C22  -H22B    1.555   1.555   1.555                        
PLAT752_ALERT_4_C Angle   Calc      110.00, Rep    109.5(3) ......  Senseless su   
              SI4  -C22  -H22C    1.555   1.555   1.555                        

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C22 H44 Si4 Zr1
            Atom count from the _atom_site data:  C22 H42 Si4 Zr1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C22 H44 Si4 Zr
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         88.00     88.00    0.00
           H        176.00    168.00    8.00
           Si        16.00     16.00    0.00
           Zr         4.00      4.00    0.00
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         42      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

  12 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
  98 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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