checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2005src1636sq


Bond precision:
   C-C = 0.0147 A
Wavelength=0.71073



Cell:
a=31.7262(17)
b=14.3868(7)
c=23.1234(13)



alpha=90
beta=123.332(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
8818.2(9)

8818.2(8)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
O20 Si8, 7(C5 H14 N O)

?


Sum formula
C35 H98 N7 O27 Si8

C35 H98 N7 O27 Si8



Mr
1273.92
1273.92



Dx,g cm-3
0.960
0.960



Z
4
4



Mu (mm-1)
0.180
0.180



F000
2740.0
2740.0


F000'
2743.97




h,k,lmax
41,18,30
41,18,30


Nref
10112        
10096        


Tmin,Tmax
0.898,0.972
0.897,0.972


Tmin'
0.894




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0961(  7730)
wR2(reflections)= 0.3165( 10096)


S = 1.299
Npar= 383


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
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .    2550.00 A**3 
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       6.70 Ratio
Alert level B
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         15      
PLAT420_ALERT_2_B D-H Without Acceptor       O31    -   H31    ...          ?      
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 .........       0.96      
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.167
            Test value =      1.050
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.317
PLAT084_ALERT_2_C High R2 Value ..................................       0.32      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.17 eA-3 
PLAT221_ALERT_2_C Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       4.06 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.13      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.60      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.01      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.63      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C11    -   C12    ...       1.43 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H11B   ..  H31B    ..       2.09 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H31    ..  H43A    ..       2.10 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Si1    ..  C23     ..       3.59 Ang. 
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.44 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference N21    --  C25     ..       0.19 Ang. 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C11     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C21     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C31     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C32     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N11     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N21     
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         N41     
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT344_ALERT_2_G Check sp3     Angle Range in Solvent/Ion for ...        C31      
PLAT344_ALERT_2_G Check sp3     Angle Range in Solvent/Ion for ...        C32      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        410      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.62 mm   
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      13.00 Perc.
   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  13 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 2005src1636sq - ellipsoid plot





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