checkCIF/PLATON report (basic structural check) 

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: 2008src0008
Bond precision: C-C = 0.0142 A Wavelength=0.71073
Cell: a=32.138(2) b=8.5084(6) c=11.6735(5)
alpha=90 beta=110.275(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2994.3(3) 2994.2(3)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C14 H29 Cl2 N9 O7 P6 ?
Sum formula C14 H29 Cl2 N9 O7 P6 C14 H29 Cl2 N9 O7 P6
Mr 692.18 692.18
Dx,g cm-3 1.536 1.535
Z 4 4
Mu (mm-1) 0.588 0.588
F000 1424.0 1424.0
F000' 1428.07
h,k,lmax 41,11,15 41,11,15
Nref 3435 3392
Tmin,Tmax 0.972,0.977 0.922,0.977
Tmin' 0.921
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.987 Theta(max)= 27.500
R(reflections)= 0.1412( 1551) wR2(reflections)= 0.2590( 3392)
S = 1.053 Npar= 204 
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
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         O4     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         N5     
PLAT415_ALERT_2_A Short Inter D-H..H-X       H4B    ..  H5      ..       1.61 Ang. 

Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C9     
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...         14      
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     135.00 A**3 

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.141
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.259
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.126
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.051
            Additional refinement cycles may be required.
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT215_ALERT_3_C Disordered O4      has ADP max/min Ratio .......       3.40      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.74 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      14.60 Deg. 
              O4   -P3   -CL2     1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.10 Deg. 
              N5   -P3   -CL1     1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.40 Deg. 
              N5   -P3   -C7      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      17.60 Deg. 
              CL1  -P3   -C7      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      37.20 Deg. 
              N5   -C7   -P3      1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C14 H29 Cl2 N9 O7 P6                                             

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         24      
PLAT793_ALERT_4_G Check the Absolute Configuration of P2     .....          S      

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

   1 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
  10 ALERT type 3 Indicator that the structure quality may be low
   7 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0008 - ellipsoid plot
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