checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0422


Bond precision:
   C-C = 0.0190 A
Wavelength=0.71073



Cell:
a=23.507(5)
b=18.121(4)
c=21.007(4)



alpha=90
beta=118.687(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
7850(3)

7850(3)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C58 H50 N26 Zn3, 6(Cl O4), 6(O)

C58 H50 N26 Zn3, 6(Cl O4), 6(H2 O)


Sum formula
C58 H50 Cl6 N26 O30 Zn3

C58 H62 CL6 N26 O30 ZN3



Mr
2000.11
2012.15



Dx,g cm-3
1.692
1.703



Z
4
4



Mu (mm-1)
1.214
1.215



F000
4048.0
4096.0


F000'
4056.71




h,k,lmax
30,23,27
30,23,27


Nref
9018        
8912        


Tmin,Tmax
0.765,0.918
0.776,0.920


Tmin'
0.765




Correction method= MULTI-SCAN




Data completeness= 0.988
Theta(max)= 27.480



R(reflections)= 0.1245(  5898)
wR2(reflections)= 0.2976(  8912)


S = 1.089
Npar= 658


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
PLAT214_ALERT_2_A Atom O57     (Anion/Solvent) ADP max/min Ratio         8.20 prola
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O101     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O102     
PLAT430_ALERT_2_A Short Inter D...A Contact  O103   ..  O103    ..       2.42 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O104   ..  O104    ..       2.04 Ang. 
Alert level B
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         19      
PLAT430_ALERT_2_B Short Inter D...A Contact  O31    ..  O102    ..       2.82 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O53    ..  O101    ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O101   ..  O44     ..       2.70 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O102   ..  O102    ..       2.71 Ang. 
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.124
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.298
PLAT082_ALERT_2_C High R1 Value ..................................       0.12      
PLAT084_ALERT_2_C High R2 Value ..................................       0.30      
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O103     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O104     
PLAT430_ALERT_2_C Short Inter D...A Contact  O101   ..  O58     ..       2.85 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O54    ..  C15     ..       2.97 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O54    ..  C22     ..       2.99 Ang. 
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)...          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl46     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl51     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C58 H50 N26 Zn3                                                  
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:C58 H62 Cl6 N26 O30 Zn3
            Atom count from the _atom_site data:  C58 H50 Cl6 N26 O30 Zn3
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  C58 H62 Cl6 N26 O30 Zn3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        232.00    232.00    0.00
           H        248.00    200.00   48.00
           Cl        24.00     24.00    0.00
           N        104.00    104.00    0.00
           O        120.00    120.00    0.00
           Zn        12.00     12.00    0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     181.32      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       1153      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      38.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   5 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   5 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
   4 ALERT type 3 Indicator that the structure quality may be low
   5 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 04src0422 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry