checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s95




Bond precision:
   C-C = 0.0162 A
Wavelength=0.71073






Cell:
a=14.146(5)
b=15.602(5)
c=20.484(5)





alpha=81.484(5)
beta=71.672(5)
gamma=71.901(5)




Temperature: 
120 K









Calculated
Reported




Volume
4073(2)

4073(2)




Space group
P -1       
P-1        




Hall group
-P 1       
-P 1       


Moiety formula
C68 H48 Cr2 N24 O4 Zn2, 6(Cl O4), 2(O)

?



Sum formula
C68 H48 Cl6 Cr2 N24 O30 Zn2

C68 H52 CL6 CR2 N24 O30 ZN2





Mr
2128.79
2132.78





Dx,g cm-3
1.736
1.739





Z
2
2





Mu (mm-1)
1.139
1.140





F000
2148.0
2156.0




F000'
2153.12






h,k,lmax
18,20,26
18,20,26




Nref
18627        
12628        




Tmin,Tmax
0.748,0.913
0.741,0.914




Tmin'
0.720







Correction method= MULTI-SCAN







Data completeness= 0.678
Theta(max)= 27.460






R(reflections)= 0.1425(  7987)
wR2(reflections)= 0.4307( 12628)





S = 1.606
Npar= 1409





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           27.46
           From the CIF: _diffrn_reflns_theta_full          27.46
           From the CIF: _reflns_number_total              12628
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        18627
           Completeness (_total/calc)             67.79%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.68      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.68      
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W     
PLAT432_ALERT_2_A Short Inter X...Y Contact  O501   ..  C148    ..       2.38 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O501   ..  C149    ..       2.68 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O603   ..  C168    ..       2.35 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O603   ..  C169    ..       2.57 Ang. 

Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.431
PLAT084_ALERT_2_B High R2 Value ..................................       0.43      
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         16      
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O502    ..       2.82 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C28    ..  C28     ..       3.02 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C48    ..  C49     ..       3.05 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C48    ..  C48     ..       3.07 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C68    ..  C68     ..       3.07 Ang. 

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.142
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.96      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C14    ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C14    -   C15    ...       1.37 Ang. 
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C15    -   C16    ...       1.36 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H3     ..  H23     ..       2.14 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor      >N45    -  >H45A   ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C68    ..  C69     ..       3.10 Ang. 
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.26 Sigma
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        500 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl4     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl5     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl6     
PLAT731_ALERT_1_C Bond    Calc   1.410(15), Rep    1.410(7) ......       2.14 su-Ra
              O601 -CL6     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          5      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          7      
              Cl O4                                                            

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:C68 H52 Cl6 Cr2 N24 O30 Zn2
            Atom count from the _atom_site data:  C68 H48 Cl6 Cr2 N24 O30 Zn2
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    2
           From the CIF: _chemical_formula_sum  C68 H52 Cl6 Cr2 N24 O30 Zn2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        136.00    136.00    0.00
           H        104.00     96.00    8.00
           Cl        12.00     12.00    0.00
           Cr         4.00      4.00    0.00
           N         48.00     48.00    0.00
           O         60.00     60.00    0.00
           Zn         4.00      4.00    0.00
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      19.00 Perc.
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C14      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C15      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C16      
PLAT343_ALERT_2_G Check sp?     Angle Range in Main Residue for ..        C17      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       2674      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        500 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       7.00 Deg. 
              C152 -C45  -C46     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       1.90 Deg. 
              C146 -C53  -C52     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       7.00 Deg. 
              C66  -C65  -C172    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       1.00 Deg. 
              C166 -C73  -C72     1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   9 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
  23 ALERT level C = Check and explain
  16 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  26 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 ALERT type 3 Indicator that the structure quality may be low
  13 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 s95 - ellipsoid plot







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