checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s93




Bond precision:
   C-C = 0.0065 A
Wavelength=0.71073






Cell:
a=25.134(6)
b=25.332(9)
c=20.455(9)





alpha=90
beta=111.540(14)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
12114(8)

12114(7)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
C72 H64 Mn4 N36, 9(C H3 N O2), 8(Cl O4), 2(H2 O), O

C72 H64 Mn4 N36, 9(C H3 N O2), 8(Cl O4), 3(H2 O)



Sum formula
C81 H95 Cl8 Mn4 N45 O53

C81 H97 CL8 MN4 N45 O53





Mr
3050.38
3052.40





Dx,g cm-3
1.673
1.674





Z
4
4





Mu (mm-1)
0.697
0.697





F000
6224.0
6232.0




F000'
6237.10






h,k,lmax
32,32,26
32,32,26




Nref
27764        
27697        




Tmin,Tmax
0.882,0.946
0.885,0.946




Tmin'
0.882







Correction method= MULTI-SCAN







Data completeness= 0.998
Theta(max)= 27.480






R(reflections)= 0.0733( 20658)
wR2(reflections)= 0.1579( 27697)





S = 1.133
Npar= 1938





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
PLAT430_ALERT_2_A Short Inter D...A Contact  O53    ..  O241    ..       1.91 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O182   ..  O231    ..       2.02 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O182   ..  O241    ..       2.47 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O221   ..  O231    ..       1.50 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O221   ..  O241    ..       1.59 Ang. 
PLAT731_ALERT_1_A Bond    Calc     0.84(5), Rep    0.842(5) ......       9.90 su-Ra
              O201 -H201    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.84(6), Rep    0.843(5) ......       9.90 su-Ra
              O201 -H202    1.555   1.555                                      
PLAT731_ALERT_1_A Bond    Calc     0.83(5), Rep    0.839(5) ......       9.90 su-Ra
              O211 -H212    1.555   1.555                                      

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O41    ..  N171    ..       2.86 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O51    ..  O241    ..       2.67 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  N181   ..  O231    ..       2.66 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  Cl51   ..  O241    ..       2.83 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C4     ..  O36     ..       2.90 Ang. 
PLAT732_ALERT_1_B Angle   Calc      106(5), Rep    106.2(9) ......       5.56 su-Ra
              H201 -O201 -H202    1.555   1.555   1.555                        
PLAT732_ALERT_1_B Angle   Calc      107(6), Rep    107.1(9) ......       6.67 su-Ra
              H211 -O211 -H212    1.555   1.555   1.555                        

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.16      
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O221     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O231     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O241     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3A    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N51    -   H51A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N53    -   H53A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N56    -   H56A   ...          ?      
PLAT430_ALERT_2_C Short Inter D...A Contact  O112   ..  O71     ..       2.89 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O22    ..  C76     ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O23    ..  C27     ..       2.92 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O41    ..  C59     ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O142   ..  C131    ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C62    ..  O58     ..       2.97 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        N101     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        N111     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        N121     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        N131     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        N151     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        N181     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl11     
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        Cl51     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl61     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl76     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl71     

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:C81 H97 Cl8 Mn4 N45 O53
            Atom count from the _atom_site data:  C81 H95 Cl8 Mn4 N45 O53
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  C81 H97 Cl8 Mn4 N45 O53
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        324.00    324.00    0.00
           H        388.00    380.00    8.00
           Cl        32.00     32.00    0.00
           Mn        16.00     16.00    0.00
           N        180.00    180.00    0.00
           O        212.00    212.00    0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      41.76      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       3084      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      20.00 Perc.

   8 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  30 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  10 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
   2 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 s93 - ellipsoid plot







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