checkCIF/PLATON report (basic structural check) 



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





Datablock: s92




Bond precision:
   C-C = 0.0087 A
Wavelength=0.71069






Cell:
a=8.2431(5)
b=17.0179(11)
c=19.4384(12)





alpha=74.385(2)
beta=83.143(3)
gamma=82.030(4)




Temperature: 
120 K









Calculated
Reported




Volume
2591.2(3)

2591.2(3)




Space group
P -1       
P-1        




Hall group
-P 1       
-P 1       


Moiety formula
2(C21 H22 N4 Ni O2 S2), 9(O)

C21 H22 N4 NI O2 S2, 4.5(H2 O)



Sum formula
C42 H44 N8 Ni2 O13 S4

C21 H31 N4 NI O6.50 S2





Mr
1114.51
566.33





Dx,g cm-3
1.429
1.452





Z
2
4





Mu (mm-1)
0.954
0.955





F000
1152.0
1188.0




F000'
1154.79






h,k,lmax
9,20,23
9,20,23




Nref
9157        
9082        




Tmin,Tmax
0.955,0.963
0.870,0.963




Tmin'
0.867







Correction method= MULTI-SCAN







Data completeness= 0.992
Theta(max)= 25.020






R(reflections)= 0.0662(  6418)
wR2(reflections)= 0.1971(  9082)





S = 0.950
Npar= 628





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
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O7W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O8W     
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O9W     

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.03 Ratio
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O4W     ..       2.78 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O3W     ..       2.82 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O2W     ..       2.83 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  O7W     ..       2.70 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  O9W     ..       2.74 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O3W    ..  O5W     ..       2.76 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O4W    ..  O5W     ..       2.77 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  O8W     ..       2.79 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  O8W     ..       2.84 Ang. 

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           566.33
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   21.00  252.23
           H         1.01   22.00   22.18
           N        14.01    4.00   56.03
           O        16.00    6.50  103.99
           S        32.07    2.00   64.13
           Ni       58.69    1.00   58.69
           Calculated formula weight              557.25
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT430_ALERT_2_C Short Inter D...A Contact  O2W    ..  O6W     ..       2.87 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O4W    ..  O9W     ..       2.86 Ang. 
PLAT430_ALERT_2_C Short Inter D...A Contact  O6W    ..  O8W     ..       2.86 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     566.33      
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C21 H31 N4 Ni1 O6.5 S2
            Atom count from _chemical_formula_moiety:C21 H31 I1 N5 O6.5 S2
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:C21 H31 N4 Ni1 O6.5 S2
            Atom count from the _atom_site data:  C21 H22 N4 Ni1 O6.5 S2
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  C21 H31 N4 Ni O6.50 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         84.00     84.00    0.00
           H        124.00     88.00   36.00
           N         16.00     16.00    0.00
           Ni         4.00      4.00    0.00
           O         26.00     26.00    0.00
           S          8.00      8.00    0.00
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.11      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.94      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          6      

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

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  25 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
   1 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 s92 - ellipsoid plot







 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry