checkCIF/PLATON report (basic structural check) 



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





Datablock: 2005src1040




Bond precision:
   C-C = 0.0048 A
Wavelength=0.71073






Cell:
a=10.6819(2)
b=28.4913(6)
c=15.1257(3)





alpha=90
beta=106.986(1)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
4402.56(15)

4402.56(15)




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




Hall group
-P 2yn     
-P 2yn     


Moiety formula
C46 H37 Cl2 Fe Ni P3, C H Cl3

C46 H38 CL2 FE NI P3, C H CL3



Sum formula
C47 H38 Cl5 Fe Ni P3

C47 H39 CL5 FE NI P3





Mr
987.47
988.50





Dx,g cm-3
1.490
1.491





Z
4
4





Mu (mm-1)
1.203
1.203





F000
2016.0
2020.0




F000'
2023.35






h,k,lmax
13,37,19
13,36,19




Nref
10107        
10068        




Tmin,Tmax
0.930,0.965
0.850,0.965




Tmin'
0.845







Correction method= MULTI-SCAN







Data completeness= 0.996
Theta(max)= 27.500






R(reflections)= 0.0505(  7882)
wR2(reflections)= 0.1153( 10068)





S = 1.075
Npar= 548





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 C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.46 Ratio
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      43.00 A**3 
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         C47     

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:C47 H39 Cl5 Fe1 Ni1 P3
            Atom count from the _atom_site data:  C47 H38 Cl5 Fe1 Ni1 P3
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  C47 H39 Cl5 Fe Ni P3
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        188.00    188.00    0.00
           H        156.00    152.00    4.00
           Cl        20.00     20.00    0.00
           Fe         4.00      4.00    0.00
           Ni         4.00      4.00    0.00
           P         12.00     12.00    0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.17      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          1      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      43.00 Perc.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 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 2005src1040 - ellipsoid plot







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