checkCIF/PLATON report (basic structural check) 



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Datablock: 2005src1386r




Bond precision:
   C-C = 0.0208 A
Wavelength=0.71073






Cell:
a=9.371(3)
b=17.525(5)
c=27.620(7)





alpha=90
beta=91.900(17)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
4534(2)

4533(2)




Space group
P 21       
P2(1)      




Hall group
P 2yb      
P 2yb      


Moiety formula
C92 H74 Br6 Fe2 Ni3 P6, 2(C4 H10 O)

?



Sum formula
C100 H94 Br6 Fe2 Ni3 O2 P6

C100 H94 Br6 Fe2 Ni3 O2 P6





Mr
2280.75
2280.86





Dx,g cm-3
1.671
1.671





Z
2
2





Mu (mm-1)
3.724
3.725





F000
2292.0
2292.0




F000'
2293.86






h,k,lmax
12,22,35
12,22,35




Nref
10735[ 20781]
55332        




Tmin,Tmax
0.395,0.689
0.444,0.707




Tmin'
0.365







Correction method= MULTI-SCAN







Data completeness= 5.15/2.66
Theta(max)= 27.480






R(reflections)= 0.1364( 40394)
wR2(reflections)= 0.3764( 55332)





S = 1.129
Npar= 1119





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
PLAT213_ALERT_2_A Atom C35             has ADP max/min Ratio .....       5.80 prola
PLAT331_ALERT_2_A Small Average Phenyl   C-C Dist. C41    -C46           1.33 Ang. 
PLAT331_ALERT_2_A Small Average Phenyl   C-C Dist. C61    -C66           1.30 Ang. 
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H43    ..  H20E    ..       1.87 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Br1    ..  C213    ..       2.77 Ang. 
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       5.15      

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      4.052
            Test value =      3.500
REFLT01_ALERT_1_B  The number of symmetry-independent reflections cannot
            exceed the total number of reflections measured
            Number of symmetry-independent reflections =  55332
            Total number of reflections                =  55325
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.376
PLAT084_ALERT_2_B High R2 Value ..................................       0.38      
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       4.05 eA-3 
PLAT213_ALERT_2_B Atom C36             has ADP max/min Ratio .....       4.10 prola
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C11    -C16           1.35 Ang. 
PLAT331_ALERT_2_B Small Average Phenyl   C-C Dist. C73    -C78           1.35 Ang. 
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         21      
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H5     ..  H10J    ..       2.07 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H13    ..  H20D    ..       2.06 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H14    ..  H20D    ..       2.02 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H26    ..  H20J    ..       2.07 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H64    ..  H20H    ..       2.07 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H10H   ..  H19     ..       2.09 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H21E   ..  H43     ..       2.02 Ang. 
PLAT431_ALERT_2_B Short Inter HL..A Contact  Br1    ..  O201    ..       3.04 Ang. 

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.136
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.062
            Additional refinement cycles may be required.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.452
           From the CIF: _refine_ls_abs_structure_Flack_su    0.016
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.06      
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01      
PLAT213_ALERT_2_C Atom C37             has ADP max/min Ratio .....       3.50 prola
PLAT213_ALERT_2_C Atom C39             has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom C61             has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C62             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C69             has ADP max/min Ratio .....       3.30 oblat
PLAT213_ALERT_2_C Atom C70             has ADP max/min Ratio .....       3.50 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.02 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.03 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.98      
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C79    -C84           1.37 Ang. 
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C85    -C90           1.36 Ang. 
PLAT332_ALERT_2_C Large Phenyl C-C Range           C11    -C16           0.17 Ang. 
PLAT332_ALERT_2_C Large Phenyl C-C Range           C17    -C22           0.19 Ang. 
PLAT332_ALERT_2_C Large Phenyl C-C Range           C23    -C28           0.18 Ang. 
PLAT332_ALERT_2_C Large Phenyl C-C Range           C41    -C46           0.21 Ang. 
PLAT332_ALERT_2_C Large Phenyl C-C Range           C91    -C96           0.18 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C101   -   C102   ...       1.38 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C103   -   C104   ...       1.39 Ang. 
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C42    -   C43    ...       1.18 Ang. 
PLAT410_ALERT_2_C Short Intra H...H Contact  H10A   ..  H10G    ..       1.98 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H74    ..  H93     ..       2.09 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H10B   ..  H69     ..       2.05 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H21F   ..  H26     ..       2.07 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H14    ..  H21D    ..       2.13 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H63    ..  H20H    ..       2.12 Ang. 
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H21I   ..  H55     ..       2.13 Ang. 
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....       0.45      
PLAT731_ALERT_1_C Bond    Calc     1.38(3), Rep   1.380(11) ......       2.73 su-Ra
              C101 -C102    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.39(3), Rep   1.392(14) ......       2.14 su-Ra
              C103 -C104    1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc    111.9(4), Rep  111.91(18) ......       2.22 su-Ra
              C41  -P3   -NI99    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc    109.8(4), Rep  109.73(18) ......       2.22 su-Ra
              C67  -P51  -NI51    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc    109.1(4), Rep  109.08(19) ......       2.11 su-Ra
              C85  -P53  -NI99    1.555   1.555   1.555                        

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total              55332
           Count of symmetry unique reflns        10735
           Completeness (_total/calc)            515.44%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured     44597
           Fraction of Friedel pairs measured     4.154
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.16      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     106.65      
PLAT344_ALERT_2_G Check sp3     Angle Range in Solvent/Ion for ...        C101     
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       1379      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      33.00 Perc.
PLAT791_ALERT_4_G The Model has Chirality at P53     (Verify) ....          S      

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

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  51 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   5 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 2005src1386r - ellipsoid plot







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