checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: s92




Bond precision:
   C-C = 0.0095 A
Wavelength=0.71069






Cell:
a=9.770(3)
b=18.093(5)
c=19.001(3)





alpha=90
beta=102.61(2)
gamma=90




Temperature: 
150 K









Calculated
Reported




Volume
3277.8(15)

3277.7(15)




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




Hall group
-P 2ybc    
 ?         


Moiety formula
C34 H28 Cl2 Fe P2 Pd, C Cl2

?



Sum formula
C35 H28 Cl4 Fe P2 Pd

C35 H30 CL4 FE P2 PD





Mr
814.56
816.58





Dx,g cm-3
1.651
1.655





Z
4
4





Mu (mm-1)
1.440
1.440





F000
1632.0
1640.0




F000'
1632.93






h,k,lmax
11,21,22
10,19,21




Nref
5785        
4091        




Tmin,Tmax
0.705,0.772





Tmin'
0.691







Correction method= Not given







Data completeness= 0.707
Theta(max)= 25.010






R(reflections)= 0.0460(  3310)
wR2(reflections)= 0.1160(  4083)





S = 1.105
Npar= 388





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           25.01
           From the CIF: _reflns_number_total               4091
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5785
           Completeness (_total/calc)             70.72%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.71      
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00      
PLAT213_ALERT_2_A Atom C27             has ADP max/min Ratio .....       5.10 prola
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level C
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000
            Weighting scheme identified as calc
PLAT213_ALERT_2_C Atom C20             has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom C23             has ADP max/min Ratio .....       3.80 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H3     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H4     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H5     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H6     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H9     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H10     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H12     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H13     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H14     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H15     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H16     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H18     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H19     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H20     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H21     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H22     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H24     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H25     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H26     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H27     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H28     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H30     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H31     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H32     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H33     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H34     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C35     
PLAT951_ALERT_1_C Reported and Calculated Kmax Values Differ by ..          2      

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:C35 H30 Cl4 Fe1 P2 Pd1
            Atom count from the _atom_site data:  C35 H28 Cl4 Fe1 P2 Pd1
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  C35 H30 Cl4 Fe P2 Pd
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        140.00    140.00    0.00
           H        120.00    112.00    8.00
           Cl        16.00     16.00    0.00
           Fe         4.00      4.00    0.00
           P          8.00      8.00    0.00
           Pd         4.00      4.00    0.00
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superceded by _reflns_number_gt
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               4091
           From the CIF: _diffrn_reflns_limit_ max hkl   10.   19.   21.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.  -19.  -16.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.   21.   22.
           Calculated minimum hkl  -11.  -21.  -22.
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superceded by _refine_ls_shift/su_max
PLAT344_ALERT_2_G Check sp?     Angle Range in Solvent/Ion for ...        C35      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         28      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !

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

  14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
  30 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 s92 - ellipsoid plot







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