checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: 2005src1310




Bond precision:
   C-C = 0.0168 A
Wavelength=0.71073






Cell:
a=34.2891(18)
b=23.6591(13)
c=17.9551(10)





alpha=90
beta=97.920(2)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
14427.1(14)

14427.1(14)




Space group
C 2        
C2         




Hall group
C 2y       
C2 y       


Moiety formula
C30 H22 Co N6, C8 N4 Ni S4

?



Sum formula
C38 H22 Co N10 Ni S4

C38 H22 Co N10 Ni S4





Mr
864.56
864.54





Dx,g cm-3
1.592
1.592





Z
16
16





Mu (mm-1)
1.259
1.259





F000
7024.0
7024.0




F000'
7044.35






h,k,lmax
44,30,23
44,30,23




Nref
16949[ 33090]
29975        




Tmin,Tmax
0.785,0.904
0.787,0.906




Tmin'
0.777







Correction method= MULTI-SCAN







Data completeness= 1.77/0.91
Theta(max)= 27.480






R(reflections)= 0.0645( 14904)
wR2(reflections)= 0.1613( 29975)





S = 1.029
Npar= 2414





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 C83             has ADP max/min Ratio .....       6.10 prola
PLAT432_ALERT_2_A Short Inter X...Y Contact  C23    ..  N311    ..       2.56 Ang. 

Alert level B
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         17      
PLAT432_ALERT_2_B Short Inter X...Y Contact  N232   ..  C68     ..       2.90 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C1     ..  N312    ..       2.88 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C23    ..  N312    ..       2.90 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C23    ..  C315    ..       3.00 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C24    ..  N312    ..       2.80 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C98    ..  C312    ..       3.06 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C98    ..  C312    ..       3.06 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C128   ..  N334    ..       2.85 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C128   ..  N334    ..       2.85 Ang. 

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            Opaque
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.480
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT213_ALERT_2_C Atom N47             has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom C82             has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C84             has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom N111            has ADP max/min Ratio .....       3.30 oblat
PLAT213_ALERT_2_C Atom C128            has ADP max/min Ratio .....       3.50 prola
PLAT213_ALERT_2_C Atom C334            has ADP max/min Ratio .....       3.30 prola
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.49      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.25      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.20      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.58      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.82      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C25    -   C26    ...       1.53 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C202   -   C206   ...       1.48 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C203   -   C207   ...       1.45 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C204   -   C208   ...       1.42 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  N213   ..  C38     ..       3.03 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  N224   ..  C108    ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C23    ..  C316    ..       3.12 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C32    ..  C316    ..       3.15 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C83    ..  C317    ..       3.16 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C83    ..  C231    ..       3.17 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C111   ..  N333    ..       3.04 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C114   ..  N311    ..       2.98 Ang. 
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....       0.48      

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              29975
           Count of symmetry unique reflns        16949
           Completeness (_total/calc)            176.85%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured     13026
           Fraction of Friedel pairs measured     0.769
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      62.14      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      17.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       3444      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  35 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 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 2005src1310 - ellipsoid plot







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