checkCIF/PLATON report (basic structural check)

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





Datablock: 04src1114


Bond precision:
   C-C = 0.0056 A
Wavelength=0.71073



Cell:
a=11.0194(6)
b=13.230(2)
c=16.983(4)



alpha=110.038(11)
beta=93.94(1)
gamma=109.791(12)


Temperature: 
120 K






Calculated
Reported


Volume
2140.3(7)

2140.3(6)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C34 H32 Mn N14 O2, 2(C2 H3 N), 2(Cl O4)

?


Sum formula
C38 H38 Cl2 Mn N16 O10

C38 H38 Cl2 Mn N16 O10



Mr
1004.68
1004.68



Dx,g cm-3
1.559
1.559



Z
2
2



Mu (mm-1)
0.512
0.512



F000
1034.0
1034.0


F000'
1035.67




h,k,lmax
14,17,22
14,17,22


Nref
9816        
9802        


Tmin,Tmax
0.906,0.980
0.814,0.980


Tmin'
0.807




Correction method= MULTI-SCAN




Data completeness= 0.999
Theta(max)= 27.480



R(reflections)= 0.0661(  7386)
wR2(reflections)= 0.1886(  9802)


S = 1.026
Npar= 721


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 B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N3     --  C11     ..       9.48 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N12    --  C24     ..       7.80 su   
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H7     ..  H74B    ..       2.07 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H6A    ..  H74A    ..       2.09 Ang. 
PLAT415_ALERT_2_B Short Inter D-H..H-X       H12B   ..  H62C    ..       2.08 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1WB   ..  H4A     ..       2.08 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H6B    ..  H12B    ..       2.09 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O57    ..  N73     ..       2.84 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O57    ..  C73     ..       2.85 Ang. 
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn1    --  N3      ..       6.45 su   
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H33    ..  H64A    ..       2.10 Ang. 
PLAT415_ALERT_2_C Short Inter D-H..H-X       H12B   ..  H64C    ..       2.10 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6B    ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O41    ..  C64     ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  N6     ..  C74     ..       3.03 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O56    ..  C73     ..       2.98 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl51     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl56     
PLAT731_ALERT_1_C Bond    Calc     0.86(2), Rep    0.863(9) ......       2.22 su-Ra
              O1   -H1WA    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.828(10) ......       3.00 su-Ra
              O2   -H2WA    1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 H3 N                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C2 H3 N                                                          
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        825      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      41.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  16 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
   7 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 04src1114 - ellipsoid plot





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