checkCIF/PLATON report (basic structural check)

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





Datablock: 04src1026sq


Bond precision:
   C-C = 0.0096 A
Wavelength=0.71073



Cell:
a=22.060(3)
b=22.060(3)
c=19.537(3)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
9508(2)

9507(2)


Space group
P 42/m b c 
P4(2)/mbc  


Hall group
-P 4c 2ab  
-P 4c 2ab  

Moiety formula
C58 H50 Mn3 N26, 4(Cl O4)

?


Sum formula
C58 H50 Cl4 Mn3 N26 O16

C58 H50 Cl4 Mn3 N26 O16



Mr
1673.86
1673.86



Dx,g cm-3
1.169
1.169



Z
4
4



Mu (mm-1)
0.568
0.568



F000
3404.0
3404.0


F000'
3411.64




h,k,lmax
28,28,25
28,28,25


Nref
5625        
5614        


Tmin,Tmax
0.883,0.939
0.885,0.940


Tmin'
0.883




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0871(  3455)
wR2(reflections)= 0.2819(  5614)


S = 1.051
Npar= 282


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
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.03 Ratio
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.282
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT213_ALERT_2_C Atom C2              has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C3              has ADP max/min Ratio .....       3.40 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.51 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.05      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3A    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6B    ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O21    ..  C1      ..       2.96 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl21     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl36     
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.16      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.03      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        362      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      33.00 Perc.
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 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
   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 04src1026sq - ellipsoid plot





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