checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 04src1116


Bond precision:
   C-C = 0.0101 A
Wavelength=0.71073



Cell:
a=9.1978(8)
b=12.711(4)
c=18.081(5)



alpha=88.34(2)
beta=80.737(12)
gamma=86.262(14)


Temperature: 
120 K






Calculated
Reported


Volume
2081.5(9)

2081.7(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
2(C24 H28 Mn2 N11 O5), C2 H8 N2 O5, 2(C H3 N O2), 6(Cl O4)

?


Sum formula
C52 H70 Cl6 Mn4 N26 O43

C26 H35 CL3 MN2 N13 O21.50



Mr
2179.80
1089.90



Dx,g cm-3
1.739
1.739



Z
1
2



Mu (mm-1)
0.898
0.898



F000
1110.0
1110.0


F000'
1112.79




h,k,lmax
11,16,23
11,16,23


Nref
9543        
9493        


Tmin,Tmax
0.898,0.965
0.813,0.965


Tmin'
0.806




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.480



R(reflections)= 0.0943(  5809)
wR2(reflections)= 0.2472(  9493)


S = 1.047
Npar= 664


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 C
PLAT214_ALERT_2_C Atom C41     (Anion/Solvent) ADP max/min Ratio         4.20 prola
PLAT221_ALERT_2_C Large Solvent/Anion  O     Ueq(max)/Ueq(min) ...       3.90 Ratio
PLAT245_ALERT_2_C U(iso) H3WA    Smaller than U(eq) O3      by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H3WB    Smaller than U(eq) O3      by ...       0.02 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H5WA   ..  H71A    ..       2.10 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N51     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl11     
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        Cl33     
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.829(18) ......       2.22 su-Ra
              O2   -H2WB    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.839(18) ......       2.22 su-Ra
              O3   -H3WA    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.841(19) ......       2.11 su-Ra
              O3   -H3WB    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.82(4), Rep   0.819(18) ......       2.22 su-Ra
              O4   -H4WA    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.831(19) ......       2.11 su-Ra
              O5   -H5WA    1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              Cl O4                                                            
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      12.91      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        632      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      16.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  19 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   8 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 04src1116 - ellipsoid plot





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