checkCIF/PLATON report (basic structural check)

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Datablock: s92


Bond precision:
   C-C = 0.0140 A
Wavelength=0.71073



Cell:
a=12.0821(4)
b=12.9560(4)
c=19.5478(8)



alpha=94.144(2)
beta=97.469(2)
gamma=107.855(2)


Temperature: 
120 K






Calculated
Reported


Volume
2867.39(18)

2867.38(17)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C24 H48 N18 Zn2, 4(C F3 O3 S), 3(C H3 N O2)

?


Sum formula
C31 H57 F12 N21 O18 S4 Zn2

C31 H57 F12 N21 O18 S4 Zn2



Mr
1499.04
1498.96



Dx,g cm-3
1.736
1.736



Z
2
2



Mu (mm-1)
1.106
1.106



F000
1532.0
1532.0


F000'
1535.02




h,k,lmax
15,16,25
15,16,25


Nref
13153        
13087        


Tmin,Tmax
0.725,0.957
0.733,0.957


Tmin'
0.711




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.480



R(reflections)= 0.1287(  8265)
wR2(reflections)= 0.4077( 13087)


S = 1.504
Npar= 588


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
PLAT415_ALERT_2_A Short Inter D-H..H-X       H26A   ..  H53B    ..       1.53 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O38    ..  O39     ..       1.99 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  N53    ..  N53     ..       2.36 Ang. 
PLAT431_ALERT_2_A Short Inter HL..A Contact  F39    ..  O53     ..       2.03 Ang. 
Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.408
PLAT084_ALERT_2_B High R2 Value ..................................       0.41      
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H18A   ..  H53C    ..       2.04 Ang. 
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H28A   ..  H53B    ..       2.04 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O38    ..  O38     ..       2.65 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O53    ..  N55     ..       2.87 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O54    ..  N53     ..       2.78 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O56    ..  O56     ..       2.80 Ang. 
PLAT431_ALERT_2_B Short Inter HL..A Contact  F39    ..  N55     ..       2.60 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  S37    ..  O38     ..       2.83 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O54    ..  C53     ..       2.91 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  N53    ..  C53     ..       2.75 Ang. 
Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -2.537
            Test value =     -2.250
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      2.576
            Test value =      2.250
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.129
PLAT082_ALERT_2_C High R1 Value ..................................       0.13      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.58 eA-3 
PLAT098_ALERT_2_C Large Reported Min.  (Negative) Residual Density      -2.54 eA-3 
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........         44      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.08 Ratio
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT414_ALERT_2_C Short Intra D-H..H-X       H21A   ..  H21D    ..       1.98 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H26A   ..  H28A    ..       1.96 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N26    -   H26A   ...          ?      
PLAT430_ALERT_2_C Short Inter D...A Contact  O53    ..  O55     ..       2.86 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  F39    ..  O56     ..       2.85 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O39    ..  C6      ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O53    ..  C55     ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O53    ..  C53     ..       3.00 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N3     --  C3      ..       0.16 Ang. 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         N55     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S34     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C34     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         S37     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C37     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C40     
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         N53     
PLAT731_ALERT_1_C Bond    Calc     1.44(4), Rep   1.443(19) ......       2.11 su-Ra
              C55  -N55     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     1.28(5), Rep   1.277(19) ......       2.63 su-Ra
              N55  -O55     1.555   1.555                                      
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        132      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
   4 ALERT level A = In general: serious problem
  12 ALERT level B = Potentially serious problem
  32 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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





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