checkCIF/PLATON report (basic structural check) 



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Datablock: 2005src0319sq




Bond precision:
   C-C = 0.0205 A
Wavelength=0.71073






Cell:
a=27.706(5)
b=12.9009(15)
c=41.680(4)





alpha=90
beta=99.305(13)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
14702(4)

14702(4)




Space group
P 21/n     
P2(1)/n    




Hall group
-P 2yn     
 ?         


Moiety formula
C86 H78 Mn5 N46, 10(Cl O4)

?



Sum formula
C86 H78 Cl10 Mn5 N46 O40

C86 H78 Cl10 Mn5 N46 O40





Mr
3025.15
3025.14





Dx,g cm-3
1.367
1.367





Z
4
4





Mu (mm-1)
0.683
0.683





F000
6124.0
6124.0




F000'
6139.15






h,k,lmax
35,16,54
24,15,54




Nref
33703        
13059        




Tmin,Tmax
0.892,0.947
0.811,0.947




Tmin'
0.804







Correction method= MULTI-SCAN







Data completeness= 0.387
Theta(max)= 27.480






R(reflections)= 0.1350(  5745)
wR2(reflections)= 0.3912( 13059)





S = 1.204
Npar= 2101





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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total              13059
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        33703
           Completeness (_total/calc)             38.75%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.39      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.39      
PLAT213_ALERT_2_A Atom C82             has ADP max/min Ratio .....       8.20 oblat
PLAT430_ALERT_2_A Short Inter D...A Contact  O94    ..  O94     ..       2.29 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O97    ..  O97     ..       2.29 Ang. 
PLAT430_ALERT_2_A Short Inter D...A Contact  O97    ..  O98     ..       2.29 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  Cl95   ..  O97     ..       2.76 Ang. 
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      3.149
            Test value =      2.500
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.391
PLAT084_ALERT_2_B High R2 Value ..................................       0.39      
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       6.22      
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       3.15 eA-3 
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         20      
PLAT432_ALERT_2_B Short Inter X...Y Contact  O11    ..  C51     ..       2.91 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O32    ..  C57     ..       2.91 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O93    ..  C79     ..       2.76 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  O94    ..  C36     ..       2.85 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C10    ..  O16     ..       2.87 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C39    ..  O95     ..       2.90 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C40    ..  O95     ..       2.80 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C54    ..  O42     ..       2.80 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C80    ..  O58     ..       2.79 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C80    ..  O98     ..       2.84 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C90    ..  O88     ..       2.79 Ang. 

Alert level C
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   0.135
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.65      
PLAT213_ALERT_2_C Atom N53             has ADP max/min Ratio .....       3.80 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.13 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.33 Ratio
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C5     -   C6     ...       1.55 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C38    -   C39    ...       1.53 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C55    -   C56    ...       1.55 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C88    -   C89    ...       1.53 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3B    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N8     -   H8B    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N13    -   H13A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N16    -   H16A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N18    -   H18A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N21    -   H21A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N21    -   H21B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N53    -   H53A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N58    -   H58A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N58    -   H58B   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N68    -   H68A   ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       N71    -   H71A   ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl91   ..  O94     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C68     ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O27    ..  C1      ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O48    ..  C78     ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O51    ..  C29     ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O71    ..  C14     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O93    ..  C40     ..       2.93 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C11    ..  O16     ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C57    ..  O42     ..       3.00 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C78    ..  O44     ..       2.93 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N6     --  C12     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N21    --  C33     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N53    --  C61     ..       0.24 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N58    --  C68     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N61    --  C69     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N63    --  C75     ..       0.17 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          8      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         10      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         18      
              Cl O4                                                            
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         19      
              Cl O4                                                            
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..         11      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total              13059
           From the CIF: _diffrn_reflns_limit_ max hkl   22.   15.   48.
           From the CIF: _diffrn_reflns_limit_ min hkl  -24.  -15.  -54.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   35.   16.   54.
           Calculated minimum hkl  -35.  -16.  -54.
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       3944      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      47.00 Perc.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   9 ALERT level A = In general: serious problem
  17 ALERT level B = Potentially serious problem
  48 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  53 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
  12 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 2005src0319sq - ellipsoid plot







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