checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0060 A
Wavelength=0.71073



Cell:
a=7.9404(1)
b=19.2434(2)
c=19.4392(2)



alpha=111.196(1)
beta=101.568(1)
gamma=92.264(1)


Temperature: 
120 K






Calculated
Reported


Volume
2692.64(6)

2692.64(5)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
C40 H34 Cl2 Cu4 N10 O14, C2 H3 N, 2(Cl O4), 2(H2 O)

?


Sum formula
C42 H41 Cl4 Cu4 N11 O24

C42 H41 Cl4 Cu4 N11 O24



Mr
1479.86
1479.82



Dx,g cm-3
1.825
1.825



Z
2
2



Mu (mm-1)
1.852
1.852



F000
1492.0
1492.0


F000'
1496.39




h,k,lmax
10,24,25
10,24,25


Nref
12284        
12217        


Tmin,Tmax
0.837,0.964
0.732,0.964


Tmin'
0.717




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.430



R(reflections)= 0.0529(  9741)
wR2(reflections)= 0.1322( 12217)


S = 1.050
Npar= 794


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
PLAT221_ALERT_2_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       5.88 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        O45     
PLAT417_ALERT_2_A Short Inter D-H..H-D       H72B   ..  H74B    ..       1.34 Ang. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  O74    ..  C66     ..       2.66 Ang. 
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.71 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O41     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       Cl45     
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H3     ..  H66A    ..       2.08 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H72B   ..  H74A    ..       1.92 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O56    ..  N65     ..       2.78 Ang. 
PLAT731_ALERT_1_B Bond    Calc     0.83(5), Rep   0.838(10) ......       5.00 su-Ra
              O72  -H72A    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.86(7), Rep   0.856(10) ......       7.00 su-Ra
              O74  -H74A    1.555   1.555                                      
PLAT731_ALERT_1_B Bond    Calc     0.84(5), Rep   0.848(10) ......       5.00 su-Ra
              O74  -H74B    1.555   1.555                                      
PLAT732_ALERT_1_B Angle   Calc      104(7), Rep   104.8(16) ......       4.38 su-Ra
              H74A -O74  -H74B    1.555   1.555   1.555                        
PLAT735_ALERT_1_B D-H     Calc     0.83(5), Rep   0.838(10) ......       5.00 su-Ra
              O72  -H72A    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.84(5), Rep   0.848(10) ......       5.00 su-Ra
              O74  -H74B    1.555   1.555                                      
Alert level C
PLAT213_ALERT_2_C Atom O47             has ADP max/min Ratio .....       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.24 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.86 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu3    --  O46_b   ..       7.20 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       Cl41     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O56    ..  C65     ..       2.99 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O73    ..  C66     ..       2.97 Ang. 
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C65     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl49     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        Cl53     
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.836(10) ......       3.00 su-Ra
              O71  -H71A    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.84(4), Rep   0.835(10) ......       4.00 su-Ra
              O71  -H71B    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.833(10) ......       4.00 su-Ra
              O72  -H72B    1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.840(10) ......       4.00 su-Ra
              O73  -H73B    1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      108(5), Rep   107.8(17) ......       2.94 su-Ra
              H71A -O71  -H71B    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc      108(4), Rep   107.7(18) ......       2.22 su-Ra
              H72A -O72  -H72B    1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc      107(4), Rep   106.9(17) ......       2.35 su-Ra
              H73A -O73  -H73B    1.555   1.555   1.555                        
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.836(10) ......       3.00 su-Ra
              O71  -H71A    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.835(10) ......       4.00 su-Ra
              O71  -H71B    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.833(10) ......       4.00 su-Ra
              O72  -H72B    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(4), Rep   0.840(10) ......       4.00 su-Ra
              O73  -H73B    1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.97(3), Rep   1.965(11) ......       2.73 su-Ra
              H71A -O73     1.555   2.666                                      
PLAT736_ALERT_1_C H...A   Calc     1.87(4), Rep   1.863(17) ......       2.35 su-Ra
              H72B -O74     1.555   1.454                                      
PLAT736_ALERT_1_C H...A   Calc     2.20(4), Rep   2.195(19) ......       2.11 su-Ra
              H73B -O56     1.555   1.555                                      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.18      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         23      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
   4 ALERT level A = In general: serious problem
  12 ALERT level B = Potentially serious problem
  25 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

  21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 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
   3 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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