checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0088 A
Wavelength=0.71073



Cell:
a=11.0240(6)
b=12.5301(8)
c=21.1630(14)



alpha=90
beta=96.560(2)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
2904.1(3)

2904.1(3)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C28 H26 Cu N4 O2, 2(Cl O4)

?


Sum formula
C28 H26 Cl2 Cu N4 O10

C28 H26 Cl2 Cu N4 O10



Mr
712.98
712.97



Dx,g cm-3
1.631
1.631



Z
4
4



Mu (mm-1)
1.002
1.002



F000
1460.0
1460.0


F000'
1463.12




h,k,lmax
13,14,25
12,14,25


Nref
5104        
4137        


Tmin,Tmax
0.835,0.980
0.634,0.980


Tmin'
0.606




Correction method= EMPIRICAL




Data completeness= 0.811
Theta(max)= 25.000



R(reflections)= 0.0626(  2930)
wR2(reflections)= 0.1285(  4137)


S = 1.155
Npar= 432


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           25.00
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               4137
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5104
           Completeness (_total/calc)             81.05%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.81      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.81      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.00 Ratio
Alert level C
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.58      
PLAT245_ALERT_2_C U(iso) H2      Smaller than U(eq) C2      by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H3      Smaller than U(eq) C3      by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H6B     Smaller than U(eq) C6      by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H8B     Smaller than U(eq) C8      by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H12     Smaller than U(eq) C12     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H16     Smaller than U(eq) C16     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H25     Smaller than U(eq) C25     by ...       0.02 AngSq
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl2     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       9.35      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   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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