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 = 0.0056 A
Wavelength=0.71069






Cell:
a=15.946(12)
b=12.558(8)
c=19.752(2)





alpha=90
beta=107.573(13)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
3771(4)

3771(5)




Space group
P 21/n     
P21/n      




Hall group
-P 2yn     
-P 2yn     


Moiety formula
C36 H43 B10 Cu P2

?



Sum formula
C36 H43 B10 Cu P2

C36 H43 B10 Cu P2





Mr
709.29
709.28





Dx,g cm-3
1.249
1.249





Z
4
4





Mu (mm-1)
0.690
0.690





F000
1472.0
1472.0




F000'
1474.40






h,k,lmax
18,14,23
18,13,22




Nref
6672        
5360        




Tmin,Tmax
0.891,0.908





Tmin'
0.842







Correction method= Not given







Data completeness= 0.803
Theta(max)= 25.040






R(reflections)= 0.0466(  3792)
wR2(reflections)= 0.1047(  5354)





S = 1.095
Npar= 494





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
CELLV02_ALERT_1_A  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 8
            Calculated cell volume su =      37.47
            Cell volume su given      =      54.00
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.04
           From the CIF: _reflns_number_total               5360
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         6672
           Completeness (_total/calc)             80.34%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.80      
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00      
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.50 Ratio
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.63      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.01 Ratio
PLAT420_ALERT_2_C D-H Without Acceptor       Cu1    -   H1A    ...          ?      
PLAT420_ALERT_2_C D-H Without Acceptor       Cu1    -   H5A    ...          ?      
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H3     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H4     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H5     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H6     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H9     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H10     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H11     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H12     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H14     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H15     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H16     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H17     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H18     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H20     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H21     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H22     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H23     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H24     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H26     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H27     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H28     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H29     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H30     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H32     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H33     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H34     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H35     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H36     
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?

Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         30      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio

   7 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  37 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  33 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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