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 = 0.0061 A
Wavelength=0.71073



Cell:
a=19.1002(2)
b=21.7245(3)
c=29.1929(4)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
12113.4(3)

12113.4(3)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
-P 2ac 2ab 

Moiety formula
C52 H57 Cl4 N O P2 Ru2, 3(C H Cl3)

?


Sum formula
C55 H60 Cl13 N O P2 Ru2

C55 H60 Cl13 N O P2 Ru2



Mr
1475.97
1475.97



Dx,g cm-3
1.619
1.619



Z
8
8



Mu (mm-1)
1.165
1.165



F000
5952.0
5952.0


F000'
5950.14




h,k,lmax
23,26,36
23,26,35


Nref
11904        
11856        


Tmin,Tmax
0.890,0.943
0.892,0.944


Tmin'
0.890




Correction method= EMPIRICAL




Data completeness= 0.996
Theta(max)= 26.000



R(reflections)= 0.0490(  8142)
wR2(reflections)= 0.0995( 11856)


S = 1.120
Npar= 721


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
PLAT213_ALERT_2_A Atom C30             has ADP max/min Ratio .....       5.40 oblat
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.148
PLAT245_ALERT_2_C U(iso) H11     Smaller than U(eq) C11     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H14     Smaller than U(eq) C14     by ...       0.03 AngSq
PLAT245_ALERT_2_C U(iso) H32     Smaller than U(eq) C32     by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H32'    Smaller than U(eq) C32'    by ...       0.02 AngSq
PLAT245_ALERT_2_C U(iso) H38E    Smaller than U(eq) C38'    by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H100    Smaller than U(eq) C100    by ...       0.03 AngSq
PLAT410_ALERT_2_C Short Intra H...H Contact  H2     ..  H7B     ..       1.95 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C101     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of        C102     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C H Cl3                                                          
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      12.00      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C30    -C35           1.42 Ang. 
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C39'     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 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
   5 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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