checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0553


Bond precision:
   C-C = 0.0040 A
Wavelength=0.71073



Cell:
a=16.8121(12)
b=19.229(2)
c=22.968(3)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
7425.1(13)
7425.3(14)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
 ?         

Moiety formula
C37 H60 Fe P2 Rh, Cl O4

?


Sum formula
C37 H60 Cl Fe O4 P2 Rh

C37 H60 Cl Fe O4 P2 Rh



Mr
825.00
825.00



Dx,g cm-3
1.476
1.476



Z
8
8



Mu (mm-1)
1.031
1.031



F000
3456.0
3456.0


F000'
3453.63




h,k,lmax
21,24,29
21,24,29


Nref
8524        
8466        


Tmin,Tmax
0.704,0.773
0.714,0.783


Tmin'
0.690




Correction method= MULTI-SCAN




Data completeness= 0.993
Theta(max)= 27.500



R(reflections)= 0.0340(  6749)
wR2(reflections)= 0.1007(  8466)


S = 1.039
Npar= 448


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 C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.35 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Rh1    --  P2      ..       5.58 su   
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C35    -   H35    ...       0.83 Ang. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H21B   ..  H32     ..       1.89 Ang. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H26B   ..  H34     ..       1.88 Ang. 
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          4      
PLAT234_ALERT_4_C Large Hirshfeld Difference C34    --  C35     ..       0.11  Ang.
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C3     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C18     
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   1 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 12/11/2008; check.def file version of 12/11/2008

Datablock 04src0553 - ellipsoid plot





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