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 = 0.0041 A
Wavelength=0.71073



Cell:
a=21.480(4)
b=7.2675(15)
c=25.155(5)



alpha=90
beta=103.79(3)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
3813.7(14)
3813.7(13)


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


Hall group
-P 2ybc    
 ?         

Moiety formula
C38 H35 Cl2 N O4 P Rh, C H Cl3

?


Sum formula
C39 H36 Cl5 N O4 P Rh

C39 H36 Cl5 N O4 P Rh



Mr
893.82
893.82



Dx,g cm-3
1.557
1.557



Z
4
4



Mu (mm-1)
0.882
0.882



F000
1816.0
1816.0


F000'
1815.46




h,k,lmax
27,9,32
27,9,32


Nref
8771        
8591        


Tmin,Tmax
0.876,0.876
0.879,0.879


Tmin'
0.876




Correction method= MULTI-SCANS




Data completeness= 0.979
Theta(max)= 27.500



R(reflections)= 0.0400(  6856)
wR2(reflections)= 0.1061(  8591)


S = 1.025
Npar= 470


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
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as multi-scans
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.87 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT245_ALERT_2_C U(iso) H01     Smaller than U(eq) C01     by ...       0.01 AngSq
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbours of        C01     
Alert level G
ABSTY01_ALERT_1_G  Extra text has been found in the _exptl_absorpt_correction_type
            field, which should be only a single keyword. A literature
            citation should be included in the _exptl_absorpt_process_details
            field.
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          1      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   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 19/05/2009; check.def file version of 13/05/2009

Datablock s92 - ellipsoid plot





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