checkCIF/PLATON report (basic structural check)

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





Datablock: 2005src0396r


Bond precision:
   C-C = 0.0067 A
Wavelength=0.71073



Cell:
a=11.0075(11)
b=18.0498(19)
c=11.1488(11)



alpha=90
beta=103.942(7)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2149.8(4)

2149.8(4)


Space group
P 21       
P2(1)      


Hall group
P 2yb      
 ?         

Moiety formula
C22 H34 N8 Ru, 4(F6 P), C2 H3 N, H2 O

C22 H34 N8 Ru, C2 H3 N, 4(F6 P), H2 O


Sum formula
C24 H39 F24 N9 O P4 Ru

C24 H39 F24 N9 O P4 Ru



Mr
1150.59
1150.59



Dx,g cm-3
1.778
1.777



Z
2
2



Mu (mm-1)
0.654
0.654



F000
1148.0
1148.0


F000'
1147.22




h,k,lmax
14,23,14
14,23,14


Nref
5088[  9859]
9747        


Tmin,Tmax
0.925,0.968
0.914,0.968


Tmin'
0.913




Correction method= MULTI-SCAN




Data completeness= 1.92/0.99
Theta(max)= 27.470



R(reflections)= 0.0476(  8030)
wR2(reflections)= 0.1015(  9747)


S = 1.025
Npar= 582


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
PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as     constr     
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            Opaque
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     --  C2      ..       5.04 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.10      
PLAT420_ALERT_2_C D-H Without Acceptor       N41    -   H41C   ...          ?      
PLAT432_ALERT_2_C Short Inter X...Y Contact  F2     ..  C9      ..       2.95 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  F14    ..  C8      ..       2.92 Ang. 
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.75 Sigma
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P11     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P21     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         P31     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C51     
PLAT731_ALERT_1_C Bond    Calc     0.85(6), Rep     0.85(2) ......       3.00 su-Ra
              O1   -H2W     1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      105(7), Rep      104(3) ......       2.33 su-Ra
              H1W  -O1   -H2W     1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              F6 P                                                             
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.47
           From the CIF: _reflns_number_total               9747
           Count of symmetry unique reflns         5088
           Completeness (_total/calc)            191.57%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4659
           Fraction of Friedel pairs measured     0.916
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          4      
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su ..       0.02      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  16 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
   5 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
   9 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 2005src0396r - ellipsoid plot





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