checkCIF/PLATON report (basic structural check)

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

Datablock: 05src0038

Bond precision: C-C = 0.0069 A Wavelength=0.71073

`Cell:`	`a=18.253(3)`	`b=23.128(7)`	`c=16.974(5)`
	`alpha=90`	`beta=102.535(19)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`6995(3)`	`6995(3)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`C57 H72 Cl N4 O3 Ru, C18 B F16`	`C57 H72 Cl N4 O3 Ru, C18 B F16`
`Sum formula`	`C75 H72 B Cl F16 N4 O3 Ru`	`C75 H72 B Cl F16 N4 O3 Ru`
`Mr`	`1528.70`	`1528.70`
`Dx,g cm-3`	`1.452`	`1.452`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.356`	`0.356`
`F000`	`3136.0`	`3136.0`
`F000'`	`3133.46`
`h,k,lmax`	`23,30,22`	`23,30,21`
`Nref`	`8033`	`7833`
`Tmin,Tmax`	`0.934,0.962`	`0.916,0.962`
`Tmin'`	`0.915`

Correction method= MULTI-SCAN

Data completeness= 0.975 Theta(max)= 27.480

R(reflections)= 0.0663( 5906) wR2(reflections)= 0.1658( 7833)

S = 1.035 Npar= 640

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
PLAT215_ALERT_3_A Disordered C61       has ADP max/min Ratio .....       7.50      
Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  F84    ..  C30     ..       2.84 Ang. 
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT215_ALERT_3_C Disordered C81       has ADP max/min Ratio .....       3.30      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.87 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.67 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ru1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32     
PLAT432_ALERT_2_C Short Inter X...Y Contact  F62    ..  C12     ..       2.94 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C17    ..  C63     ..       3.14 Ang. 
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      28.04      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      29.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        791      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 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
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 05src0038 - ellipsoid plot

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