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Acta Cryst. (2010). E66, m66-m67  [ doi:10.1107/S1600536809052726 ]

mer-Bis[3,5-difluoro-2-(2-pyridyl)phenyl-[kappa]2C1,N]{5-(2-pyridyl-[kappa]N)-3-[3-(4-vinylbenzyloxy)phenyl]-1,2,4-triazol-1-ido}iridium(III) methanol solvate

P. G. Jones, M. Debeaux, A. Weinkauf, H. Hopf, W. Kowalsky and H.-H. Johannes

Online 16 December 2009

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.24 Ratio
Author Response: Some atoms of the disordered group have larger U values. This is the best disorder model we could devise. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C36'   ..  C39'    ..       2.66 Ang.
Author Response: This group is disordered and this disorder component less than half-occupied; the apparent "collision" to the alternatively oriented component will not occur (both components are not occupied simultaneously). 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C36'   ..  C38'    ..       2.78 Ang.
Author Response: This group is disordered and this disorder component less than half-occupied; the apparent "collision" to the alternatively oriented component will not occur (both components are not occupied simultaneously). 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C37'   ..  C38'    ..       2.59 Ang.
Author Response: This group is disordered and this disorder component less than half-occupied; the apparent "collision" to the alternatively oriented component will not occur (both components are not occupied simultaneously). 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C38'   ..  C38'    ..       2.55 Ang.
Author Response: This group is disordered and this disorder component less than half-occupied; the apparent "collision" to the alternatively oriented component will not occur (both components are not occupied simultaneously). 

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.53 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C37'     


Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.60      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C40     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C40'     
PLAT411_ALERT_2_C Short Inter H...H Contact  H3     ..  H36C    ..       2.06 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H31    ..  O99     ..       2.66 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H39    ..  O99     ..       2.64 Ang. 
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600        228      


Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      14.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         69      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !


   5 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 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
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check



checkCIF publication errors


Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.
Author Response: PGJ refined structure (in particular the disorder aspects), assembled crystallographic aspects of the CIF file, handled submission. MD prepared the compound and wrote the general chemical parts of the CIF. AW measured the data and solved the structure. HH was an adviser on organic chemistry of the ligands. WK is the department head. HHJ is the PhD supervisor of MD. 

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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