(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m830-m832 [ doi:10.1107/S1600536803019081 ]

(4,4'-Dimethyl-2,2'-bipyridine)chloro-(2,2':6',2''-terpyridine)-iridium(III) hexafluorophosphate

N. Yoshikawa, J. Sakamoto, N. Kanehisa, Y. Kai, T. Matsumura-Inoue, H. Takashima and K. Tsukahara

Online 5 September 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.014 Å
R factor = 0.071
wR factor = 0.156
Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT702_ALERT_1_A Angle   Calc     86.3(7), Rep    95.0(10), Dev..      12.43 Sigma 
              F8   -P2   -F12     1.555   1.555   1.555                         
PLAT702_ALERT_1_A Angle   Calc    121.6(5), Rep    125.9(6), Dev..       8.60 Sigma 
              C1   -N3   -C16     1.555   1.555   1.555                         

Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ir1    -   Cl1      =      12.77 su    

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.05       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.73 Ratio 
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         P1     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         P2     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.05       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure        !
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         23     
            CL1 -IR1 -N4  -C16  -160.00  2.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         24     
            CL1 -IR1 -N4  -C20    16.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         45     
            N2  -IR1 -N5  -C21    21.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         46     
            N2  -IR1 -N5  -C25  -160.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         77     
            N5  -IR1 -N2  -C6   -108.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         78     
            N5  -IR1 -N2  -C10    72.00  3.00   1.555   1.555   1.555   1.555   
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              F6 P                                                              

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion