(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m546-m547 [ doi:10.1107/S1600536804007846 ]

cis-Dichlorobis(di-2-pyridylamine)iridium(III) hexafluorophosphate

N. Yoshikawa, J. Sakamoto, N. Kanehisa, Y. Kai, H. Takashima and K. Tsukahara

Online 9 April 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.012 Å
R factor = 0.056
wR factor = 0.128
Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.220     0.618
            Tmin' and Tmax expected:      0.295     0.618
            RR' =      0.747
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.73       

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.47       
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         P1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.27       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13     
            CL1 -IR1 -N1  -C1      0.00  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 ... #         14     
            CL1 -IR1 -N1  -C5   -177.00  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 ... #         27     
            CL2 -IR1 -N4  -C16  -152.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         28     
            CL2 -IR1 -N4  -C20    24.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         40     
            N2  -IR1 -N3  -C11  -148.00  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 ... #         41     
            N2  -IR1 -N3  -C15    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 ... #         49     
            N3  -IR1 -N2  -C6     -2.00  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 ... #         50     
            N3  -IR1 -N2  -C10  -178.00  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                                                              

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion