[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m98
[ doi:10.1107/S1600536813000433 ]

(4-Chloroacetanilido-[kappa]2N,O)bis[2-(pyridin-2-yl)phenyl-[kappa]2C1,N]iridium(III)

L. Sun, S. Zhang and Q. Song


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.07 PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 -- C22 .. 5.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 -- C13 .. 5.3 su PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C25 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C12 -- C17 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C28 -- C29 .. 0.17 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C12 -C17 1.36 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0148 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 20.112 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.391 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 60.19 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ir1 -- N2 .. 5.2 su PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 C1 -IR1 -O1 -C23 31.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 C12 -IR1 -N1 -C11 -166.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 C12 -IR1 -N1 -C7 16.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 O1 -IR1 -C1 -C2 -125.30 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 51 O1 -IR1 -C1 -C6 56.00 2.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 81 N1 -IR1 -C12 -C13 -106.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 87 N1 -IR1 -C12 -C17 73.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 134 C1 -IR1 -C23 -C24 -152.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 135 N2 -IR1 -C23 -C24 27.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 136 N1 -IR1 -C23 -C24 -75.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 137 C12 -IR1 -C23 -C24 106.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 138 N3 -IR1 -C23 -C24 -161.00 10.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 139 O1 -IR1 -C23 -C24 20.00 10.00 1.555 1.555 1.555 1.555
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 18 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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