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Acta Cryst. (2011). E67, m137  [ doi:10.1107/S1600536810053687 ]

Diaqua[3,5-bis(4-pyridyl)-1H-1,2,4-triazole-[kappa]N3](pyridine-2,6-dicarboxylato-[kappa]3O2,N,O6)nickel(II)

F.-J. Cheng, Y.-S. Wang and Y.-C. Liu

Online 8 January 2011


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checkCIF/PLATON results

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Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uso(min) ... 4.25 Ratio PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.596 3 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.29 Sigma PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ... 2 Units PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT731_ALERT_1_C Bond Calc 0.90(4), Rep 0.901(19) ...... 2.11 su-Ra N5 -H5 1.555 1.555 # 49 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.848(18) ...... 2.22 su-Ra O5 -H5B 1.555 1.555 # 51 PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.861(19) ...... 2.11 su-Ra O6 -H6B 1.555 1.555 # 52
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.58 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44 N2 -NI1 -N1 -C2 -170.70 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 49 N2 -NI1 -N1 -C6 7.30 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 57 N1 -NI1 -N2 -C12 4.00 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 62 N1 -NI1 -N2 -C8 18.00 0.00 1.555 1.555 1.555 1.555 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Ni1 ....... 2.08
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 9 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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