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Acta Cryst. (2005). E61, m1498-m1500  [ doi:10.1107/S160053680502115X ]

Poly[[diaquatris([mu]2-4,4'-bipyridine-[kappa]2N,N')tetrakis(phenylacetato-[kappa]O)dinickel(II)] dihydrate]

X.-L. Zhang and S. W. Ng

Online 9 July 2005


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Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.10 Ratio PLAT301_ALERT_3_B Main Residue Disorder ......................... 44.00 Perc. PLAT417_ALERT_2_B Short Inter D-H..H-D H1W2 .. H2W2 .. 2.09 Ang. PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.850(10) ...... 5.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Rat O1W -H1W2 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(5), Rep 0.850(10) ...... 5.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Rat O1W -H2# 1.555 1.555
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.747 0.965 Tmin(prime) and Tmax expected: 0.895 0.965 RR(prime) = 0.834 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.83 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.85 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6' PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H2W2 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(5), Rep 110(2) ...... 2.50 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(6), Rep 110(2) ...... 3.00 su-Rat H2W1 -O2W -H2W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H3# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H4# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.87(5), Rep 1.87(2) ...... 2.50 su-Rat H1# -O2 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.96(6), Rep 1.97(2) ...... 3.00 su-Rat H2# -O2W 1.555 1.555
0 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 16 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 1 ALERT type 4 Improvement, methodology, query or suggestion

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