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Acta Cryst. (2002). E58, i34-i36 [ doi:10.1107/S1600536802005421 ]
Online 5 April 2002
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(Ni-O) = 0.004 ÅNo syntax errors found ADDSYM reports no extra symmetry PLATON alerts of the form PLAT_7?? have been detected for an inorganic structure. These tests are under development for inorganics and comments are welcomed. It is not necessary to supply a data validation response form for these alerts at this time.Alert Level B:
PLAT_420 Alert B D-H Without Acceptor O(11W) - H(111) ? PLAT_735 Alert B D-H Calc 0.85(5), Rep 0.847(10) .... 5.00 s.u-Ratio O1W -H11 1.555 1.555 PLAT_735 Alert B D-H Calc 0.84(5), Rep 0.849(10) .... 5.00 s.u-Ratio O11W -H111 1.555 1.555Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.245 0.290 Tmin and Tmax expected: 0.466 0.750 RR = 1.359 Please check that your absorption correction is appropriate. PLAT_302 Alert C Anion/Solvent Disorder ....................... 3.00 Perc. PLAT_735 Alert C D-H Calc 0.86(4), Rep 0.852(10) .... 4.00 s.u-Ratio O2W -H21 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(4), Rep 0.853(10) .... 4.00 s.u-Ratio O2W -H22 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O3W -H31 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O3W -H32 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.848(10) .... 4.00 s.u-Ratio O4W -H41 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.845(10) .... 4.00 s.u-Ratio O4W -H42 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.847(10) .... 4.00 s.u-Ratio O5W -H51 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(4), Rep 0.847(10) .... 4.00 s.u-Ratio O5W -H52 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.847(10) .... 4.00 s.u-Ratio O6W -H61 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.846(10) .... 3.00 s.u-Ratio O6W -H62 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.847(10) .... 4.00 s.u-Ratio O7W -H71 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(4), Rep 0.846(10) .... 4.00 s.u-Ratio O7W -H72 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.848(10) .... 4.00 s.u-Ratio O8W -H81 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.852(10) .... 4.00 s.u-Ratio O8W -H82 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O9W -H91 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.850(10) .... 4.00 s.u-Ratio O9W -H92 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O10W -H101 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.847(10) .... 4.00 s.u-Ratio O10W -H102 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.846(10) .... 4.00 s.u-Ratio O11W -H112 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(3), Rep 0.844(10) .... 3.00 s.u-Ratio O12W -H121 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(3), Rep 0.843(10) .... 3.00 s.u-Ratio O12W -H122 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.848(10) .... 3.00 s.u-Ratio O13W -H131 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O13W -H132 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.847(10) .... 3.00 s.u-Ratio O14W -H141 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.849(10) .... 4.00 s.u-Ratio O14W -H142 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.846(10) .... 4.00 s.u-Ratio O15W -H152 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.846(10) .... 4.00 s.u-Ratio O16W -H161 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(3), Rep 0.845(10) .... 3.00 s.u-Ratio O16W -H162 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.848(10) .... 4.00 s.u-Ratio O17W -H172 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(3), Rep 0.843(10) .... 3.00 s.u-Ratio O18W -H181 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(4), Rep 0.848(10) .... 4.00 s.u-Ratio O18W -H182 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.845(10) .... 3.00 s.u-Ratio O19W -H191 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.846(10) .... 3.00 s.u-Ratio O19W -H192 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.843(10) .... 4.00 s.u-Ratio O20W -H201 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.847(10) .... 3.00 s.u-Ratio O20W -H202 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(4), Rep 0.846(10) .... 4.00 s.u-Ratio O21W -H211 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.847(10) .... 3.00 s.u-Ratio O21W -H212 1.555 1.555 PLAT_735 Alert C D-H Calc 0.85(3), Rep 0.845(10) .... 3.00 s.u-Ratio O22W -H221 1.555 1.555 PLAT_736 Alert C H...A Calc 2.11(4), Rep 2.112(19) .... 2.11 s.u-Ratio H21 -O7W 1.555 1.555 PLAT_736 Alert C H...A Calc 1.95(5), Rep 1.953(15) .... 3.33 s.u-Ratio H42 -O16W 1.555 1.555 PLAT_736 Alert C H...A Calc 2.05(4), Rep 2.052(17) .... 2.35 s.u-Ratio H52 -O21W 1.555 1.555 PLAT_736 Alert C H...A Calc 2.20(4), Rep 2.201(15) .... 2.67 s.u-Ratio H61 -O11 1.555 1.445 PLAT_736 Alert C H...A Calc 2.06(4), Rep 2.063(12) .... 3.33 s.u-Ratio H62 -O4 1.555 2.765 PLAT_736 Alert C H...A Calc 1.91(4), Rep 1.910(13) .... 3.08 s.u-Ratio H71 -O3 1.555 2.665 PLAT_736 Alert C H...A Calc 2.09(4), Rep 2.088(18) .... 2.22 s.u-Ratio H72 -O20 1.555 1.455 PLAT_736 Alert C H...A Calc 1.87(4), Rep 1.873(14) .... 2.86 s.u-Ratio H81 -O18 1.555 1.555 PLAT_736 Alert C H...A Calc 2.12(4), Rep 2.119(18) .... 2.22 s.u-Ratio H82 -O2 1.555 2.765 PLAT_736 Alert C H...A Calc 1.96(4), Rep 1.953(14) .... 2.86 s.u-Ratio H91 -O9 1.555 1.445 PLAT_736 Alert C H...A Calc 2.00(4), Rep 1.996(14) .... 2.86 s.u-Ratio H101 -O19 1.555 1.455 PLAT_736 Alert C H...A Calc 2.39(4), Rep 2.397(15) .... 2.67 s.u-Ratio H102 -O17 1.555 1.555 PLAT_736 Alert C H...A Calc 2.32(3), Rep 2.315(12) .... 2.50 s.u-Ratio H121 -O25 1.555 1.445 PLAT_736 Alert C H...A Calc 1.98(4), Rep 1.973(17) .... 2.35 s.u-Ratio H122 -O5 1.555 1.445 PLAT_736 Alert C H...A Calc 2.05(3), Rep 2.047(13) .... 2.31 s.u-Ratio H142 -O8W 1.555 1.555 PLAT_736 Alert C H...A Calc 1.86(4), Rep 1.862(14) .... 2.86 s.u-Ratio H152 -O21W 1.555 1.555 PLAT_736 Alert C H...A Calc 1.88(4), Rep 1.876(12) .... 3.33 s.u-Ratio H172 -O22W 1.555 1.555 PLAT_736 Alert C H...A Calc 1.95(4), Rep 1.946(15) .... 2.67 s.u-Ratio H182 -O12W 1.555 1.565 PLAT_736 Alert C H...A Calc 1.97(3), Rep 1.974(11) .... 2.73 s.u-Ratio H191 -O26 1.555 1.555 PLAT_736 Alert C H...A Calc 1.81(3), Rep 1.814(12) .... 2.50 s.u-Ratio H192 -O24 1.555 1.455 PLAT_736 Alert C H...A Calc 1.92(3), Rep 1.923(12) .... 2.50 s.u-Ratio H201 -O12 1.555 1.455 PLAT_736 Alert C H...A Calc 1.85(3), Rep 1.849(11) .... 2.73 s.u-Ratio H202 -O7 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.03(13), Rep 0.00 .... Missing s.u. O1 -V5 -O1 -V5 2.775 1.555 1.555 2.775 General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 2.586 Tmax scaled 0.750 Tmin scaled 0.634
0 Alert Level A = Potentially serious problem
3 Alert Level B = Potential problem
63 Alert Level C = Please check
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