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Acta Cryst. (2010). E66, m174-m175  [ doi:10.1107/S160053681000156X ]

Tris{aquabis[3-(2-pyridyl)-1H-pyrazole]copper(II)} di-[mu]9-arsenato-hexatriaconta-[mu]2-oxido-octadecaoxidooctadecamolybdate(VI)

X. Zhang, P. Wei, C. Shi, B. Li and B. Hu

Online 16 January 2010


Key indicators

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Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.69 Ratio PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Mo2 -- O6 .. 12.97 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Mo3 -- O6_b .. 13.96 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 -- O11 .. 36.06 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cu1 PLAT245_ALERT_2_B U(iso) H1W Smaller than U(eq) O11 by ... 0.06 AngSq PLAT420_ALERT_2_B D-H Without Acceptor O11 - H1W ... ? PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 129.00 A   3 PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 2.85 eA-3 PLAT923_ALERT_1_B S values in the CIF and FCF Differ by ....... -0.03 PLAT927_ALERT_1_B Reported and Calculated wR2 * 100.0 Differ by . -1.76
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- O2 .. 6.00 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- O5 .. 5.30 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo3 -- O5 .. 5.53 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 18 PLAT432_ALERT_2_C Short Inter X...Y Contact O12A .. C4 .. 3.01 Ang. PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.44 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.11 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.90 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.55 eA-3 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT234_ALERT_4_C Large Hirshfeld Difference C6 -- C7 .. 0.18 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H1W .. O3 .. 2.69 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O11 .. O3 .. 94.00 Deg. PLAT922_ALERT_1_C wR2 * 100.0 in the CIF and FCF Differ by ....... -0.31 PLAT926_ALERT_1_C Reported and Calculated R1 * 100.0 Differ by . -0.44 PLAT928_ALERT_1_C Reported and Calculated S value Differ by . -0.15
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 278.70 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 10.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 14 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.27 Ratio
0 ALERT level A = In general: serious problem 11 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 19 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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