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[Contents scheme]

Acta Cryst. (2012). E68, m1472-m1473
[ doi:10.1107/S1600536812045217 ]

[Aquabis(nitrato-[kappa]O)copper(II)]-[mu]-{bis[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl]selenide}-[diaqua(nitrato-[kappa]O)copper(II)] nitrate monohydrate

M. Seredyuk, V. A. Pavlenko, E. Gumienna-Kontecka and T. S. Iskenderov


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT213_ALERT_2_B Atom C1 has ADP max/min Ratio ..... 4.1 prola PLAT230_ALERT_2_B Hirshfeld Test Diff for O7 -- N7 .. 10.4 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O6 PLAT420_ALERT_2_B D-H Without Acceptor O9 - *H3O9 ... ? PLAT420_ALERT_2_B D-H Without Acceptor *O1WA - *H2WA ... ? PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 13 PLAT975_ALERT_2_B Positive Residual Density at 0.89A from O1WA . 1.91 eA-3
Alert level C PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 -- N8 .. 6.2 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O5 -- N7 .. 6.6 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 PLAT314_ALERT_2_C Check Small Angle for H2O: Metal-O1 -H1O1 93.13 Deg. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0125 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 23.041 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.427 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 143 PLAT920_ALERT_1_C Theta(Max) in CIF and FCF Differ by ........... 0.11 Deg. PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.95 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.91 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.91 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.90 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.78A from O6 . 0.94 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.08A from N4 . 0.61 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.79A from O1 . -0.65 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 6 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 13 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.10 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.03000 Deg. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 20 Perc. PLAT303_ALERT_2_G Full Occupancy H-Atom H1O1 with # Connections 2.00 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu2 (II) 2.12 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 39 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 842
0 ALERT level A = Most likely a serious problem - resolve or explain 7 ALERT level B = A potentially serious problem, consider carefully 19 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 24 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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