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Acta Cryst. (2013). E69, m417-m418  [ doi:10.1107/S1600536813017194 ]

(3-Acetyl-4-methyl-1H-pyrazol-1-ide-5-carboxylato)bis(1,10-phenanthroline)nickel(II) 3.5-hydrate

S. Malinkin, A. A. Kapshuk, E. Gumienna-Kontecka, E. V. Prisyazhnaya and T. S. Iskenderov


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Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N2 -- C4 .. 7.7 su
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 % PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 -- C1 .. 5.7 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.4 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0067 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 52 Ang3 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 13.997 PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.283 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 9 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 54 PLAT976_ALERT_2_C Negative Residual Density at 0.88A from O7 . -0.52 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 1 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 8 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ni1 -- N3 .. 5.5 su PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 13 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 634
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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