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[Contents scheme]

Acta Cryst. (2013). E69, m317-m318
[ doi:10.1107/S1600536813012269 ]

catena-Poly[[[diaquabis[1,2-bis(pyridin-4-yl)diazene]copper(II)]-[mu]-1,2-bis(pyridin-4-yl)diazene] bis(perchlorate)]

E. Ballestero-Martínez, C. S. Campos-Fernández, V. H. Soto-Tellini, S. Gonzalez-Montiel and D. Martínez-Otero


Key indicators

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level A PLAT927_ALERT_1_A Reported and Calculated wR2 Differ by ......... -0.1336
Author Response: The structure was refined by JANA2006 which uses a different weighting scheme.
PLAT928_ALERT_1_A Reported and Calculated    S value   Differ by .     -3.362      
Author Response: The structure was refined by JANA2006 which uses a different weighting scheme.

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N3 -- C7 .. 8.0 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N6 -- C15 .. 20.0 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C2 -- C15 .. 8.5 su PLAT234_ALERT_4_B Large Hirshfeld Difference Cl -- O4B .. 0.28 Ang. PLAT926_ALERT_1_B Reported and Calculated R1 Differ by ......... -0.0250 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 15
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.670 PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 -- C10 .. 6.0 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C3 -- C15 .. 5.5 su PLAT234_ALERT_4_C Large Hirshfeld Difference Cl -- O1B .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Cl -- O3B .. 0.20 Ang. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT976_ALERT_2_C Negative Residual Density at 0.58A from N6 . -0.53 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT231_ALERT_4_G Hirshfeld Test (Solvent) Cl -- O2A .. 6.9 su PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 80 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14 PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.10 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 22 PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ... 10
2 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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