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Acta Cryst. (2005). E61, m1503-m1505  [ doi:10.1107/S1600536805021069 ]

The co-crystal tetraaquabis(2-oxido-3,5-dinitrobenzoato)bis(2-oxido-3,5-dinitrobenzoic acid)tricopper-diaquabis(2-hydroxy-3,5-dinitrobenzoato)(2-oxido-3,5-dinitrobenzoic acid)copper-water (0.54/0.92/4): a reformulation?

J.-R. Su and D.-J. Xu

Online 9 July 2005

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checkCIF/PLATON results

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Alert level A PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??) <H3A
Author Response: H3A atom is bonded to O3A atom with 0.9194 \%A. Co-editor's comment: This alert seems to be an artefact due to disordered atoms?

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N12 PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3A PLAT417_ALERT_2_C Short Inter D-H..H-D H2B .. H22 .. 2.13 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B .. O1W .. 2.64 Ang.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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