(IUCr) Crystallography Journals Online checkcif report

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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

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.097
Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



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