Acta Cryst. (2006). E62, m551-m552  [ doi:10.1107/S1600536806005241 ]

catena-Poly[[[(3,5-dimethyl-1H-pyrazole-N²) copper(II)]--[(3,5-dimethyl-1H-pyrazol-1-yl)methylamino]acetato] nitrate monohydrate]

E. F. Abdeljalil, B. L. Najib, K. Abdelali, B. El Bali and M. Bolte

Online 22 February 2006

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.004 Å
• R factor = 0.036
• wR factor = 0.098
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.84(5), Rep   0.840(10) ......       5.00 su-Rat
              O4   -H4B     1.555   1.555                                       
PLAT731_ALERT_1_B Bond    Calc     0.84(5), Rep   0.845(10) ......       5.00 su-Rat
              O4   -H4A     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.84(5), Rep   0.840(10) ......       5.00 su-Rat
              O4   -H4B     1.555   1.555                                       
PLAT735_ALERT_1_B D-H     Calc     0.84(5), Rep   0.845(10) ......       5.00 su-Rat
              O4   -H4A     1.555   1.555                                       

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.03 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N3     
PLAT736_ALERT_1_C H...A   Calc     2.14(5), Rep     2.13(2) ......       2.50 su-Rat
              H4A  -O33     1.555   7.666                                       

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C13 H22 Cu1 N6 O6
            Atom count from _chemical_formula_moiety:C13 H22 Cu1 N5 O6

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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