Diaqua­bis(1H-1,2,4-triazole-3-carboxyl­ato)copper(II)

In the title compound, [Cu(C₃H₂N₃O₂)₂(H₂O)₂], the Cu^II atom (site symmetry ) is coordinated by two N,O-bidentate 1H-1,2,4-triazole-3-carboxy­ate anions and two water mol­ecules in a distorted trans-CuN₂O₄ octahedral arrangement. In the crystal structure, mol­ecules are linked by inter­molecular N—H...O and O—H...O hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.021
• wR factor = 0.064
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.455     0.710
            Tmin(prime) and Tmax expected:      0.505     0.696
            RR(prime) =      0.884
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O1      ..       6.49 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   N1      ..       7.13 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.42

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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