Skip to main content

Table 2 Crystal data and details of the structure determination for {[Cu(pydc)(amp)].3H2O}n.

From: Supramolecular assembled of hexameric water clusters into a 1D chain containing (H2O)6 and [(H2O)4O2] stabilized by hydrogen bonding in a copper complex

Formula C11H14CuN4O7
M r 377.80
Color and habit dark blue, prism
Crystal system, space group Triclinic, P 1 ¯
Crystal dimensions/mm3 0.12 × 0.08 × 0.06
a 7.4759(9)
b 9.6901(12)
c 11.2469(15)
α 108.785(2)
β 96.549(3)
γ 112.521(2)
V3 685.77(15)
Z 2
Dcalc/g cm-3 1.830
Temperature/K 120(2)
θrange for data collection/° 1.99-26.00
No. measured reflections 6016
No. independent reflections (Rint) 2668 (0.0371)
No. observed reflections, I ≥ 2σ(I) 1714
No. refined parameters 208
Ra, wRb[I ≥ 2σ(I)] 0.0394, 0.0626
R, wR [all data] 0.0671, 0.0669
Goodness of fit on F2, Sc 0.930
Max., min. electron density/e Å-3 1.382, -0.510
  1. aR = Σ||Fo|- |Fc||/Σ|Fo|
  2. b wR = [Σ(Fo2 - Fc2)2/Σw(Fo2)2]1/2
  3. cS = Σ[w(Fo2 - Fc2)2/(Nobs - Nparam)]1/2