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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/Ã…

7.4759(9)

b/Ã…

9.6901(12)

c/Ã…

11.2469(15)

α/°

108.785(2)

β/°

96.549(3)

γ/°

112.521(2)

V/Ã…3

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 Ã…-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