Table 2 Crystallographic parameters for 1 and 2

Formula

2(C₁₂H₁₄Cl N₄),

4(C₆H₁₀N₃),

2(C₆H₅O₃S), O0.41

2(C₇H₄O₆S), H₂O, O

M.wt

820.34

963.04

Crystal System

Triclinic

Triclinic

Space group

P-1

P-1

a/A°

10.2783(3)

9.2466(2)

b/A°

13.6919(3)

14.0976(3)

c/A°

15.4164(4)

17.6365(4)

α/°

102.863(2)

94.0280(10)

β/°

102.187(2)

101.1930(10)

γ/°

108.805(2)

91.9680(10)

V/A°³

1905.83(10)

2247.00(9)

Z

2

2

Radiation λ/A°

0.71073

0.71073

Dc/g cm^-3

1.429

1.423

T/K

293(2)

293(2)

μ/mm^-1

0.338

0.198

F(000)

855

1012

Reflection collected

8768

10346

Observed data [I>2σ(I)]

5759

8165

Parameters refined

498

606

Final R₁ on observed data

0.0509

0.0605

Final wR₂ on observed data

0.1314

0.1555

Structure solution

SHELXS97 [36]

SHELXS97

Structure refinement

SHELXL97

SHELXL97

Graphics

PLATON97 [37]

PLATON97