The Crystal and Molecular Structure of a New Macrocyclic Ligand, (H_6BDBPH)Br_6·4H_2O

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The hexahydro|bromide salt of a new 24|membered hexaaza diphenol macrocyclic ligand, (H_6BDBPH)Br_6·4H_2O (C_ 26H_ 56N_6O_6Br_6, M_r= 1028.23), crystallizes in the monoclinic system, space group P2_1/c, with cell parameters: a=14.441(5), b=11.482(4), c=12.090(6), β=96.92°, V= 1990 (1)3, Z=2, D_c=1.716 g/cm3; F(000) =1024. MoKα radiation, λ= 0.71013), R = 0.0643 and wR = 0.1356 for 3507 independent reflections with I>2σ(I). The macrocyclic ligand adapts chair form, and the crystallographic inversion center is located in the macrocyclic cavity, and the six bromide ions and four water molecules are situated symmetrically outside the macrocyclic cavity. Crystallization in the monoclinic system, space group P2_1 / c, with cell (H_6BDBPH) Br_6 · 4H_2O (C_26H_56N_6O_6Br_6, M_r = 1028.23) (4), c = 12.090 (6) , β = 96.92 °, V = 1990 (1) 3, Z = 2, D_c = 1.716 g / cm3; F (000) = 1024. MoKα radiation, λ = 0.71013), R = 0.0643 and wR = 0.1356 for 3507 independent reflections with I> 2σ (I). The macrocyclic ligand adapts chair form, and the crystallographic inversion center is located in the macrocyclic cavity, and the six bromide ions and four water molecules are situated symmetrically outside the macrocyclic cavity.
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