AMX MAX-CSD 10 Manual do Utilizador descarregar pdf (Página 5)

b (Å) 8.5113(17) 14.1157(7)

c (Å) 9.827(2) 16.6631(8)

α (°) 68.56(3) 66.602(1)

β (°) 79.47(3) 87.138(1)

γ (°) 86.62(3) 89.757(1)

V (Å

) 588.7(2) 2818.7(2)

Calcd density

(Mg/m

)

1.842 1.687

λ (Å) 0.84600 0.84600

Temp (K) 100(2) 100(2)

µ (Mo-Kα) (mm

–1

) 2.121 1.779

θ range (deg)

3.81 to 32.87 3.74 to 31.00

Reflns collected 4270 19414

Independent reflns

int

)

2358 (0.0357) 10334 (0.0403)

Reflns used in

refinement, n

2358 10334

Restraints 0 0

L.S. parameters, p 172 811

R1(F)

, I > 2.0σ(I) 0.0460 0.0487

wR2(F

)

, all data 0.1268 0.1341

S(F

)

, all data 1.059 1.088

Max final ∆ρ (e. Å

-3

)

1.081 1.306

Min final ∆ρ (e. Å

-3

)

-1.163 -1.053

R1(F)= Σ(|F

| – |F

|)/Σ|F

| ; wR2(F

) = [Σw(F

– F

)

/ΣwF

]

; S(F

) = [Σw(F

– F

)

/(n

– p)]

Figure S1. Two-fold interpenetrated diamondoid network exhibited by 2. Separate networks

shown in green and red, Zn atoms shown in purple. Hydrogen atom, water molecules and DMF

molecules are not shown.

1 2 3 4 5 6 7 8 9 10 11

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