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Self-assembled Transition Metal Coordination Frameworks of ...

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Chapter 4<br />

Table 4.5. Crystal data and structural refinement parameters <strong>of</strong> compound 13a<br />

Parameters '7<br />

Empirical Formula<br />

Formula weight (M)<br />

Color, shape<br />

Temperature (T) K<br />

Wavelength (Mo K11) (A)<br />

Crystal system<br />

Space group<br />

Lattice constants<br />

a (A )<br />

b (A)<br />

c (A)<br />

..... (p) (Mg m"’><br />

Absorption coefficient, ,u (mm")<br />

F (000)<br />

6 Range for data collection<br />

Limiting Indices<br />

186<br />

Reflections collected<br />

Independent Reflections<br />

Refinement method<br />

Data / restraints / parameters<br />

Goodness-<strong>of</strong>-fit on F2<br />

Final R indices [I > 20(1)]<br />

R indices (all data)<br />

Largest difference peak<br />

and hole (e 13(3)<br />

[Cu(L4’)2Cl_] CH3OH H 0 11,0 Cl<br />

C33H35Cl3CUNgO3<br />

626.36<br />

green, plate<br />

293(2)<br />

0.71073<br />

T riclinic<br />

Pi<br />

7.132(3)<br />

10.542(4)<br />

1s.477(7)<br />

97.397(6)<br />

1o1.14s(6)<br />

109.751(6)<br />

1254.1(s)<br />

2<br />

1.659<br />

1.235<br />

636<br />

1.15 to 27.44<br />

-95 hS8,<br />

-13 SkSl3<br />

051323<br />

5735<br />

5735 [R(int) = 0 0000]<br />

Full-matrix least squares on F<br />

5735/1/348<br />

1.161<br />

R1 =0.0404, WR'> = 0 1547<br />

R, = 0.0405, wR2 =0 1548<br />

0.317 and -0 880

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