Table 1.
Crystal data and details of data collection for HL4, 1trim ·2DMF·1.25H2O, 2·0.55MeOH, 3·1.2DMF·0.25H2O
| Compound | HL4 | 1trim·2DMF·1.25H2O | 2·0.55MeOH | 3·1.2DMF·0.25H2O |
|---|---|---|---|---|
| empirical formula | C23H18BrN5 | C72H67.5Cl6Cu3N17O3.25 | C22.55H18.2BrCl2CuN5O0.55 | C26.6H27.9Cl2CuN6.2O1.45 |
| fw | 444.33 | 1626.25 | 582.37 | 592.09 |
| space group | P21/c | P-1 | C2/c | P-1 |
| a [Å] | 18.405(4) | 13.0443(3) | 37.232(30) | 9.7602(13) |
| b [Å] | 8.2958(16) | 14.9957(3) | 11.3330(11) | 13.4027(15) |
| c [Å] | 13.230(3) | 20.2999(4) | 11.6674(10) | 20.685(2) |
| α [°] | 92.0747(8) | 98.235(4) | ||
| β [°] | 103.962(8) | 103.4914(8) | 107.494(3) | 92.013(5) |
| γ [°] | 112.4054(8) | 93.367(4) | ||
| V [Å3] | 1960.4(7) | 3535.02(13) | 4695.3(7) | 2670.7(5) |
| Z | 4 | 2 | 8 | 4 |
| λ [Å] | 0.71073 | 0.71073 | 0.71073 | 0.71073 |
| ρcalcd [g cm−3] | 1.506 | 1.528 | 1.648 | 1.473 |
| crystal size [mm] | 0.10 × 0.08 × 0.01 | 0.14 × 0.08 × 0.06 | 0.13 × 0.10 × 0.02 | 0.80 × 0.08 × 0.08 |
| T [K] | 100(2) | 100(2) | 100(2) | 296(2) |
| μ [mm‒1] | 2.117 | 1.183 | 2.883 | 1.053 |
| R1[a] | 0.0527 | 0.0387 | 0.0599 | 0.0725 |
| wR2[b] | 0.1203 | 0.0984 | 0.1650 | 0.1719 |
| GOF[c] | 1.041 | 1.033 | 1.148 | 0.943 |
a
R1 = ∑||Fo| − |Fc||/∑|Fo|.
b
wR2 = {∑[w(Fo2 − Fc2)2]/∑[w(Fo2)2]}1/2.
c
GOF = {∑[w(Fo2 − Fc2)2]/(n − p)}1/2, where n is the number of reflections and p is the total number of parameters refined.