Table 4.
Hydrogen bond interactions for compounds 1a, 1c, 2a–2c, 2f and 2g.
| Compound | 1a | 1c | 2a | 2b | 2c | 2f | 2g |
|---|---|---|---|---|---|---|---|
| Empirical formula | C21H15Cl2MnN3 | C27H20Cl2MnN4 | C21H15Cl2MnN3O | C21H15Cl2MnN3O | C21H19Cl2MnN3O | C22H17Cl2MnN3O2S | C21H14N4O2Cl2Mn |
| Formula weight | 435.20 | 526.31 | 451.2 | 451.2 | 455.23 | 513.29 | 480.2 |
| Temperature | 123(2) K | 293(2) K | 293(2) K | 293(2) K | 293(2) K | 293(2) K | 150(2) K |
| Crystal system | Monoclinic | Triclinic | Monoclinic | Monoclinic | Triclinic | Monoclinic | Monoclinic |
| Space group | P21/n | P-1 | P21/n | P21/n | P-1 | P21/n | C2/c |
| a (Å) | 12.1515(5) | 8.6474(6) | 12.0365(11) | 12.2520(15) | 8.9693(18) | 10.2754(15) | 11.1314(16) |
| b (Å) | 9.7548(4) | 11.0270(7) | 9.8576(10) | 9.7098(10) | 10.584(2) | 18.416(2) | 22.013(3) |
| c (Å) | 16.6109(6) | 13.3718(10) | 17.1166(17) | 17.083(2) | 12.780(3) | 12.7472(17) | 8.6607(11) |
| α (°) | 90.00 | 85.629(3) | 90 | 90 | 103.63(3) | 90 | 90 |
| β (°) | 106.581(2) | 74.006(3) | 107.487(11) | 107.349(14) | 108.46(3) | 110.752(16) | 110.471(8) |
| γ (°) | 90.00 | 87.326(3) | 90 | 90 | 96.63(3) | 90 | 90 |
| Volume (Å3) | 1887.10(13) | 1221.70(15) | 1937.1(3) | 1939.8(4) | 1094.4(4) | 2255.7(5) | 1988.1(5) |
| Z | 4 | 2 | 4 | 4 | 2 | 4 | 4 |
| Calculated density (Mg/m3) |
1.532 | 1.431 | 1.547 | 1.545 | 1.382 | 1.511 | 1.604 |
| Absorption coefficient (mm−1) | 0.993 | 0.782 | 0.974 | 0.973 | 0.863 | 0.939 | 0.96 |
| F(000) | 884 | 538 | 916 | 916 | 466 | 1044 | 972 |
| Crystal size (mm−1) | 0.41 × 0.33 × 0.29 | 0.40 × 0.36 × 0.36 | 0.48 × 0.33 × 0.31 | 0.48 × 0.46 × 0.26 | 0.41 × 0.23 × 0.16 | 0.45 × 0.40 × 0.38 | 0.26 × 0.22 × 0.15 |
| θmax, θmin (°) | 30.69, 1.85 | 26.45, 2.36 | 29.40, 3.24 | 29.47, 3.21 | 29.27, 2.84 | 29.54, 2.80 | 30.07, 2.75 |
| Index range h | –17 → 17 | –10 → 10 | –16 → 14 | –15 → 14 | –8 → 12 | –13 → 13 | –11 → 15 |
| K | –13 → 13 | –13 → 13 | –13 → 12 | –13 → 10 | –14 → 13 | –25 → 17 | –27 → 30 |
| L | –23 → 23 | –16 → 16 | –23 → 22 | –16 → 23 | –17 → 16 | –16 → 17 | –11 → 12 |
| Reflections collected /unique |
36,786/5834 [R(int) = 0.0378] |
41,099/5022 [R(int) = 0.0555] |
10,821/4560 [R(int) = 0.0214] |
11,912/4640 [R(int) = 0.0228] |
9493/5049 [R(int) = 0.0164] |
12,816/5327 [R(int) = 0.0248] |
10,177/2910 [R(int) = 0.0558] |
| Data/restraints/parameters | 5834/0/244 | 5022/0/376 | 4560/0/254 | 4640/0/253 | 5049/0/287 | 5327/0/280 | 2910/0/177 |
| GOF on F2 | 1.034 | 1.003 | 1.031 | 1.002 | 1.034 | 1.030 | 1.031 |
| Final R indices [I>2σ(I)] |
R1 = 0.0248 wR2 = 0.0683 |
R1 = 0.0304 wR2 = 0.0804 |
R1 = 0.0314 wR2 = 0.0777 |
R1 = 0.0320 wR2 = 0.0801 |
R1 = 0.0368 wR2 = 0.0949 |
R1 = 0.0364 wR2 = 0.0957 |
R1 = 0.0492 wR2 = 0.1123 |
| R indices (all data) |
R1 = 0.0283 wR2 = 0.0704 |
R1 = 0.0424 wR2 = 0.0899 |
R1 = 0.0423 wR2 = 0.0866 |
R1 = 0.0457 wR2 = 0.0910 |
R1 = 0.0476 wR2 = 0.1046 |
R1 = 0.0540 wR2 = 0.1078 |
R1 = 0.0862 wR2 = 0.1296 |
| Largest diff. peak and hole (e Å–3) |
0.41 and −0.25 | 0.19 and −0.32 | 0.26 and −0.27 | 0.20 and −0.29 | 0.38 and −0.41 | 0.79 and −0.34 | 0.93 and −0.64 |
| CCDC number | 2062271 | 2062273 | 2062274 | 2062275 | 2062276 | 2062277 | 2062272 |