Table 2.
Crystallographic Data for Compounds at 100 Ka
| compounds | 8b | 9a | 9b | 10a | 10b | 11a |
|---|---|---|---|---|---|---|
| formula | C18H42Fe3Mo N3NaS6Se. 0.5(C4H10O) |
C27H57Fe3Mo N6NaS7. (C4H10O) |
C27H57Fe3Mo N6NaS6Se. (C4H10O) |
C33H48Fe3Mo N3S7. 2(C2H3N) |
C33H48Fe3Mo N3S6.Se 0.5 (C2H3N) |
C37H54Fe3N5S7W |
| formula weight | 895.46 | 1050.88 | 1097.77 | 1056.83 | 1042.14 | 1144.67 |
| crystal system | monoclinic | monoclinic | monoclinic | monoclinic | triclinic | monoclinic |
| space group | P21/n | P21/n | P21/n | P21/n | P-1 | P21/n |
| Z | 2 | 4 | 4 | 4 | 2 | 4 |
| a, Å | 9.9215(10) | 13.1400(15) | 13.1604(18) | 13.137(3) | 12.296(3) | 13.1609(17) |
| b, Å | 20.895(2) | 18.913(2) | 19.000(3) | 20.952(5) | 18.323(4) | 20.997(3) |
| c, Å | 17.3048(18) | 19.779(2) | 19.816(3) | 16.063(4) | 19.022(4) | 16.036(2) |
| α, deg | 90.00 | 90.00 | 90.00 | 90.00 | 81.471(3) | 90 |
| β, deg | 91.424(2) | 93.348(2) | 93.553(2) | 96.336(4) | 76.904(3) | 96.772(2) |
| γ, deg | 90.00 | 90.00 | 90.00 | 90.00 | 78.096(3) | 90 |
| V, Å3 | 3586.4(6) | 4907.1(10) | 4945.6(12) | 4394.4(19) | 4061.2(14) | 4400.4(10) |
| dcalcd, g/cm3 | 1.658 | 1.423 | 1.474 | 1.597 | 1.704 | 1.728 |
| µ, mm−1 | 2.925 | 1.456 | 2.138 | 1.616 | 2.587 | 3.941 |
| max, min peaks, e.Å−3 | 2.818, −3.046 | 1.504, −1.406 | 1.585, −2.076 | 4.140, −1.396 | 3.149, −1.924 | 3.514, −1.718 |
| 2θ range, deg | 3.06–51.38 | 3.62–51.36 | 3.76–51.4 | 3.20–51.46 | 3.00–51.62 | 3.68–51.38 |
| R1b (wR2c) | 0.0683(0.1942) | 0.0785(0.2070) | 0.0778(0.1927) | 0.0672(0.1573) | 0.0732(0.1930) | 0.0299(0.0803) |
| GOF (F2) | 1.077 | 1.066 | 1.082 | 1.047 | 1.099 | 1.057 |
a
Mo Kα radiation (λ = 0.71073 Å).
b
R1=Σ | |F0| − |Fc| | /Σ |F0|.
c
wR2 = {Σ[w(F02 − Fc2)2]/Σ[w(F02)2]}1/2