C48H108Ag3BrI3MoN3S4, Mr=1735. 84, cubic, F43c, a = b = c = 24. 577(4) A.V= 14845. 2A3, Z = 8, Dc=1. 553g/cm3, Dv = 1. 560g/cm3. Final R = 0. 061 for 307 unique diffraction data with I≥3σ(I). The anion of the title ...C48H108Ag3BrI3MoN3S4, Mr=1735. 84, cubic, F43c, a = b = c = 24. 577(4) A.V= 14845. 2A3, Z = 8, Dc=1. 553g/cm3, Dv = 1. 560g/cm3. Final R = 0. 061 for 307 unique diffraction data with I≥3σ(I). The anion of the title cluster compound can be viewed as a cubane like structure situated at specific equivalent positions in the unit cell with Td symmetry. One Mo and three Ag atoms, one Br and three Sb atoms, one S, and three I atoms are statistically distributed, individually. The distances of Mo....Ag (or Ag....Ag), Mo-Sb(or Ag -Sb, Ag -Br), and Mo-St(or Ag-I) are 3. 303(3), 2. 701(4) and 2. 741(3) A , respectively.展开更多
The energy-localized CNDO/2 molecular orbitals have been calculated for the cluster anions of [Co_6 (CO)_(14)]￣(4-) and [Ni_2Co_4 (CO)_(14)]￣(2-)in order to get a deeper insight into the nature of their skeletal bon...The energy-localized CNDO/2 molecular orbitals have been calculated for the cluster anions of [Co_6 (CO)_(14)]￣(4-) and [Ni_2Co_4 (CO)_(14)]￣(2-)in order to get a deeper insight into the nature of their skeletal bonding. The bonding characteristics of these hexanuclear carbonyl cobaltates are described from a localization bonding viewpoint. There are two typical M-CO bondings, one of which is formed by electron donation from the terminal and capping carbonyl ligands into the vacant hybrid orbitals on the metal atoms , leading to formation ofσ(C_t→Co) and σ(C_b→{Co_3})bonds. The other typical M-CO bonding is back donation of the lone d-electron pairs on the metal atoms into the carbonyl ligands, forming π(Co→C_t) bonds, σ(Co→{C_(b2)}) bonds and π(Co→{C_(b4)} ) bonds. It is found that there are no direct metalmetal bondings in the skeletons of these two cluster anions.The delocalization situation of the skeletal bonding electrons is briefly discussed.展开更多
文摘C48H108Ag3BrI3MoN3S4, Mr=1735. 84, cubic, F43c, a = b = c = 24. 577(4) A.V= 14845. 2A3, Z = 8, Dc=1. 553g/cm3, Dv = 1. 560g/cm3. Final R = 0. 061 for 307 unique diffraction data with I≥3σ(I). The anion of the title cluster compound can be viewed as a cubane like structure situated at specific equivalent positions in the unit cell with Td symmetry. One Mo and three Ag atoms, one Br and three Sb atoms, one S, and three I atoms are statistically distributed, individually. The distances of Mo....Ag (or Ag....Ag), Mo-Sb(or Ag -Sb, Ag -Br), and Mo-St(or Ag-I) are 3. 303(3), 2. 701(4) and 2. 741(3) A , respectively.
文摘The energy-localized CNDO/2 molecular orbitals have been calculated for the cluster anions of [Co_6 (CO)_(14)]￣(4-) and [Ni_2Co_4 (CO)_(14)]￣(2-)in order to get a deeper insight into the nature of their skeletal bonding. The bonding characteristics of these hexanuclear carbonyl cobaltates are described from a localization bonding viewpoint. There are two typical M-CO bondings, one of which is formed by electron donation from the terminal and capping carbonyl ligands into the vacant hybrid orbitals on the metal atoms , leading to formation ofσ(C_t→Co) and σ(C_b→{Co_3})bonds. The other typical M-CO bonding is back donation of the lone d-electron pairs on the metal atoms into the carbonyl ligands, forming π(Co→C_t) bonds, σ(Co→{C_(b2)}) bonds and π(Co→{C_(b4)} ) bonds. It is found that there are no direct metalmetal bondings in the skeletons of these two cluster anions.The delocalization situation of the skeletal bonding electrons is briefly discussed.
