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Crystal structure and thermal properties of bis-[μ-2-(meth-oxy-carbonyl-hydrazinyl-idene)acetato-κ³ N ¹,O:O]bis-[di-aqua-(thio-cyanato-κN)manganese(II)] tetra-hydrate.

ABSTRACT: The title compound, [Mn₂(C₄H₅N₂O₄)₂(NCS)₂(H₂O)₄]·4H₂O (I), exists as a centrosymmetric dimer. Each dimeric unit consists of tridentate (O,O,N)-chelating Schiff bases with symmetry-maintained μ-O-bridged carboxyl-ate anions, terminally bound thio-cyanate anions, and ligated and solvated water mol-ecules. The complex exhibits a distorted octa-hedron geometry and the centrosymmetric μ-O-bridged carboxyl-ate anions connect the two manganese atoms to form an M ₂O₂ ring. In the crystal, the mol-ecules are inter-linked via strong N-H⋯O and O-H⋯O hydrogen-bonding contacts and weak O-H⋯S inter-molecular inter-actions, forming a three-dimensional mol-ecular network.

SUBMITTER: Poornima S

PROVIDER: S-EPMC6218922 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:The asymmetric unit of the title compound, [{Sn(C4H9)2(C6H5COO)}2O]2, consists of two half molecules, completed by application of inversion symmetry. Both mol-ecules adopt a ladder structure typical for this class of dimeric tetra-organodistannoxane di-carboxyl-ates characterized by a centrosymmetric four-membered (Sn-O)2 ring of rhomboidal shape that is extended on both sides by folded six-membered Sn-O-C rings. To a first approximation, both kinds of Sn atoms (Sn i and Sn o ) are trigonal-bipyramidally coordinated. The bond angles between the n-butyl groups are widened [135.64 (7)-146.20 (7)°] in comparison with an ideal trigonal bipyramid. Sn-O bond lengths within the {R2SnO3} coordination sphere depend strongly on the position of the corresponding O atom - axial (ax) or equatorial (eq) - as well as on the functionality of the carboxyl-ate groups which exhibit μ2 (-COO i ) and μ1 (-COO o ) coordination modes, respectively. In summary, the following sequence of distances [mean values] is found: d(Sn o -Oμ3) eq [2.024 (2) Å] < d(Sn i -Oμ3) eq [2.044 (2) Å] < d(Sn i -Oμ3) ax [2.158 (6) Å] < d(Sn o -Oμ1-carb) ax [2.182 (6) Å] < d(Sn i -Oμ2-carb) ax [2.250 (2) Å] ≃ d(Sn o -Oμ2-carb) ax [2.247 (12) Å]. The n-butyl groups adopt an anti-anti conformation with exception of two disordered outer n-butyl groups of the second mol-ecule which exhibit gauche-anti and anti-gauche conformations. Weak intra-molecular Sn⋯O inter-actions between the different O atoms of the outer carboxyl groups with the inner, as well as outer, Sn atoms give rise to a strongly distorted octa-hedral coordination at these Sn atoms. Inter-molecular inter-actions between the individual mol-ecules are restricted to van der Waals and O⋯H-C inter-actions of which a nearly linear very short C-H⋯O contact between the H atom of the phenyl group of one of the mol-ecules with the outer non-coordinating C=O group of the other molecule is the most prominent. It gives rise to a chain-like arrangement of the mol-ecules along [111]. The two n-butyl groups attached to the outer Sn atom of one mol-ecule are disordered over two sets of sites with occupancies of 0.806 (3)/0.194 (3) and 0.702 (3)/0.298 (3).

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Crystal structure and thermal properties of bis-[μ-2-(meth-oxy-carbonyl-hydrazinyl-idene)acetato-κ³ N ¹,O:O]bis-[di-aqua-(thio-cyanato-κN)manganese(II)] tetra-hydrate.

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Crystal structure and thermal properties of bis-[μ-2-(meth-oxy-carbonyl-hydrazinyl-idene)acetato-κ3 N 1,O:O]bis-[di-aqua-(thio-cyanato-κN)manganese(II)] tetra-hydrate.

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Crystal structure and thermal properties of bis-[μ-2-(meth-oxy-carbonyl-hydrazinyl-idene)acetato-κ³ N ¹,O:O]bis-[di-aqua-(thio-cyanato-κN)manganese(II)] tetra-hydrate.