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- W3201078112 abstract "Abstract The synthesis and structure of the title compound, 1 , is presented, refined using Rietveld against powder X-ray diffraction data. 1 crystallises dominantly in a pseudotetragonal C -centred orthorhombic lattice with dimensions a = 6.6791(6) Å, b = 15.5006(6) Å, c = 6.6811(6) Å and V = 691.70(10) Å 3 . The structural model proposed here refined by Rietveld is Sr 0.928(8) Cu 4 (OH) 8 Cl 2 ⋅3.60(21)H 2 O in space group Cmcm (63), with Z = 2. The chemistry and diffraction pattern of 1 are similar to that for the known Ca analogue, calumetite. The copper sites are arranged with square planar coordination at ¼ and ¾ height and are bonded to four (protonated) oxygens at an average of 1.966 Å (effective coordination of 3.82 Å). The more distant Cl sites (at Cu−Cl = 3.190(6) Å) complete the heavily Jahn–Teller distorted Cu[(OH) 4 , Cl 2 ] polyhedra. The ½-occupied Sr sites are 8 coordinated to four protonated oxygens shared with the Cu-layer (at 2 × 2.438(8) Å, 2 × 2.566(15) Å) and by 4 bonds to the proposed water sites (Sr−Ow = 2.760(9) Å). The structure of 1 is predisposed towards defects, based on a notional tetragonal, P 4/ nmm , substructure with a sub ≈ a 1 , c sub = b ½ dimensions. Average diffraction models have been further elaborated in order to resolve additional peaks (and peak-shapes) using DIFFaX+." @default.
- W3201078112 created "2021-09-27" @default.
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- W3201078112 date "2021-09-17" @default.
- W3201078112 modified "2023-09-26" @default.
- W3201078112 title "Synthesis and structure of calumetite-like SrCu4(OH)8Cl2⋅3.5H2O" @default.
- W3201078112 doi "https://doi.org/10.1180/mgm.2021.66" @default.
- W3201078112 hasPublicationYear "2021" @default.
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