{ "job_id": "9ddb19ce-4412-4989-9420-7bd701486529", "created_at": "2020-06-24T09:08:23.023328", "status": "SUCCESS", "result": [ { "biblio": { "filename": "9ddb19ce-4412-4989-9420-7bd701486529.html" }, "tables": [ { "caption": "Table 1 Crystallographic data for Sc complexes", "heading": 0, "tde_table": [ [ "C14H26Cl13N2O5Sb2Sc", [ "Formula" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "C12H24Cl6FeO6Sc", [ "Formula" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "C12H30Cl3O9Sc", [ "Formula" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "C16H48N5NaO32Sc2", [ "Formula" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "C8H30N4O24Sc2", [ "Formula" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "C16H36N3O19Sc", [ "Formula" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "1051.68", [ "M" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "577.82", [ "M" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "469.67", [ "M" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] 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"[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "0.952", [ "S" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "0.992", [ "S" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "1.036", [ "S" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "1.019", [ "S" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "1.027", [ "S" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "1.015", [ "S" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "0.003", [ "Max. shift/e.s.d." ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "0.001", [ "Max. shift/e.s.d." ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "0.001", [ "Max. shift/e.s.d." ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "0.001", [ "Max. shift/e.s.d." ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "0.000", [ "Max. shift/e.s.d." ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "0.000", [ "Max. shift/e.s.d." ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "\u22120.97 to +0.94", [ "Residual e-density/e \u00c5\u22123" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "\u22120.56 to +0.44", [ "Residual e-density/e \u00c5\u22123" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "\u20130.39 to +0.37", [ "Residual e-density/e \u00c5\u22123" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "\u22120.56 to +1.01", [ "Residual e-density/e \u00c5\u22123" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "\u22120.47 to +0.34", [ "Residual e-density/e \u00c5\u22123" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "\u22120.37 to +0.22", [ "Residual e-density/e \u00c5\u22123" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "0.042 ( 4920 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "0.039 (7859 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "0.038 (1767 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "0.050 (4294 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "0.041 (2053 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "0.041 (2506 refs)", [ "R\n(I > 2\u03c3(I))" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "0.098", [ "R\n(all data)" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "0.065", [ "R\n(all data)" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "0.062", [ "R\n(all data)" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "0.090", [ "R\n(all data)" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "0.069", [ "R\n(all data)" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "0.060", [ "R\n(all data)" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ], [ "0.086", [ "wR2 \n(all data)" ], [ "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN" ] ], [ "0.080", [ "wR2 \n(all data)" ], [ "[ScCl2(18-crown-6)][FeCl4]" ] ], [ "0.092", [ "wR2 \n(all data)" ], [ "[ScCl3(H2O)3]\u00b718-crown-6" ] ], [ "0.145", [ "wR2 \n(all data)" ], [ "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3" ] ], [ "0.098", [ "wR2 \n(all data)" ], [ "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4" ] ], [ "0.088", [ "wR2 \n(all data)" ], [ "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ] ] ], "tde_raw_table": [ [ "Compound", "[ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN", "[ScCl2(18-crown-6)][FeCl4]", "[ScCl3(H2O)3]\u00b718-crown-6", "[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3", "[Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4", "[Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2" ], [ "Formula", "C14H26Cl13N2O5Sb2Sc", "C12H24Cl6FeO6Sc", "C12H30Cl3O9Sc", "C16H48N5NaO32Sc2", "C8H30N4O24Sc2", "C16H36N3O19Sc" ], [ "M", "1051.68", "577.82", "469.67", "935.50", "656.28", "619.44" ], [ "Crystal system", "Orthorhombic", "Orthorhombic", "Orthorhombic", "Triclinic", "Triclinic", "Orthorhombic" ], [ "Space group", "Pbca\n(no. 61)", "Pna21\n(no. 33)", "Pbcn\n(no. 60)", "P1\u0304\n(no. 2)", "P1\u0304\n(no. 2)", "P21212 (no. 18)" ], [ "a/\u00c5", "21.209(2)", "19.2026(15)", "10.7210(10)", "8.7342(10)", "7.5712(15)", "11.6362(15)" ], [ "b/\u00c5", "13.4224(10)", "11.2156(10)", "14.8569(15)", "13.4735(15)", "9.2350(15)", "13.432(3)" ], [ "c/\u00c5", "24.800(2)", "21.0990(15)", "13.2776(15)", "16.842(3)", "9.862(3)", "8.7311(10)" ], [ "\u03b1/\u00b0", "90.0", "90.0", "90.0", "100.341(4)", "85.497(7)", "90.0" ], [ "\u03b2/\u00b0", "90.0", "90.0", "90.0", "98.989(4)", "84.869(8)", "90.0" ], [ "\u03b3/\u00b0", "90.0", "90.0", "90.0", "93.665(7)", "69.545(15)", "90.0" ], [ "U/\u00c53", "7060.0(10)", "4544.1(6)", "2114.9(4)", "1917.2(4)", "642.7(2)", "1364.7(3)" ], [ "Dcalc/g cm\u22123", "1.979", "1.689", "1.475", "1.621", "1.696", "1.507" ], [ "Z", "8", "8", "4", "2", "1", "2" ], [ "F(000)", "4064", "2344", "984", "976", "340", "652" ], [ "Crystal size/mm", "0.36 \u00d7 0.24 \u00d7 0.16", "0.26 \u00d7 0.26 \u00d7 0.20", "0.30 \u00d7 0.26 \u00d7 0.20", "0.32 \u00d7 0.30 \u00d7 0.26", "0.26 \u00d7 0.20 \u00d7 0.10", "0.28 \u00d7 0.20 \u00d7 0.18" ], [ "No. reflections measured", "38521", "33479", "17374", "26054", "8198", "9719" ], [ "No. unique reflns (Rint)", "8017 (0.107)", "10116 (0.060)", "2415(0.073)", "6636 (0.058)", "2801 (0.085)", "3109 (0.050)" ], [ "2\u03b8(max)/\u00b0", "55.0", "55.0", "54.9", "50.0", "54.9", "54.9" ], [ "Max., min. transmission", "0.8822, 0.7992", "0.8875, 0.8157", "0.9492, 0.7854", "0.8954, 0.8798", "0.9230, 0.8746", "0.8857, 0.8521" ], [ "No. of data in refinement", "8017", "10116", "2415", "6636", "2801", "3109" ], [ "No. params/restraints", "335/0", "470/1", "125/3", "493/3", "191/6", "185/2" ], [ "Flack parameter", "n.a.", "0.09(1)", "n.a.", "n.a.", "n.a.", "0.00(3)" ], [ "\u03bc/cm\u22121", "27.19", "16.67", "7.65", "4.79", "6.36", "3.58" ], [ "S", "0.952", "0.992", "1.036", "1.019", "1.027", "1.015" ], [ "Max. shift/e.s.d.", "0.003", "0.001", "0.001", "0.001", "0.000", "0.000" ], [ "Residual e-density/e \u00c5\u22123", "\u22120.97 to +0.94", "\u22120.56 to +0.44", "\u20130.39 to +0.37", "\u22120.56 to +1.01", "\u22120.47 to +0.34", "\u22120.37 to +0.22" ], [ "R\n(I > 2\u03c3(I))", "0.042 ( 4920 refs)", "0.039 (7859 refs)", "0.038 (1767 refs)", "0.050 (4294 refs)", "0.041 (2053 refs)", "0.041 (2506 refs)" ], [ "R\n(all data)", "0.098", "0.065", "0.062", "0.090", "0.069", "0.060" ], [ "wR2 \n(all data)", "0.086", "0.080", "0.092", "0.145", "0.098", "0.088" ] ] }, { "caption": "Table 2 Selected bond lengths (\u00c5) and angles (\u00b0) for [ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN", "heading": 0, "tde_table": [ [ "2.135(3)", [ "Sc(1)\u2013O(1)" ], [ "2.361(2)" ] ], [ "Sc(1)\u2013O(4)", [ "Sc(1)\u2013O(1)" ], [ "Sc(1)\u2013N(1)" ] ], [ "2.154(3)", [ "Sc(1)\u2013O(1)" ], [ "2.272(4)" ] ], [ "2.155(3)", [ "Sc(1)\u2013O(2)" ], [ "2.361(2)" ] ], [ "Sc(1)\u2013O(5)", [ "Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013N(1)" ] ], [ "2.176(3)", [ "Sc(1)\u2013O(2)" ], [ "2.272(4)" ] ], [ "2.164(3)", [ "Sc(1)\u2013O(3)" ], [ "2.361(2)" ] ], [ "NoValue", [ "Sc(1)\u2013O(3)" ], [ "Sc(1)\u2013N(1)" ] ], [ "NoValue", [ "Sc(1)\u2013O(3)" ], [ "2.272(4)" ] ], [ "1.444(6)\u20131.469(6)", [ "C\u2013O" ], [ "2.361(2)" ] ], [ "C\u2013C (ring)", [ "C\u2013O" ], [ "Sc(1)\u2013N(1)" ] ], [ "1.477(7)\u20131.501(7)", [ "C\u2013O" ], [ "2.272(4)" ] ], [ "2.356(1)\u20132.382(1)", [ "Sb(1)\u2013Cl" ], [ "2.361(2)" ] ], [ "NoValue", [ "Sb(1)\u2013Cl" ], [ "Sc(1)\u2013N(1)" ] ], [ "NoValue", [ "Sb(1)\u2013Cl" ], [ "2.272(4)" ] ], [ "2.356(1)\u20132.372(1)", [ "Sb(2)\u2013Cl" ], [ "2.361(2)" ] ], [ "NoValue", [ "Sb(2)\u2013Cl" ], [ "Sc(1)\u2013N(1)" ] ], [ "NoValue", [ "Sb(2)\u2013Cl" ], [ "2.272(4)" ] ], [ "71.2(1)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.361(2)" ] ], [ "O(5)\u2013Sc(1)\u2013O(1)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013N(1)" ] ], [ "71.7(1)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.272(4)" ] ], [ "72.1(1)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "2.361(2)" ] ], [ "N(1)\u2013Sc(1)\u2013Cl(1)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "Sc(1)\u2013N(1)" ] ], [ "178.2(1)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "2.272(4)" ] ], [ "71.5(1)", [ "O(3)\u2013Sc(1)\u2013O(4)" ], [ "2.361(2)" ] ], [ "O(5)\u2013Sc(1)\u2013Cl(1)", [ "O(3)\u2013Sc(1)\u2013O(4)" ], [ "Sc(1)\u2013N(1)" ] ], [ "92.14(9)", [ "O(3)\u2013Sc(1)\u2013O(4)" ], [ "2.272(4)" ] ], [ "72.5(1)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.361(2)" ] ], [ "O(4)\u2013Sc(1)\u2013Cl(1)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "Sc(1)\u2013N(1)" ] ], [ "95.7(1)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.272(4)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013Cl(1)", "2.361(2)", "Sc(1)\u2013N(1)", "2.272(4)" ], [ "Sc(1)\u2013O(1)", "2.135(3)", "Sc(1)\u2013O(4)", "2.154(3)" ], [ "Sc(1)\u2013O(2)", "2.155(3)", "Sc(1)\u2013O(5)", "2.176(3)" ], [ "Sc(1)\u2013O(3)", "2.164(3)", "", "" ], [ "", "", "", "" ], [ "C\u2013O", "1.444(6)\u20131.469(6)", "C\u2013C (ring)", "1.477(7)\u20131.501(7)" ], [ "", "", "", "" ], [ "Sb(1)\u2013Cl", "2.356(1)\u20132.382(1)", "", "" ], [ "Sb(2)\u2013Cl", "2.356(1)\u20132.372(1)", "", "" ], [ "", "", "", "" ], [ "O(1)\u2013Sc(1)\u2013O(2)", "71.2(1)", "O(5)\u2013Sc(1)\u2013O(1)", "71.7(1)" ], [ "O(2)\u2013Sc(1)\u2013O(3)", "72.1(1)", "N(1)\u2013Sc(1)\u2013Cl(1)", "178.2(1)" ], [ "O(3)\u2013Sc(1)\u2013O(4)", "71.5(1)", "O(5)\u2013Sc(1)\u2013Cl(1)", "92.14(9)" ], [ "O(4)\u2013Sc(1)\u2013O(5)", "72.5(1)", "O(4)\u2013Sc(1)\u2013Cl(1)", "95.7(1)" ] ] }, { "caption": "Table 3 Selected bond lengths (\u00c5) and angles (\u00b0) for [ScCl2(18-crown-6)][FeCl4]", "heading": 0, "tde_table": [ [ "2.195(2)", [ "Sc(1)\u2013O(1)" ], [ "2.435(1)" ] ], [ "Sc(1)\u2013O(5)", [ "Sc(1)\u2013O(1)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "2.243(2)", [ "Sc(1)\u2013O(1)" ], [ "2.413(1)" ] ], [ "2.192(2)", [ "Sc(1)\u2013O(2)" ], [ "2.435(1)" ] ], [ "Sc(1)\u2013O(6)", [ "Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "2.210(2)", [ "Sc(1)\u2013O(2)" ], [ "2.413(1)" ] ], [ "2.230(2)", [ "Sc(1)\u2013O(3)" ], [ "2.435(1)" ] ], [ "NoValue", [ "Sc(1)\u2013O(3)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "NoValue", [ "Sc(1)\u2013O(3)" ], [ "2.413(1)" ] ], [ "2.425(1)", [ "Sc(2)\u2013Cl(3)" ], [ "2.435(1)" ] ], [ "Sc(2)\u2013Cl(4)", [ "Sc(2)\u2013Cl(3)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "2.402(1)", [ "Sc(2)\u2013Cl(3)" ], [ "2.413(1)" ] ], [ "2.264(2)", [ "Sc(2)\u2013O(7)" ], [ "2.435(1)" ] ], [ "Sc(2)\u2013O(11)", [ "Sc(2)\u2013O(7)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "2.213(2)", [ "Sc(2)\u2013O(7)" ], [ "2.413(1)" ] ], [ "2.216(2)", [ "Sc(2)\u2013O(9)" ], [ "2.435(1)" ] ], [ "Sc(2)\u2013O(12)", [ "Sc(2)\u2013O(9)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "2.202(2)", [ "Sc(2)\u2013O(9)" ], [ "2.413(1)" ] ], [ "2.200(2)", [ "Sc(2)\u2013O(10)" ], [ "2.435(1)" ] ], [ "NoValue", [ "Sc(2)\u2013O(10)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "NoValue", [ "Sc(2)\u2013O(10)" ], [ "2.413(1)" ] ], [ "1.417(4)\u20131.473(4)", [ "C\u2013O" ], [ "2.435(1)" ] ], [ "C\u2013C", [ "C\u2013O" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "1.483(5)\u20131.503(5)", [ "C\u2013O" ], [ "2.413(1)" ] ], [ "2.179(1)\u20132.202(1)", [ "Fe(1)\u2013Cl" ], [ "2.435(1)" ] ], [ "NoValue", [ "Fe(1)\u2013Cl" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "NoValue", [ "Fe(1)\u2013Cl" ], [ "2.413(1)" ] ], [ "2.184(1)\u20132.202(1)", [ "Fe(2)\u2013Cl" ], [ "2.435(1)" ] ], [ "NoValue", [ "Fe(2)\u2013Cl" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "NoValue", [ "Fe(2)\u2013Cl" ], [ "2.413(1)" ] ], [ "70.76(9)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.435(1)" ] ], [ "O(6)\u2013Sc(1)\u2013O(1)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "69.60(9)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.413(1)" ] ], [ "71.68(8)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "2.435(1)" ] ], [ "Cl(1)\u2013Sc(1)\u2013Cl(2)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "177.96(5)", [ "O(2)\u2013Sc(1)\u2013O(3)" ], [ "2.413(1)" ] ], [ "77.50(9)", [ "O(3)\u2013Sc(1)\u2013O(5)" ], [ "2.435(1)" ] ], [ "O(1)\u2013Sc(1)\u2013Cl(1)", [ "O(3)\u2013Sc(1)\u2013O(5)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "85.58(7)", [ "O(3)\u2013Sc(1)\u2013O(5)" ], [ "2.413(1)" ] ], [ "71.72(8)", [ "O(5)\u2013Sc(1)\u2013O(6)" ], [ "2.435(1)" ] ], [ "O(3)\u2013Sc(1)\u2013Cl(1)", [ "O(5)\u2013Sc(1)\u2013O(6)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "95.50(7)", [ "O(5)\u2013Sc(1)\u2013O(6)" ], [ "2.413(1)" ] ], [ "77.85(9)", [ "O(7)\u2013Sc(2)\u2013O(9)" ], [ "2.435(1)" ] ], [ "O(12)\u2013Sc(2)-O(7)", [ "O(7)\u2013Sc(2)\u2013O(9)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "72.28(9)", [ "O(7)\u2013Sc(2)\u2013O(9)" ], [ "2.413(1)" ] ], [ "70.66(8)", [ "O(9)\u2013Sc(2)\u2013O(10)" ], [ "2.435(1)" ] ], [ "Cl(3)\u2013Sc(2)\u2013Cl(4)", [ "O(9)\u2013Sc(2)\u2013O(10)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "176.35(4)", [ "O(9)\u2013Sc(2)\u2013O(10)" ], [ "2.413(1)" ] ], [ "71.11(9)", [ "O(10)\u2013Sc(2)\u2013O(11)" ], [ "2.435(1)" ] ], [ "O(11)\u2013Sc(2)\u2013Cl(3)", [ "O(10)\u2013Sc(2)\u2013O(11)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "86.47(7)", [ "O(10)\u2013Sc(2)\u2013O(11)" ], [ "2.413(1)" ] ], [ "68.96(9)", [ "O(11)\u2013Sc(2)\u2013O(12)" ], [ "2.435(1)" ] ], [ "O(9)\u2013Sc(2)\u2013Cl(3)", [ "O(11)\u2013Sc(2)\u2013O(12)" ], [ "Sc(1)\u2013Cl(2)" ] ], [ "95.12(7)", [ "O(11)\u2013Sc(2)\u2013O(12)" ], [ "2.413(1)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013Cl(1)", "2.435(1)", "Sc(1)\u2013Cl(2)", "2.413(1)" ], [ "Sc(1)\u2013O(1)", "2.195(2)", "Sc(1)\u2013O(5)", "2.243(2)" ], [ "Sc(1)\u2013O(2)", "2.192(2)", "Sc(1)\u2013O(6)", "2.210(2)" ], [ "Sc(1)\u2013O(3)", "2.230(2)", "", "" ], [ "", "", "", "" ], [ "Sc(2)\u2013Cl(3)", "2.425(1)", "Sc(2)\u2013Cl(4)", "2.402(1)" ], [ "Sc(2)\u2013O(7)", "2.264(2)", "Sc(2)\u2013O(11)", "2.213(2)" ], [ "Sc(2)\u2013O(9)", "2.216(2)", "Sc(2)\u2013O(12)", "2.202(2)" ], [ "Sc(2)\u2013O(10)", "2.200(2)", "", "" ], [ "", "", "", "" ], [ "C\u2013O", "1.417(4)\u20131.473(4)", "C\u2013C", "1.483(5)\u20131.503(5)" ], [ "Fe(1)\u2013Cl", "2.179(1)\u20132.202(1)", "", "" ], [ "Fe(2)\u2013Cl", "2.184(1)\u20132.202(1)", "", "" ], [ "", "", "", "" ], [ "O(1)\u2013Sc(1)\u2013O(2)", "70.76(9)", "O(6)\u2013Sc(1)\u2013O(1)", "69.60(9)" ], [ "O(2)\u2013Sc(1)\u2013O(3)", "71.68(8)", "Cl(1)\u2013Sc(1)\u2013Cl(2)", "177.96(5)" ], [ "O(3)\u2013Sc(1)\u2013O(5)", "77.50(9)", "O(1)\u2013Sc(1)\u2013Cl(1)", "85.58(7)" ], [ "O(5)\u2013Sc(1)\u2013O(6)", "71.72(8)", "O(3)\u2013Sc(1)\u2013Cl(1)", "95.50(7)" ], [ "", "", "", "" ], [ "O(7)\u2013Sc(2)\u2013O(9)", "77.85(9)", "O(12)\u2013Sc(2)-O(7)", "72.28(9)" ], [ "O(9)\u2013Sc(2)\u2013O(10)", "70.66(8)", "Cl(3)\u2013Sc(2)\u2013Cl(4)", "176.35(4)" ], [ "O(10)\u2013Sc(2)\u2013O(11)", "71.11(9)", "O(11)\u2013Sc(2)\u2013Cl(3)", "86.47(7)" ], [ "O(11)\u2013Sc(2)\u2013O(12)", "68.96(9)", "O(9)\u2013Sc(2)\u2013Cl(3)", "95.12(7)" ] ] }, { "caption": "Table 4 Selected bond lengths (\u00c5) and angles (\u00b0) for [ScCl3(H2O)3]\u00b718-crown-6", "heading": 0, "tde_table": [ [ "2.142(1)", [ "Sc(1)\u2013O(5)" ], [ "2.177(2)" ] ], [ "Sc(1)\u2013Cl(2)", [ "Sc(1)\u2013O(5)" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "2.4267(8)", [ "Sc(1)\u2013O(5)" ], [ "2.4403(6)" ] ], [ "1.419(3)\u20131.446(3)", [ "C\u2013O" ], [ "2.177(2)" ] ], [ "C\u2013C", [ "C\u2013O" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "1.441(3)\u20131.484(4)", [ "C\u2013O" ], [ "2.4403(6)" ] ], [ "81.89(4)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.177(2)" ] ], [ "O(4)\u2013Sc(1)\u2013Cl(1)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "88.14(2)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.4403(6)" ] ], [ "163.78(8)", [ "O(5)\u2013Sc(1)\u2013O(5i)" ], [ "2.177(2)" ] ], [ "O(4)\u2013Sc(1)\u2013Cl(2)", [ "O(5)\u2013Sc(1)\u2013O(5i)" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "180.00", [ "O(5)\u2013Sc(1)\u2013O(5i)" ], [ "2.4403(6)" ] ], [ "91.86(2)", [ "Cl(1)\u2013Sc(1)\u2013Cl(2)" ], [ "2.177(2)" ] ], [ "O(5)\u2013Sc(1)\u2013Cl(1)", [ "Cl(1)\u2013Sc(1)\u2013Cl(2)" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "89.79(5)", [ "Cl(1)\u2013Sc(1)\u2013Cl(2)" ], [ "2.4403(6)" ] ], [ "176.27(3)", [ "Cl(1)\u2013Sc(1)\u2013Cl(1i)" ], [ "2.177(2)" ] ], [ "O(5)\u2013Sc(1)\u2013Cl(2)", [ "Cl(1)\u2013Sc(1)\u2013Cl(1i)" ], [ "Sc(1)\u2013Cl(1)" ] ], [ "98.11(4)", [ "Cl(1)\u2013Sc(1)\u2013Cl(1i)" ], [ "2.4403(6)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013O(4)", "2.177(2)", "Sc(1)\u2013Cl(1)", "2.4403(6)" ], [ "Sc(1)\u2013O(5)", "2.142(1)", "Sc(1)\u2013Cl(2)", "2.4267(8)" ], [ "", "", "", "" ], [ "C\u2013O", "1.419(3)\u20131.446(3)", "C\u2013C", "1.441(3)\u20131.484(4)" ], [ "", "", "", "" ], [ "O(4)\u2013Sc(1)\u2013O(5)", "81.89(4)", "O(4)\u2013Sc(1)\u2013Cl(1)", "88.14(2)" ], [ "O(5)\u2013Sc(1)\u2013O(5i)", "163.78(8)", "O(4)\u2013Sc(1)\u2013Cl(2)", "180.00" ], [ "Cl(1)\u2013Sc(1)\u2013Cl(2)", "91.86(2)", "O(5)\u2013Sc(1)\u2013Cl(1)", "89.79(5)" ], [ "Cl(1)\u2013Sc(1)\u2013Cl(1i)", "176.27(3)", "O(5)\u2013Sc(1)\u2013Cl(2)", "98.11(4)" ] ] }, { "caption": "Table 5 Selected bond lengths (\u00c5) and angles (\u00b0) for [Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2", "heading": 0, "tde_table": [ [ "2.268(1)", [ "Sc(1)\u2013O(3)" ], [ "2.252(2)" ] ], [ "Sc(1)\u2013O(6)", [ "Sc(1)\u2013O(3)" ], [ "Sc(1)\u2013O(4)" ] ], [ "2.105(2)", [ "Sc(1)\u2013O(3)" ], [ "2.201(2)" ] ], [ "1.417(3)\u20131.444(3)", [ "C\u2013O" ], [ "2.252(2)" ] ], [ "C\u2013C", [ "C\u2013O" ], [ "Sc(1)\u2013O(4)" ] ], [ "1.492(3)\u20131.505(4)", [ "C\u2013O" ], [ "2.201(2)" ] ], [ "56.98(7)", [ "O(1)\u2013Sc(1)\u2013O(1i)" ], [ "2.252(2)" ] ], [ "O(3)\u2013Sc(1)\u2013O(4)", [ "O(1)\u2013Sc(1)\u2013O(1i)" ], [ "Sc(1)\u2013O(4)" ] ], [ "57.58(5)", [ "O(1)\u2013Sc(1)\u2013O(1i)" ], [ "2.201(2)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013O(1)", "2.252(2)", "Sc(1)\u2013O(4)", "2.201(2)" ], [ "Sc(1)\u2013O(3)", "2.268(1)", "Sc(1)\u2013O(6)", "2.105(2)" ], [ "", "", "", "" ], [ "C\u2013O", "1.417(3)\u20131.444(3)", "C\u2013C", "1.492(3)\u20131.505(4)" ], [ "O(1)\u2013Sc(1)\u2013O(1i)", "56.98(7)", "O(3)\u2013Sc(1)\u2013O(4)", "57.58(5)" ], [ "O(6)\u2013Sc(1)\u2013O(6i)", "153.64(9)", "", "" ] ] }, { "caption": "Table 6 Selected bond lengths (\u00c5) and angles (\u00b0) for [Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4", "heading": 0, "tde_table": [ [ "2.366(2)", [ "Sc(1)\u2013O(2)" ], [ "2.261(2)" ] ], [ "Sc(1)\u2013O(7)", [ "Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013O(6)" ] ], [ "2.050(2)", [ "Sc(1)\u2013O(2)" ], [ "2.101(2)" ] ], [ "2.128(2)", [ "Sc(1)\u2013O(4)" ], [ "2.261(2)" ] ], [ "Sc(1)\u2013O(7i)", [ "Sc(1)\u2013O(4)" ], [ "Sc(1)\u2013O(6)" ] ], [ "2.064(2)", [ "Sc(1)\u2013O(4)" ], [ "2.101(2)" ] ], [ "2.186(2)", [ "Sc(1)\u2013O(5)" ], [ "2.261(2)" ] ], [ "Sc(1)\u22efSc(1i)", [ "Sc(1)\u2013O(5)" ], [ "Sc(1)\u2013O(6)" ] ], [ "3.296(1)", [ "Sc(1)\u2013O(5)" ], [ "2.101(2)" ] ], [ "1.511(4)", [ "C(1)\u2013C(2)" ], [ "2.261(2)" ] ], [ "C(3)\u2013C(4)", [ "C(1)\u2013C(2)" ], [ "Sc(1)\u2013O(6)" ] ], [ "1.488(4)", [ "C(1)\u2013C(2)" ], [ "2.101(2)" ] ], [ "1.431(3)\u20131.435(3)", [ "C\u2013O" ], [ "2.261(2)" ] ], [ "NoValue", [ "C\u2013O" ], [ "Sc(1)\u2013O(6)" ] ], [ "NoValue", [ "C\u2013O" ], [ "2.101(2)" ] ], [ "55.23(6)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.261(2)" ] ], [ "O(7)\u2013Sc(1)\u2013O(7i)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "Sc(1)\u2013O(6)" ] ], [ "73.54(7)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.101(2)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013O(1)", "2.261(2)", "Sc(1)\u2013O(6)", "2.101(2)" ], [ "Sc(1)\u2013O(2)", "2.366(2)", "Sc(1)\u2013O(7)", "2.050(2)" ], [ "Sc(1)\u2013O(4)", "2.128(2)", "Sc(1)\u2013O(7i)", "2.064(2)" ], [ "Sc(1)\u2013O(5)", "2.186(2)", "Sc(1)\u22efSc(1i)", "3.296(1)" ], [ "", "", "", "" ], [ "C(1)\u2013C(2)", "1.511(4)", "C(3)\u2013C(4)", "1.488(4)" ], [ "C\u2013O", "1.431(3)\u20131.435(3)", "", "" ], [ "", "", "", "" ], [ "O(1)\u2013Sc(1)\u2013O(2)", "55.23(6)", "O(7)\u2013Sc(1)\u2013O(7i)", "73.54(7)" ], [ "Sc(1)\u2013O(7)\u2013Sc(1i)", "106.46(7)", "", "" ] ] }, { "caption": "Table 7 Selected bond lengths (\u00c5) and angles (\u00b0) for [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3", "heading": 0, "tde_table": [ [ "2.345(2)", [ "Sc(1)\u2013O(2)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(10)", [ "Sc(1)\u2013O(2)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.033(2)", [ "Sc(1)\u2013O(2)" ], [ "2.089(2)" ] ], [ "2.298(3)", [ "Sc(1)\u2013O(4)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(11)", [ "Sc(1)\u2013O(4)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.155(3)", [ "Sc(1)\u2013O(4)" ], [ "2.089(2)" ] ], [ "2.337(2)", [ "Sc(1)\u2013O(5)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(12)", [ "Sc(1)\u2013O(5)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.174(2)", [ "Sc(1)\u2013O(5)" ], [ "2.089(2)" ] ], [ "2.170(2)", [ "Sc(1)\u2013O(7)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(13)", [ "Sc(1)\u2013O(7)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.352(2)", [ "Sc(1)\u2013O(7)" ], [ "2.089(2)" ] ], [ "2.153(3)", [ "Sc(1)\u2013O(8)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(14)", [ "Sc(1)\u2013O(8)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.291(2)", [ "Sc(1)\u2013O(8)" ], [ "2.089(2)" ] ], [ "2.039(2)", [ "Sc(1)\u2013O(9)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(16)", [ "Sc(1)\u2013O(9)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.341(2)", [ "Sc(1)\u2013O(9)" ], [ "2.089(2)" ] ], [ "2.087(2)", [ "Sc(1)\u2013O(10)" ], [ "2.346(2)" ] ], [ "Sc(2)\u2013O(17)", [ "Sc(1)\u2013O(10)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.355(2)", [ "Sc(1)\u2013O(10)" ], [ "2.089(2)" ] ], [ "3.324(1)", [ "Sc(1)\u22efSc(2)" ], [ "2.346(2)" ] ], [ "NoValue", [ "Sc(1)\u22efSc(2)" ], [ "Sc(2)\u2013O(9)" ] ], [ "NoValue", [ "Sc(1)\u22efSc(2)" ], [ "2.089(2)" ] ], [ "2.465(3)", [ "Na(1)\u2013O(19)" ], [ "2.346(2)" ] ], [ "Na(1)\u2013O(23)", [ "Na(1)\u2013O(19)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.499(3)", [ "Na(1)\u2013O(19)" ], [ "2.089(2)" ] ], [ "2.490(3)", [ "Na(1)\u2013O(20)" ], [ "2.346(2)" ] ], [ "Na(1)\u2013O(24)", [ "Na(1)\u2013O(20)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.449(3)", [ "Na(1)\u2013O(20)" ], [ "2.089(2)" ] ], [ "2.503(3)", [ "Na(1)\u2013O(21)" ], [ "2.346(2)" ] ], [ "Na(1)\u2013O(25)", [ "Na(1)\u2013O(21)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.449(3)", [ "Na(1)\u2013O(21)" ], [ "2.089(2)" ] ], [ "2.431(3)", [ "Na(1)\u2013O(22)" ], [ "2.346(2)" ] ], [ "Na(1)\u2013O(26)", [ "Na(1)\u2013O(22)" ], [ "Sc(2)\u2013O(9)" ] ], [ "2.475(3)", [ "Na(1)\u2013O(22)" ], [ "2.089(2)" ] ], [ "1.416(4)\u20131.436(4)", [ "C\u2013O" ], [ "2.346(2)" ] ], [ "C\u2013C", [ "C\u2013O" ], [ "Sc(2)\u2013O(9)" ] ], [ "1.502(5)\u20131.518(5)", [ "C\u2013O" ], [ "2.089(2)" ] ], [ "54.38(9)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.346(2)" ] ], [ "O(13)\u2013Sc(2)\u2013O(14)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "Sc(2)\u2013O(9)" ] ], [ "54.89(9)", [ "O(1)\u2013Sc(1)\u2013O(2)" ], [ "2.089(2)" ] ], [ "55.02(9)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.346(2)" ] ], [ "O(16)\u2013Sc(2)\u2013O(17)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "Sc(2)\u2013O(9)" ] ], [ "54.28(9)", [ "O(4)\u2013Sc(1)\u2013O(5)" ], [ "2.089(2)" ] ], [ "72.52(9)", [ "O(9)\u2013Sc(1)\u2013O(10)" ], [ "2.346(2)" ] ], [ "O(9)\u2013Sc(2)\u2013O(10)", [ "O(9)\u2013Sc(1)\u2013O(10)" ], [ "Sc(2)\u2013O(9)" ] ], [ "72.61(9)", [ "O(9)\u2013Sc(1)\u2013O(10)" ], [ "2.089(2)" ] ], [ "107.3(1)", [ "Sc(1)\u2013O(9)\u2013Sc(2)" ], [ "2.346(2)" ] ], [ "Sc(1)\u2013O(10)\u2013Sc(2)", [ "Sc(1)\u2013O(9)\u2013Sc(2)" ], [ "Sc(2)\u2013O(9)" ] ], [ "107.6(1)", [ "Sc(1)\u2013O(9)\u2013Sc(2)" ], [ "2.089(2)" ] ] ], "tde_raw_table": [ [ "Sc(1)\u2013O(1)", "2.346(2)", "Sc(2)\u2013O(9)", "2.089(2)" ], [ "Sc(1)\u2013O(2)", "2.345(2)", "Sc(2)\u2013O(10)", "2.033(2)" ], [ "Sc(1)\u2013O(4)", "2.298(3)", "Sc(2)\u2013O(11)", "2.155(3)" ], [ "Sc(1)\u2013O(5)", "2.337(2)", "Sc(2)\u2013O(12)", "2.174(2)" ], [ "Sc(1)\u2013O(7)", "2.170(2)", "Sc(2)\u2013O(13)", "2.352(2)" ], [ "Sc(1)\u2013O(8)", "2.153(3)", "Sc(2)\u2013O(14)", "2.291(2)" ], [ "Sc(1)\u2013O(9)", "2.039(2)", "Sc(2)\u2013O(16)", "2.341(2)" ], [ "Sc(1)\u2013O(10)", "2.087(2)", "Sc(2)\u2013O(17)", "2.355(2)" ], [ "", "", "", "" ], [ "Sc(1)\u22efSc(2)", "3.324(1)", "", "" ], [ "", "", "", "" ], [ "Na(1)\u2013O(19)", "2.465(3)", "Na(1)\u2013O(23)", "2.499(3)" ], [ "Na(1)\u2013O(20)", "2.490(3)", "Na(1)\u2013O(24)", "2.449(3)" ], [ "Na(1)\u2013O(21)", "2.503(3)", "Na(1)\u2013O(25)", "2.449(3)" ], [ "Na(1)\u2013O(22)", "2.431(3)", "Na(1)\u2013O(26)", "2.475(3)" ], [ "", "", "", "" ], [ "C\u2013O", "1.416(4)\u20131.436(4)", "C\u2013C", "1.502(5)\u20131.518(5)" ], [ "", "", "", "" ], [ "O(1)\u2013Sc(1)\u2013O(2)", "54.38(9)", "O(13)\u2013Sc(2)\u2013O(14)", "54.89(9)" ], [ "O(4)\u2013Sc(1)\u2013O(5)", "55.02(9)", "O(16)\u2013Sc(2)\u2013O(17)", "54.28(9)" ], [ "O(9)\u2013Sc(1)\u2013O(10)", "72.52(9)", "O(9)\u2013Sc(2)\u2013O(10)", "72.61(9)" ], [ "Sc(1)\u2013O(9)\u2013Sc(2)", "107.3(1)", "Sc(1)\u2013O(10)\u2013Sc(2)", "107.6(1)" ] ] } ], "figures": [ { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f1.gif" ], "caption": "The structure of the cation in [ScCl(MeCN)(15-crown-5)][SbCl6]2\u00b7MeCN showing the atom labelling scheme. Displacement ellipsoids are drawn at the 40% probability level and the H atoms are omitted for clarity." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f2.gif" ], "caption": "The structure of the cation involving Sc(1) in [ScCl2(18-crown-6][FeCl4] showing the atom labelling scheme. The Sc(2) species is similar, differing in the conformation at C(7) and O(4). Displacement ellipsoids are drawn at the 50% probability level and the H atoms are omitted for clarity." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f3.gif" ], "caption": "The structure of [ScCl3(H2O)3]\u00b718-crown-6 (a) shows the Sc(1) group with the atom labelling scheme and the 2-fold symmetry lying along O(4), Sc(1) and Cl(2). Displacement ellipsoids are drawn at the 50% probability level; (b) view down the a direction showing the chain of O\u2013H\u22efO bonds between the Sc groups and the crown parallel to the c direction. The H-bonding is indicated by single lines and the H atoms are omitted for clarity." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f4.gif" ], "caption": "The structure of [Sc(NO3)2(H2O)4](NO3)\u00b715-crown-5 showing the O\u2013H\u22efO H-bonded chain between the Sc cation and the crown (H-bonds as dotted lines) lying parallel to the b direction. A partial atom labelling scheme is shown with O(10)\u2013O(13) being coordinated water molecules. O(17A)\n(not labelled) is in a disordered part of the crown and is not involved in H-bonding. H atoms are omitted for clarity." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f5.gif" ], "caption": "The structure of [Sc(NO3)3(H2O)2]\u00b7(12-crown-4)2\n(a) shows the Sc(1) group with the atom labelling scheme and the 2-fold symmetry in the c direction passing through Sc(1), N(1) and O(2). Displacement ellipsoids are drawn at the 50% probability level; (b) view down the c direction showing the O\u2013H\u22efO bonds (thin lines) between O(6i) of the Sc group and the crown. (Symmetry operation: i = 1/2+x, 1/2\u2212y, \u2212z)." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f6.gif" ], "caption": "The structure of [Sc2(NO3)2(H2O)6(OH)2](NO3)2\u00b712-crown-4 (a) shows the centrosymmetric cation with the atom labelling scheme. Displacement ellipsoids are drawn at the 50% probability level; (b) shows part of the 2-dimensional sheet formed by the O\u2013H\u22efO H-bonding (indicated by dotted lines)." }, { "links": [ "http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f7.gif" ], "caption": "The structure of [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)\u00b7(H2O)3 showing the scandium dimer with the atom labelling scheme. 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"[Sc(NO3)3(H2O)3]\u00b718-crown-6", "12-crown-4", "18-crown-6", "Na+", "[Sc(NO3)2(H2O)4](NO3)\u00b7(C10H20O5)", "thioether", "ethanol", "ScCl3(H2O)3", "O\u2013Sc\u2013O", "MeCN", "ethanol", "1H", "ScCl3(thf)3", "CD2Cl2", "H", "MeCN", "1H", "[ScCl3(H2O)3]2\u00b712-crown-4", "[ScCl2(15-crown-5)]+", "scandium", "crown" ], "issue": "5", "pages": "", "title": "Primary and secondary coordination of crown ethers to scandium(III). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3\u00b76H2O and Sc(NO3)3\u00b75H2O with crown ethers", "volume": "0", "authors": [ "Michael D. Brown", "William Levason", "David C. Murray", "Michael C. Popham", "Gillian Reid", "Michael Webster", "Michael D. Brown", "William Levason", "David C. Murray", "Michael C. Popham", "Gillian Reid", "Michael Webster" ], "journal": "Dalton Transactions", "pdf_url": "http://pubs.rsc.org/en/Content/ArticlePDF/2003/DT/B210458J", "html_url": "http://pubs.rsc.org/en/Content/ArticleLanding/2003/DT/B210458J", "lastpage": "865", "copyright": "", "firstpage": "857", "publisher": "Royal Society of Chemistry", "definitions": [ { "end": 19, "start": 16, "tokens": [ [ "monochromator", "NN" ], [ "(", "-LRB-" ], [ "Table", "NN" ] ], "specifier": "Table", "definition": "monochromator" }, { "end": 22, "start": 18, "tokens": [ [ "NMR", "NN" ], [ "resonance", "NN" ], [ "(", "-LRB-" ], [ "\u03b4", "NN" ] ], "specifier": "\u03b4", "definition": "NMR resonance" }, { "end": 48, "start": 45, "tokens": [ [ "[Sc(NO3)3(OPPh3)2]", "NN" ], [ "(", "-LRB-" ], [ "\u03b4", "NN" ] ], "specifier": "\u03b4", "definition": "[Sc(NO3)3(OPPh3)2]" }, { "end": 22, "start": 19, "tokens": [ [ "\u00b0", "NN" ], [ "(", "-LRB-" ], [ "Table", "NN" ] ], "specifier": "Table", "definition": "\u00b0" }, { "end": 25, "start": 21, "tokens": [ [ "-", "HYPH" ], [ "coordinate", "NN" ], [ "(", "-LRB-" ], [ "Table", "NN" ] ], "specifier": "Table", "definition": "- coordinate" } ], "published_date": "2003-02-24", "abbreviation_definitions": [ { "long_form": "18-crown-6", "abbreviation": "crown" }, { "long_form": "15-crown-5", "abbreviation": "crown" }, { "long_form": "0.11 ) 2868 unique reflections ( 1726 with", "abbreviation": "Rint" } ] } } ] }