#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013860.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013860_Fobs loop_ _publ_author_name 'Socorro, Ingrid' 'Neels, Antonia' 'Stoeckli-Evans, Helen' _publ_section_title ; Ag^I^ and Cu^I^ binuclear macrocyclic complexes with 1-(3-pyridyl)ethanone oxime ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m13 _journal_page_last m15 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.339 _cell_angle_beta 114.526 _cell_angle_gamma 102.510 _cell_length_a 8.0762 _cell_length_b 8.0842 _cell_length_c 8.8083 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8150 _[local]_cod_data_source_file sk1683Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IS21B IPDS -120DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 255.26 260.13 5.46 o 3 0 0 2584.99 2752.11 78.11 o 4 0 0 1878.35 1933.32 20.47 o 5 0 0 2456.50 2502.78 16.04 o 6 0 0 45.62 44.22 1.73 o 7 0 0 475.71 478.57 17.87 o 8 0 0 158.24 160.06 10.25 o -8 1 0 1.52 1.46 2.03 o -7 1 0 619.33 614.76 11.13 o -6 1 0 733.01 747.21 39.19 o -5 1 0 1469.75 1410.87 29.38 o -4 1 0 2448.28 2493.88 17.20 o -3 1 0 790.33 899.62 16.36 o -2 1 0 2728.45 3020.87 36.15 o -1 1 0 1650.02 1674.02 25.90 o 2 1 0 1329.38 1444.76 57.18 o 3 1 0 7119.81 7625.56 70.30 o 4 1 0 380.25 361.62 5.78 o 5 1 0 851.59 799.20 14.93 o 6 1 0 1898.25 1920.83 74.40 o 7 1 0 97.10 93.91 3.66 o -8 2 0 137.66 144.77 8.15 o -7 2 0 316.23 321.21 12.39 o -6 2 0 1668.13 1712.88 34.15 o -5 2 0 0.05 7.10 2.11 o -4 2 0 3518.84 3665.92 25.77 o -1 2 0 140.06 121.49 2.18 o 0 2 0 169.60 174.32 3.09 o 1 2 0 2595.98 2569.60 84.94 o 2 2 0 1567.23 1596.17 46.16 o 3 2 0 0.92 13.20 5.94 o 4 2 0 1042.40 1064.96 24.05 o 5 2 0 153.93 142.53 2.50 o 6 2 0 870.25 887.84 9.92 o 7 2 0 631.14 634.64 11.92 o -8 3 0 576.09 585.81 48.92 o -7 3 0 0.77 3.23 1.97 o -6 3 0 812.03 830.05 44.62 o -5 3 0 1260.20 1320.69 10.36 o -4 3 0 381.28 403.40 4.20 o -2 3 0 846.27 909.68 14.15 o 0 3 0 5826.24 5834.71 62.21 o 1 3 0 2238.99 2330.96 64.32 o 2 3 0 1670.62 1580.17 60.51 o 3 3 0 509.62 546.46 8.25 o 4 3 0 547.81 531.80 13.08 o 5 3 0 623.83 626.09 28.11 o 6 3 0 173.54 170.93 4.02 o -8 4 0 548.98 560.75 18.81 o -7 4 0 1178.99 1208.67 44.15 o -6 4 0 88.71 86.89 2.44 o -5 4 0 3989.91 4280.69 65.76 o -4 4 0 70.32 67.41 1.43 o -3 4 0 727.51 789.34 6.15 o -2 4 0 2898.88 3175.19 52.72 o -1 4 0 973.72 1030.83 9.49 o 0 4 0 3370.60 3644.97 122.18 o 1 4 0 603.05 588.33 16.25 o 2 4 0 1138.04 1216.78 52.94 o 3 4 0 1348.90 1315.01 14.30 o 4 4 0 59.18 67.69 2.34 o 5 4 0 574.28 572.60 11.16 o 6 4 0 161.58 157.83 12.87 o -8 5 0 39.97 40.24 3.00 o -7 5 0 1740.82 1716.67 79.40 o -6 5 0 1184.40 1216.30 10.39 o -5 5 0 1569.34 1669.64 11.53 o -4 5 0 5805.32 6773.52 70.71 o -3 5 0 58.09 61.24 2.48 o -2 5 0 3574.09 3876.52 107.27 o -1 5 0 64.89 55.88 2.13 o 0 5 0 1014.19 984.32 31.08 o 1 5 0 2022.65 1956.05 74.29 o 2 5 0 4.74 8.20 2.59 o 3 5 0 881.02 892.16 20.30 o 4 5 0 46.28 55.60 3.51 o 5 5 0 134.02 141.34 4.59 o -8 6 0 610.76 594.99 8.88 o -7 6 0 166.20 158.94 2.27 o -6 6 0 1065.29 1105.96 8.17 o -5 6 0 186.55 179.21 2.58 o -4 6 0 2358.64 2462.04 49.87 o -3 6 0 2255.59 2412.78 45.96 o -2 6 0 35.33 37.94 1.34 o -1 6 0 2901.30 2945.39 93.89 o 0 6 0 133.87 120.90 2.28 o 1 6 0 1568.43 1549.17 12.13 o 2 6 0 1598.26 1625.93 34.78 o 3 6 0 11.17 14.22 2.45 o 4 6 0 776.27 780.97 18.55 o -8 7 0 699.65 715.60 6.74 o -7 7 0 195.62 196.26 2.57 o -6 7 0 489.10 497.86 9.21 o -5 7 0 392.88 397.75 10.35 o -4 7 0 2.58 5.30 2.07 o -3 7 0 1012.89 1039.04 42.09 o -2 7 0 777.30 777.15 27.41 o -1 7 0 210.35 208.29 6.84 o 0 7 0 1147.76 1191.28 31.38 o 1 7 0 20.81 23.58 2.64 o 2 7 0 1217.29 1239.45 58.49 o 3 7 0 699.48 709.18 27.35 o -7 8 0 809.49 761.83 43.05 o -6 8 0 2.55 2.91 1.88 o -5 8 0 836.75 839.16 11.19 o -4 8 0 428.65 417.93 10.31 o -3 8 0 480.33 486.91 12.04 o -2 8 0 684.58 668.15 10.59 o -1 8 0 61.51 57.02 3.95 o 0 8 0 404.08 404.49 4.76 o 1 8 0 93.76 89.25 2.33 o -5 9 0 328.60 317.05 23.16 o -4 9 0 814.31 751.62 9.01 o -3 9 0 15.31 15.91 2.00 o -2 9 0 814.85 818.80 12.06 o -1 9 0 320.14 317.34 10.31 o 0 -9 1 229.03 229.11 3.85 o 1 -9 1 190.69 183.24 13.06 o 2 -9 1 534.20 553.82 14.80 o 3 -9 1 3.03 1.39 2.39 o 4 -9 1 910.67 863.02 20.41 o 5 -9 1 190.47 172.14 3.40 o -2 -8 1 198.25 210.84 3.61 o -1 -8 1 0.43 2.67 2.72 o 0 -8 1 872.14 870.53 33.45 o 1 -8 1 398.60 401.10 11.17 o 2 -8 1 517.87 521.01 6.32 o 3 -8 1 1112.12 1074.11 34.86 o 4 -8 1 121.00 117.21 2.66 o 5 -8 1 1191.80 1140.77 24.46 o 6 -8 1 202.56 179.81 8.72 o 7 -8 1 758.14 707.69 25.58 o -3 -7 1 130.93 135.69 3.34 o -2 -7 1 66.49 66.29 3.13 o -1 -7 1 49.78 52.22 4.14 o 0 -7 1 183.57 182.61 6.68 o 1 -7 1 1037.01 1005.84 34.20 o 2 -7 1 16.74 20.30 1.36 o 3 -7 1 700.06 696.51 13.74 o 4 -7 1 367.10 351.98 4.52 o 5 -7 1 746.39 733.51 11.23 o 6 -7 1 1008.39 987.56 11.01 o 7 -7 1 17.32 18.03 1.55 o -5 -6 1 4.38 5.44 3.26 o -4 -6 1 510.74 495.08 9.11 o -3 -6 1 490.07 492.85 14.17 o -2 -6 1 569.81 544.87 17.05 o -1 -6 1 1718.75 1706.42 61.16 o 0 -6 1 255.35 259.74 3.43 o 1 -6 1 2128.46 2183.67 77.48 o 2 -6 1 219.16 230.27 4.54 o 3 -6 1 948.16 990.67 18.93 o 4 -6 1 757.40 769.82 7.86 o 5 -6 1 834.93 821.58 7.86 o 6 -6 1 599.42 611.12 7.34 o 7 -6 1 229.90 235.77 10.50 o 8 -6 1 57.82 49.99 2.34 o -5 -5 1 195.77 206.28 8.01 o -4 -5 1 3.87 5.37 2.06 o -3 -5 1 1842.60 1777.36 52.08 o -2 -5 1 342.47 348.16 12.22 o -1 -5 1 3361.70 3377.66 63.71 o 0 -5 1 1457.50 1457.75 35.17 o 1 -5 1 718.83 752.72 22.04 o 3 -5 1 0.60 7.35 4.10 o 4 -5 1 1364.00 1420.94 29.76 o 5 -5 1 626.61 639.43 6.33 o 6 -5 1 946.15 966.20 8.80 o 7 -5 1 1097.21 1082.61 10.04 o 8 -5 1 0.51 1.14 2.56 o -6 -4 1 5.44 6.75 2.05 o -5 -4 1 665.07 675.79 39.41 o -4 -4 1 145.93 150.89 2.51 o -3 -4 1 903.21 864.98 19.49 o -2 -4 1 899.92 857.89 26.63 o 0 -4 1 3799.67 3883.56 43.78 o 1 -4 1 719.17 720.58 37.34 o 3 -4 1 1863.44 2025.35 15.08 o 4 -4 1 205.60 209.26 11.93 o 5 -4 1 3026.26 3169.83 47.22 o 6 -4 1 339.70 353.20 9.88 o 7 -4 1 852.27 845.07 32.60 o 8 -4 1 1287.84 1259.60 42.09 o -7 -3 1 177.71 175.47 10.02 o -6 -3 1 709.39 693.73 36.94 o -5 -3 1 68.27 61.27 2.03 o -4 -3 1 1834.12 1823.54 52.81 o -3 -3 1 16.91 20.75 1.65 o -2 -3 1 1829.08 1742.28 59.64 o -1 -3 1 3448.12 3446.17 79.45 o 1 -3 1 1572.51 1723.14 17.54 o 2 -3 1 187.12 207.08 3.02 o 4 -3 1 396.99 365.60 4.01 o 5 -3 1 846.57 851.66 9.59 o 6 -3 1 1095.88 1060.18 10.55 o 7 -3 1 10.21 9.80 2.02 o 8 -3 1 942.75 925.37 35.38 o -7 -2 1 134.81 137.00 8.53 o -6 -2 1 506.21 520.91 21.57 o -5 -2 1 190.81 192.37 3.90 o -4 -2 1 493.03 491.17 4.29 o -3 -2 1 2666.30 2735.48 100.96 o -2 -2 1 1255.42 1420.69 34.93 o 0 -2 1 34.00 56.56 22.31 o 1 -2 1 818.63 836.20 12.32 o 3 -2 1 965.67 990.22 17.04 o 4 -2 1 1559.34 1527.60 34.09 o 5 -2 1 209.29 212.46 9.46 o 6 -2 1 1472.95 1502.67 52.18 o 7 -2 1 332.10 323.02 10.15 o 8 -2 1 147.95 148.55 3.40 o -8 -1 1 415.63 405.73 4.48 o -7 -1 1 98.76 110.22 5.56 o -6 -1 1 1330.12 1338.65 31.41 o -5 -1 1 1036.61 979.17 7.43 o -4 -1 1 228.59 211.63 12.56 o -3 -1 1 3343.83 3336.87 71.45 o -2 -1 1 1894.82 2042.86 25.60 o 2 -1 1 602.54 546.68 8.50 o 3 -1 1 850.95 806.53 6.85 o 4 -1 1 113.18 97.69 12.71 o 5 -1 1 1818.18 1809.96 41.26 o 6 -1 1 22.98 26.35 3.33 o 7 -1 1 912.12 921.98 60.73 o 8 -1 1 113.06 120.04 9.29 o -8 0 1 113.06 108.20 2.81 o -7 0 1 1258.02 1235.75 27.30 o -6 0 1 34.13 40.22 1.92 o -5 0 1 4296.04 4340.42 31.77 o -4 0 1 1060.36 931.39 28.12 o -3 0 1 2363.12 2418.93 19.24 o -2 0 1 927.13 925.95 33.29 o -1 0 1 61.33 64.45 5.02 o 1 0 1 61.41 72.51 4.20 o 2 0 1 2341.06 2425.56 72.50 o 3 0 1 3609.89 3604.67 68.75 o 4 0 1 585.87 608.42 11.61 o 5 0 1 932.18 887.31 38.10 o 6 0 1 57.03 59.71 2.25 o 7 0 1 414.26 415.44 18.93 o -9 1 1 533.46 530.08 17.71 o -8 1 1 17.08 31.53 11.01 o -7 1 1 515.69 509.52 13.63 o -6 1 1 828.15 830.78 9.37 o -5 1 1 734.91 753.45 6.15 o -4 1 1 3809.13 3967.19 28.71 o -3 1 1 1150.53 1144.92 22.69 o 0 1 1 23.85 30.65 1.90 o 2 1 1 706.57 685.78 22.63 o 3 1 1 6436.14 6993.92 177.67 o 4 1 1 945.10 919.22 44.70 o 5 1 1 946.01 964.76 38.80 o 6 1 1 608.43 638.50 32.73 o 7 1 1 175.33 175.86 3.47 o -9 2 1 171.02 185.46 10.26 o -8 2 1 521.75 528.05 17.91 o -7 2 1 0.16 2.96 1.64 o -6 2 1 1492.41 1428.13 37.72 o -5 2 1 483.12 475.72 4.26 o -4 2 1 986.36 947.95 18.93 o -2 2 1 768.74 792.72 10.28 o 0 2 1 1232.25 1256.95 40.25 o 1 2 1 3807.25 4021.21 207.31 o 2 2 1 1813.84 1798.18 43.43 o 3 2 1 19.70 21.70 2.07 o 4 2 1 2374.14 2386.01 112.37 o 5 2 1 437.30 431.21 21.29 o 6 2 1 602.29 615.58 8.12 o -9 3 1 13.96 14.71 2.40 o -8 3 1 662.71 697.91 23.84 o -7 3 1 199.11 199.19 18.33 o -6 3 1 771.12 742.36 18.14 o -5 3 1 1875.54 1881.46 25.49 o -4 3 1 1.44 4.90 1.17 o -3 3 1 489.16 460.81 3.84 o -2 3 1 2051.21 2112.58 29.64 o -1 3 1 1240.67 1155.61 17.62 o 0 3 1 3407.50 3450.73 158.28 o 1 3 1 84.22 84.77 8.00 o 2 3 1 1767.91 1704.60 49.58 o 3 3 1 159.04 146.20 7.14 o 4 3 1 346.02 349.80 16.34 o 5 3 1 721.74 697.16 26.21 o 6 3 1 5.36 2.26 3.13 o -9 4 1 381.56 399.43 26.84 o -8 4 1 293.48 303.45 15.38 o -7 4 1 460.96 489.13 9.84 o -6 4 1 77.30 91.74 6.94 o -5 4 1 2415.98 2459.77 32.70 o -4 4 1 765.73 800.77 5.84 o -3 4 1 324.88 277.20 5.95 o -2 4 1 1092.34 1002.72 12.32 o -1 4 1 120.57 107.85 2.04 o 0 4 1 1065.97 1008.61 40.18 o 1 4 1 1802.52 1755.73 34.06 o 2 4 1 275.08 277.95 7.84 o 3 4 1 1050.13 1018.21 51.82 o 4 4 1 16.93 18.28 4.45 o 5 4 1 236.27 253.75 4.01 o -9 5 1 648.46 695.68 28.61 o -8 5 1 195.26 206.75 6.33 o -7 5 1 210.34 214.11 5.09 o -6 5 1 520.47 556.38 4.37 o -5 5 1 147.99 169.36 2.02 o -4 5 1 3809.68 4209.80 126.93 o -3 5 1 212.24 211.80 3.03 o -2 5 1 1855.47 1875.54 22.05 o -1 5 1 1092.55 1126.39 12.66 o 0 5 1 1010.11 996.34 54.56 o 1 5 1 1175.45 1182.59 42.74 o 2 5 1 77.87 76.91 5.97 o 3 5 1 652.88 670.36 31.64 o 4 5 1 177.46 187.42 3.12 o -8 6 1 928.42 926.68 19.82 o -7 6 1 27.27 32.21 1.47 o -6 6 1 799.64 845.09 13.50 o -5 6 1 355.53 381.08 7.55 o -4 6 1 541.78 551.81 11.02 o -3 6 1 2685.28 2919.97 23.26 o -2 6 1 0.80 1.66 1.30 o -1 6 1 2179.48 2108.47 74.73 o 0 6 1 25.76 26.70 1.63 o 1 6 1 1224.43 1252.61 67.10 o 2 6 1 293.03 309.13 18.14 o 3 6 1 107.39 109.33 6.07 o -8 7 1 648.87 660.09 5.86 o -7 7 1 620.72 622.78 6.48 o -6 7 1 388.99 381.14 4.36 o -5 7 1 1054.77 1092.77 27.38 o -4 7 1 1.26 8.49 2.53 o -3 7 1 1680.71 1769.26 33.56 o -2 7 1 432.44 444.28 7.53 o -1 7 1 41.02 40.81 1.93 o 0 7 1 976.26 963.07 22.90 o 1 7 1 3.75 4.69 1.92 o 2 7 1 341.53 350.52 18.78 o -7 8 1 424.98 410.65 8.25 o -6 8 1 232.96 240.94 6.38 o -5 8 1 571.79 580.23 17.25 o -4 8 1 563.14 585.49 17.10 o -3 8 1 173.43 170.71 3.16 o -2 8 1 869.29 934.12 14.21 o -1 8 1 77.17 83.72 2.69 o 0 8 1 328.75 357.55 11.42 o -5 9 1 6.00 4.40 1.98 o -4 9 1 262.19 261.57 12.24 o -3 9 1 305.62 325.69 11.19 o -2 9 1 270.44 283.57 9.39 o -1 -9 2 733.08 762.01 9.66 o 0 -9 2 768.79 742.95 8.89 o 1 -9 2 94.20 92.40 2.31 o 2 -9 2 844.19 842.21 11.99 o 3 -9 2 137.70 132.70 3.57 o 4 -9 2 568.37 553.91 9.56 o 5 -9 2 510.27 544.43 11.50 o -3 -8 2 71.46 74.82 2.92 o -2 -8 2 560.27 580.17 14.86 o -1 -8 2 12.81 15.76 2.10 o 0 -8 2 1575.52 1596.23 53.88 o 1 -8 2 902.85 857.64 15.50 o 2 -8 2 793.67 780.42 15.26 o 3 -8 2 841.22 796.73 10.13 o 4 -8 2 49.22 47.86 2.11 o 5 -8 2 1220.22 1232.73 31.06 o 6 -8 2 365.66 366.85 11.28 o -4 -7 2 948.18 969.59 12.32 o -3 -7 2 67.28 74.31 4.16 o -2 -7 2 403.35 402.27 10.80 o -1 -7 2 378.40 397.85 19.63 o 0 -7 2 109.29 107.72 2.58 o 1 -7 2 1662.82 1640.86 69.75 o 2 -7 2 661.02 641.70 14.41 o 3 -7 2 257.37 247.66 3.96 o 4 -7 2 1517.67 1449.35 27.21 o 5 -7 2 304.58 303.66 4.57 o 6 -7 2 1149.80 1166.74 15.91 o 7 -7 2 195.31 191.64 3.25 o -5 -6 2 3.60 2.80 2.34 o -4 -6 2 384.32 383.58 8.65 o -3 -6 2 862.27 849.50 51.42 o -2 -6 2 81.89 76.53 2.12 o -1 -6 2 1135.88 1031.86 34.57 o 0 -6 2 17.03 19.64 1.94 o 1 -6 2 588.72 586.47 22.10 o 2 -6 2 2158.32 2260.23 157.78 o 3 -6 2 85.63 81.78 2.45 o 4 -6 2 903.23 894.61 9.62 o 5 -6 2 428.89 439.48 10.12 o 6 -6 2 366.48 363.29 4.71 o 7 -6 2 861.89 864.18 32.60 o -6 -5 2 273.90 263.76 3.33 o -5 -5 2 618.43 628.75 36.35 o -4 -5 2 9.20 13.13 2.63 o -3 -5 2 1078.62 1043.94 17.13 o -2 -5 2 892.20 878.01 30.21 o -1 -5 2 441.86 406.80 10.80 o 0 -5 2 1982.01 1888.33 63.75 o 1 -5 2 54.38 62.66 1.71 o 3 -5 2 132.26 137.18 3.00 o 4 -5 2 365.85 360.95 6.12 o 5 -5 2 1484.79 1486.10 13.58 o 6 -5 2 205.60 197.77 3.41 o 7 -5 2 549.29 530.22 22.46 o -7 -4 2 654.81 654.52 22.32 o -6 -4 2 47.02 49.91 3.92 o -5 -4 2 1848.23 1869.45 99.23 o -4 -4 2 1064.77 1079.97 56.13 o -3 -4 2 920.07 936.81 24.38 o -2 -4 2 2310.78 2311.67 57.69 o -1 -4 2 617.41 564.27 58.63 o 2 -4 2 885.45 970.63 21.15 o 3 -4 2 3407.48 3545.38 184.82 o 4 -4 2 5.34 6.62 1.59 o 5 -4 2 1698.46 1721.11 14.72 o 6 -4 2 157.91 168.50 5.13 o 7 -4 2 284.96 275.28 5.69 o 8 -4 2 508.07 500.27 12.13 o -7 -3 2 303.28 299.39 5.18 o -6 -3 2 483.51 489.81 37.60 o -5 -3 2 27.05 25.55 1.64 o -4 -3 2 3341.47 3433.72 47.05 o -3 -3 2 609.96 635.72 8.31 o -2 -3 2 2428.11 2507.39 28.61 o 3 -3 2 3506.62 3560.10 28.23 o 4 -3 2 1320.37 1373.32 23.50 o 5 -3 2 79.57 74.36 1.94 o 6 -3 2 1204.54 1238.53 13.87 o 7 -3 2 47.80 49.52 3.16 o 8 -3 2 288.21 280.21 5.64 o -8 -2 2 583.39 576.01 12.10 o -7 -2 2 19.69 23.26 2.54 o -6 -2 2 650.09 634.25 12.11 o -5 -2 2 178.44 170.48 5.48 o -4 -2 2 232.72 205.03 3.95 o -3 -2 2 3742.19 3887.15 25.49 o -2 -2 2 1519.69 1707.29 56.85 o -1 -2 2 1727.04 1823.68 20.53 o 3 -2 2 40.88 70.94 23.26 o 4 -2 2 2412.59 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