#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013861.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_2013861_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 111.884 _cell_angle_beta 101.375 _cell_angle_gamma 106.572 _cell_length_a 7.5120 _cell_length_b 8.0147 _cell_length_c 8.8865 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8156 _[local]_cod_data_source_file sk1683IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' IS28 IPDS1 -120DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.28 _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 4 0 0 1210.55 1141.85 11.08 o 5 0 0 2893.71 2752.30 64.77 o 6 0 0 4478.93 4516.88 26.96 o 7 0 0 111.08 116.64 19.13 o -8 1 0 1053.76 1015.30 16.16 o -7 1 0 417.03 429.88 11.96 o -6 1 0 3859.49 3833.48 51.82 o -5 1 0 3820.83 3811.63 103.14 o -4 1 0 1441.37 1412.76 74.77 o 2 1 0 2063.08 1835.96 21.43 o 3 1 0 11567.05 9966.32 75.74 o 4 1 0 1749.61 1595.53 26.41 o 5 1 0 1231.74 1181.34 20.80 o -8 2 0 836.23 889.77 21.43 o -7 2 0 205.24 226.90 5.96 o -6 2 0 4583.18 4292.06 92.18 o -5 2 0 1866.83 1758.33 108.12 o -4 2 0 270.75 244.96 7.97 o -2 2 0 4620.45 4652.94 194.92 o -1 2 0 1005.60 1025.00 48.33 o 1 2 0 4633.33 4741.38 67.27 o 2 2 0 1685.65 1595.82 22.92 o 3 2 0 5538.69 5550.33 75.24 o 4 2 0 290.50 330.47 28.40 o -9 3 0 865.56 815.16 11.96 o -8 3 0 2039.17 2149.93 12.20 o -7 3 0 234.39 229.77 10.46 o -6 3 0 3710.06 3872.55 69.26 o -5 3 0 2367.51 2167.52 66.77 o -4 3 0 1369.06 1337.09 87.69 o -3 3 0 4602.55 4330.84 79.18 o -2 3 0 1423.22 1394.85 24.59 o -1 3 0 433.06 357.34 13.95 o 0 3 0 3038.51 2999.67 17.94 o 1 3 0 1284.52 1327.56 14.95 o 2 3 0 76.24 82.05 5.71 o 3 3 0 808.12 753.42 21.43 o 4 3 0 1306.65 1185.23 23.42 o -9 4 0 803.10 830.11 12.95 o -8 4 0 633.92 687.88 21.43 o -7 4 0 17.78 19.34 3.11 o -6 4 0 1269.07 1188.32 8.47 o -5 4 0 741.05 748.48 27.90 o -4 4 0 34.97 44.89 2.88 o -3 4 0 1428.71 1422.00 51.22 o -2 4 0 1470.03 1403.25 16.71 o -1 4 0 7.54 16.82 2.82 o 0 4 0 557.86 560.84 10.96 o 1 4 0 282.15 253.57 4.78 o 2 4 0 493.37 515.15 16.94 o 3 4 0 357.83 342.50 8.47 o 4 4 0 293.84 273.76 15.67 o -8 5 0 610.41 587.59 24.42 o -7 5 0 295.39 272.49 16.94 o -6 5 0 886.89 859.44 10.96 o -5 5 0 1328.31 1290.72 7.97 o -4 5 0 159.35 164.28 5.60 o -3 5 0 57.66 59.46 2.30 o -2 5 0 226.06 247.50 3.45 o -1 5 0 195.75 202.82 11.96 o 0 5 0 16.62 16.31 3.83 o 1 5 0 280.05 259.49 6.23 o 2 5 0 196.13 210.65 7.37 o 3 5 0 305.96 293.92 23.97 o 4 5 0 203.65 200.91 14.00 o -8 6 0 218.91 204.20 4.54 o -7 6 0 337.77 327.65 16.44 o -6 6 0 211.24 204.47 20.43 o -5 6 0 354.34 347.82 9.17 o -4 6 0 2112.69 1953.38 47.40 o -3 6 0 7.01 15.55 2.90 o -2 6 0 279.54 276.73 5.47 o -1 6 0 1486.34 1453.50 32.54 o 0 6 0 236.21 257.66 6.92 o 1 6 0 311.58 352.85 13.41 o 2 6 0 969.22 986.67 48.83 o 3 6 0 221.94 216.26 17.61 o -8 7 0 66.45 61.78 6.98 o -7 7 0 630.52 625.91 23.92 o -6 7 0 813.35 818.64 19.93 o -5 7 0 104.47 107.32 3.45 o -4 7 0 1661.96 1718.96 17.63 o -3 7 0 1161.60 1127.74 36.01 o -2 7 0 219.01 224.39 4.60 o -1 7 0 1484.15 1469.34 50.39 o 0 7 0 1201.33 1123.60 51.09 o 1 7 0 103.97 107.16 5.76 o 2 7 0 1628.89 1698.25 86.63 o -7 8 0 1027.27 1032.41 9.97 o -6 8 0 950.67 942.53 15.45 o -5 8 0 3.81 6.21 5.96 o -4 8 0 1531.11 1538.08 25.26 o -3 8 0 2004.25 1943.94 30.00 o -2 8 0 48.18 51.28 4.35 o -1 8 0 2139.46 2135.98 60.03 o 0 8 0 859.52 851.12 23.98 o -4 9 0 1716.49 1713.48 29.49 o -3 9 0 1216.87 1171.61 20.27 o 1 -9 1 208.97 202.81 7.48 o 2 -9 1 634.65 625.66 6.41 o 3 -9 1 1402.61 1340.67 7.08 o 4 -9 1 228.88 241.63 4.96 o 5 -9 1 797.68 784.62 19.58 o -1 -8 1 302.78 283.33 7.91 o 0 -8 1 1809.58 1717.59 33.72 o 1 -8 1 537.39 488.08 5.18 o 2 -8 1 625.17 624.47 8.30 o 3 -8 1 3739.54 3736.38 114.71 o 4 -8 1 433.95 455.28 12.01 o 5 -8 1 1505.50 1473.77 59.21 o 6 -8 1 2278.82 2310.89 38.27 o 7 -8 1 153.73 156.22 6.98 o -3 -7 1 1379.62 1447.53 86.77 o -2 -7 1 548.79 550.29 51.82 o -1 -7 1 1063.29 1014.72 8.79 o 0 -7 1 4481.13 4324.68 205.29 o 1 -7 1 78.51 75.80 6.48 o 2 -7 1 1914.88 1977.19 45.84 o 3 -7 1 1898.23 1868.87 6.90 o 4 -7 1 715.00 734.24 22.13 o 5 -7 1 1040.09 1029.62 44.68 o 6 -7 1 2682.35 2643.72 43.20 o 7 -7 1 215.44 194.26 12.46 o 8 -7 1 764.14 721.44 80.72 o -4 -6 1 290.41 263.71 13.95 o -3 -6 1 3163.57 3198.24 217.74 o -2 -6 1 793.91 765.79 60.29 o -1 -6 1 1435.83 1407.34 22.42 o 0 -6 1 4560.61 4390.36 194.82 o 1 -6 1 1661.89 1673.72 9.16 o 2 -6 1 2563.95 2581.93 53.31 o 3 -6 1 7346.91 7407.41 226.21 o 4 -6 1 66.02 67.07 3.80 o 5 -6 1 1477.04 1459.88 43.91 o 6 -6 1 2568.55 2479.40 88.09 o 7 -6 1 113.44 124.11 5.51 o 8 -6 1 604.29 574.60 37.37 o -5 -5 1 854.52 795.96 24.42 o -4 -5 1 194.23 198.39 7.75 o -3 -5 1 3889.03 3933.07 175.39 o -2 -5 1 1603.24 1570.95 87.20 o -1 -5 1 1441.64 1364.66 10.05 o 0 -5 1 6090.36 5971.69 176.39 o 1 -5 1 1404.19 1416.45 33.38 o 2 -5 1 2552.80 2643.61 56.30 o 3 -5 1 3992.03 4021.95 60.29 o 4 -5 1 491.21 476.04 11.91 o 5 -5 1 853.07 800.19 19.97 o 6 -5 1 1420.50 1476.74 44.84 o 7 -5 1 469.76 470.15 38.37 o 8 -5 1 187.95 198.15 6.45 o -6 -4 1 1157.87 1057.85 39.82 o -5 -4 1 451.20 399.61 8.37 o -4 -4 1 203.75 215.93 21.43 o -3 -4 1 1844.55 1800.15 70.26 o -2 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1732.86 1689.39 10.91 o 3 -2 1 884.08 871.58 10.95 o 4 -2 1 2124.14 2298.53 40.86 o 5 -2 1 2661.87 2442.29 130.55 o 6 -2 1 18.86 27.82 5.98 o 7 -2 1 665.65 683.90 20.43 o 8 -2 1 563.79 580.08 14.95 o -7 -1 1 115.97 122.04 10.25 o -6 -1 1 34.30 32.13 5.50 o -5 -1 1 489.48 454.07 7.37 o -4 -1 1 1242.07 1288.89 19.43 o -3 -1 1 81.14 113.85 4.78 o -2 -1 1 36.09 49.47 3.32 o -1 -1 1 1564.26 1556.11 14.43 o 0 -1 1 3734.71 3148.90 167.42 o 1 -1 1 148.75 156.95 7.90 o 3 -1 1 2037.82 1916.26 14.33 o 4 -1 1 709.26 659.56 8.62 o 5 -1 1 3296.15 3413.04 162.43 o 6 -1 1 874.63 915.37 15.07 o -8 0 1 245.88 225.74 19.43 o -7 0 1 811.70 783.48 19.43 o -6 0 1 332.98 331.80 8.21 o -5 0 1 376.58 417.76 7.97 o -4 0 1 2658.54 2517.80 213.76 o -3 0 1 2284.94 2204.36 11.27 o -2 0 1 1869.11 2008.91 28.40 o -1 0 1 3832.55 3813.73 26.91 o 1 0 1 292.78 294.21 12.16 o -8 1 1 6.05 9.97 6.34 o -7 1 1 3124.76 3315.44 17.94 o -6 1 1 1736.64 1775.43 16.53 o -5 1 1 345.98 365.03 3.80 o -4 1 1 7723.18 8394.84 44.35 o -3 1 1 5862.72 6010.08 22.92 o -2 1 1 2316.22 2269.20 49.83 o 0 1 1 4264.17 4599.00 27.90 o 1 1 1 1834.07 1792.54 30.39 o -9 2 1 982.97 1044.32 11.21 o -8 2 1 65.41 69.27 4.36 o -7 2 1 1995.64 1978.13 28.40 o -6 2 1 3740.58 3587.82 167.31 o -5 2 1 12.14 15.36 2.16 o -4 2 1 10090.73 10232.10 424.52 o -3 2 1 7406.15 7665.19 60.87 o -2 2 1 680.34 711.13 12.83 o 1 2 1 643.61 612.91 20.90 o 2 2 1 10275.89 10617.05 64.77 o 3 2 1 4867.51 4707.62 45.84 o -9 3 1 1227.59 1241.07 64.28 o -8 3 1 141.93 140.84 5.98 o -7 3 1 4014.65 4129.55 180.37 o -6 3 1 5639.29 5671.54 155.46 o -5 3 1 303.62 323.86 13.45 o -4 3 1 9044.68 9225.76 232.19 o -3 3 1 8506.94 9028.19 73.74 o -2 3 1 368.01 372.94 4.38 o 0 3 1 3553.24 3455.60 48.94 o 1 3 1 1216.33 1161.88 41.83 o 2 3 1 5606.48 5595.48 365.23 o 3 3 1 1281.45 1180.49 41.36 o -9 4 1 1356.55 1383.78 57.30 o -8 4 1 5.57 7.59 4.23 o -7 4 1 1700.52 1661.35 117.09 o -6 4 1 4003.21 3972.45 11.46 o -5 4 1 71.99 78.73 2.82 o -4 4 1 5703.05 5774.14 36.87 o -3 4 1 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282.13 11.96 o -4 7 1 186.44 190.84 4.23 o -3 7 1 425.34 443.65 15.45 o -2 7 1 89.39 95.20 4.10 o -1 7 1 20.23 29.15 5.23 o 0 7 1 103.50 98.95 3.62 o 1 7 1 131.22 136.72 10.46 o -6 8 1 125.16 120.30 5.71 o -5 8 1 61.89 57.24 4.98 o -4 8 1 109.37 108.64 7.47 o -3 8 1 2.84 2.99 6.34 o -2 8 1 400.55 380.77 5.98 o -1 8 1 597.97 611.73 29.90 o 0 -9 2 206.84 198.31 9.97 o 1 -9 2 311.29 305.51 7.66 o 2 -9 2 12.51 6.89 4.38 o 3 -9 2 1.23 5.21 4.64 o 4 -9 2 223.57 230.98 8.74 o 5 -9 2 334.72 330.27 10.24 o -2 -8 2 115.86 120.16 9.49 o -1 -8 2 461.38 462.50 12.95 o 0 -8 2 369.42 347.63 14.45 o 1 -8 2 560.83 509.26 6.34 o 2 -8 2 1596.92 1573.49 23.42 o 3 -8 2 122.44 133.84 7.47 o 4 -8 2 715.67 719.49 31.01 o 5 -8 2 1205.51 1240.95 32.82 o 6 -8 2 293.48 307.16 17.20 o 7 -8 2 822.91 841.30 20.02 o -3 -7 2 442.30 440.39 25.41 o -2 -7 2 157.34 143.46 10.46 o -1 -7 2 1636.66 1588.91 49.33 o 0 -7 2 1106.26 1053.71 25.91 o 1 -7 2 288.78 278.68 6.48 o 2 -7 2 5010.13 4946.93 186.85 o 3 -7 2 546.56 552.36 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471.21 18.93 o -4 -4 2 2497.55 2492.98 67.27 o -3 -4 2 3173.29 3201.23 16.28 o -2 -4 2 498.25 508.33 8.79 o -1 -4 2 7436.65 7555.57 339.82 o 0 -4 2 4409.69 4367.79 42.85 o 1 -4 2 860.55 879.84 8.79 o 2 -4 2 6048.21 5868.99 189.84 o 3 -4 2 5241.52 5309.58 153.47 o 4 -4 2 263.88 236.61 13.45 o 5 -4 2 6347.52 6405.18 26.18 o 6 -4 2 2224.88 2273.48 14.95 o 7 -4 2 1030.28 1009.00 41.36 o 8 -4 2 1497.86 1524.36 15.45 o -7 -3 2 1501.24 1405.84 50.82 o -6 -3 2 1730.98 1759.90 14.85 o -5 -3 2 1.21 4.73 6.14 o -4 -3 2 7404.22 7239.74 274.54 o -3 -3 2 3139.19 2907.31 86.70 o -2 -3 2 926.42 865.10 22.92 o -1 -3 2 10023.55 9684.54 407.58 o 0 -3 2 5803.81 5243.55 20.78 o 1 -3 2 2187.53 2227.75 13.39 o 2 -3 2 10268.57 9933.46 272.05 o 3 -3 2 1353.95 1242.85 51.82 o 4 -3 2 478.58 411.29 6.28 o 5 -3 2 3068.33 3040.33 14.78 o 6 -3 2 524.13 501.10 34.38 o 7 -3 2 1.45 9.76 6.03 o 8 -3 2 969.56 950.08 53.81 o -7 -2 2 1147.15 1046.40 37.87 o -6 -2 2 2681.03 2633.93 65.27 o -5 -2 2 15.85 32.37 9.97 o -4 -2 2 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