#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013062.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_2013062_Fobs loop_ _publ_author_name 'Kiani, Salma' 'Staples, Richard J.' 'Packard, Alan B.' _publ_section_title ; A lariat-functionalized copper(II) diimine--dioxime complex ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m593 _journal_page_last m595 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.605 _cell_angle_gamma 90.000 _cell_length_a 21.7323 _cell_length_b 7.8564 _cell_length_c 26.0263 _exptl_crystal_F_000 2120.00 _reflns_d_resolution_high 0.7591 _[local]_cod_data_source_file fg1662IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' abp2t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.91 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 597.17 -0.70 2.13 o 2 0 0 139992.33 148395.17 1414.76 o 3 0 0 1518.94 1332.14 28.12 o 4 0 0 94.47 107.62 13.68 o 5 0 0 1329.12 1203.14 59.67 o 6 0 0 51351.73 51537.15 1589.59 o 7 0 0 193.73 228.26 37.42 o 8 0 0 61.82 81.23 20.89 o 9 0 0 5356.02 4474.18 92.90 o 10 0 0 30156.52 28436.90 225.57 o 11 0 0 2891.82 2991.44 76.41 o 12 0 0 6816.17 6017.29 109.16 o 13 0 0 140.98 223.75 33.49 o 14 0 0 1549.56 1395.98 108.87 o 15 0 0 196.98 227.50 38.44 o 16 0 0 9879.74 9554.48 199.42 o 17 0 0 551.30 347.00 48.84 o 18 0 0 240.48 147.56 42.62 o 19 0 0 65.64 130.85 59.67 o 20 0 0 431.07 365.86 75.89 o 21 0 0 2395.74 2339.10 143.41 o 22 0 0 972.95 969.87 110.44 o 23 0 0 230.99 112.01 69.09 o 24 0 0 26.98 62.29 69.61 o 25 0 0 106.98 187.90 84.79 o 26 0 0 1007.27 1282.87 138.70 o 27 0 0 55.78 80.08 87.93 o 1 1 0 33547.74 35025.66 789.60 o 2 1 0 261.19 196.07 6.70 o 3 1 0 66252.91 67684.98 462.31 o 4 1 0 2787.43 3621.60 63.16 o 5 1 0 309.31 391.87 24.45 o 6 1 0 1547.50 1308.03 34.68 o 7 1 0 13120.86 12454.76 155.92 o 8 1 0 71.28 92.65 14.90 o 9 1 0 24877.24 25057.67 295.04 o 10 1 0 348.74 288.84 22.12 o 11 1 0 8479.19 8771.24 130.65 o 12 1 0 4720.13 4714.30 76.01 o 13 1 0 3199.79 2522.66 55.57 o 14 1 0 4479.68 4125.56 70.98 o 15 1 0 2276.58 2249.87 66.25 o 16 1 0 2177.75 2249.71 70.45 o 17 1 0 1458.76 1440.43 62.27 o 18 1 0 1769.00 1940.16 70.46 o 19 1 0 957.76 1059.00 59.40 o 20 1 0 504.85 537.34 51.63 o 21 1 0 7.43 -5.70 32.28 o 22 1 0 215.27 296.69 57.33 o 23 1 0 490.98 459.38 65.50 o 24 1 0 826.91 718.82 112.53 o 25 1 0 21.71 71.97 54.77 o 26 1 0 56.34 -12.53 51.82 o 27 1 0 0.38 -40.30 79.03 o 0 2 0 91415.07 98677.29 2052.12 o 1 2 0 18971.08 20374.77 346.01 o 2 2 0 20914.63 22578.05 177.06 o 3 2 0 3154.12 2902.33 29.43 o 4 2 0 2902.58 2671.30 46.15 o 5 2 0 7.85 0.82 9.03 o 6 2 0 10976.86 10501.94 90.05 o 7 2 0 407.02 537.67 32.98 o 8 2 0 100.46 158.00 19.49 o 9 2 0 4923.42 4457.88 57.34 o 10 2 0 77.73 72.38 17.28 o 11 2 0 1307.30 1158.81 53.26 o 12 2 0 342.87 386.07 32.74 o 13 2 0 1064.86 1088.02 49.48 o 14 2 0 145.46 156.96 28.93 o 15 2 0 2363.05 2525.60 71.35 o 16 2 0 372.77 361.40 39.45 o 17 2 0 5658.17 5333.83 141.06 o 18 2 0 48.09 48.06 30.46 o 19 2 0 207.07 291.29 41.61 o 20 2 0 166.11 296.29 43.12 o 21 2 0 566.30 504.17 52.49 o 22 2 0 674.62 641.13 58.25 o 23 2 0 744.71 695.38 61.99 o 24 2 0 520.65 653.54 76.02 o 25 2 0 228.15 256.46 63.71 o 26 2 0 544.88 515.37 74.74 o 1 3 0 3065.14 3418.22 38.51 o 2 3 0 2153.39 2609.70 51.08 o 3 3 0 168.67 281.07 15.33 o 4 3 0 3826.38 3682.09 64.87 o 5 3 0 310.44 358.58 18.96 o 6 3 0 2453.64 1987.51 29.10 o 7 3 0 3494.91 3290.81 44.30 o 8 3 0 6.39 61.67 15.36 o 9 3 0 2312.59 2160.36 50.84 o 10 3 0 1832.51 1944.13 51.37 o 11 3 0 94.17 125.17 23.61 o 12 3 0 2923.52 3003.45 67.80 o 13 3 0 4312.83 4211.56 128.85 o 14 3 0 2477.85 2365.87 67.24 o 15 3 0 1560.12 1689.83 61.37 o 16 3 0 248.07 217.46 34.93 o 17 3 0 1384.20 1479.32 78.26 o 18 3 0 7.10 4.78 30.10 o 19 3 0 266.48 213.69 40.35 o 20 3 0 1130.40 1304.44 121.69 o 21 3 0 30.50 84.48 48.58 o 22 3 0 327.34 406.84 63.42 o 23 3 0 471.21 562.07 105.73 o 24 3 0 581.22 443.44 70.40 o 25 3 0 455.27 447.55 74.18 o 0 4 0 1977.91 1721.07 42.16 o 1 4 0 1271.92 1001.26 18.74 o 2 4 0 2818.80 2730.66 39.83 o 3 4 0 421.60 301.20 17.08 o 4 4 0 2224.90 2185.34 38.29 o 5 4 0 214.96 172.26 11.77 o 6 4 0 414.10 326.49 17.42 o 7 4 0 71.86 72.79 15.98 o 8 4 0 5322.06 4841.93 124.58 o 9 4 0 1770.94 1734.29 48.30 o 10 4 0 636.02 593.53 38.74 o 11 4 0 64.80 31.18 26.03 o 12 4 0 71.23 48.92 28.79 o 13 4 0 1631.01 1575.53 68.41 o 14 4 0 136.81 136.17 37.92 o 15 4 0 14.53 -3.40 33.48 o 16 4 0 448.66 471.17 52.68 o 17 4 0 41.16 51.07 38.73 o 18 4 0 120.24 108.71 46.06 o 19 4 0 12.18 35.88 39.70 o 20 4 0 3.03 -9.68 39.36 o 21 4 0 227.04 196.16 52.38 o 22 4 0 63.54 22.80 74.32 o 23 4 0 0.25 -34.72 47.28 o 24 4 0 0.41 8.24 50.54 o 25 4 0 66.48 65.43 90.03 o 1 5 0 338.81 312.80 14.55 o 2 5 0 81.00 77.14 12.86 o 3 5 0 1324.48 1361.79 31.13 o 4 5 0 1.02 5.32 18.30 o 5 5 0 3636.53 3754.95 75.10 o 6 5 0 134.26 172.62 17.66 o 7 5 0 596.57 459.63 29.99 o 8 5 0 1293.92 1247.24 39.01 o 9 5 0 1065.21 1032.30 38.55 o 10 5 0 490.24 430.32 32.58 o 11 5 0 3245.67 3236.68 69.71 o 12 5 0 339.81 379.76 41.11 o 13 5 0 124.87 79.86 32.57 o 14 5 0 3.43 -6.71 28.53 o 15 5 0 417.78 465.08 96.31 o 16 5 0 7.91 9.59 33.10 o 17 5 0 1431.50 1307.13 77.58 o 18 5 0 221.72 236.41 49.14 o 19 5 0 1141.42 1011.23 99.97 o 20 5 0 52.16 79.39 46.71 o 21 5 0 851.87 976.39 104.42 o 22 5 0 17.71 -29.32 53.39 o 23 5 0 145.15 173.35 57.32 o 0 6 0 37.87 7.27 12.28 o 1 6 0 450.00 438.52 19.10 o 2 6 0 841.43 849.33 26.92 o 3 6 0 152.18 180.63 23.45 o 4 6 0 1480.93 1390.79 48.29 o 5 6 0 52.14 18.80 23.95 o 6 6 0 1736.44 1479.81 57.26 o 7 6 0 1902.17 1742.62 56.35 o 8 6 0 2462.19 2441.78 70.94 o 9 6 0 2.34 -4.35 24.71 o 10 6 0 151.22 167.36 28.03 o 11 6 0 1257.60 1342.18 52.36 o 12 6 0 498.64 499.59 41.23 o 13 6 0 18.53 20.67 34.54 o 14 6 0 107.12 58.17 34.27 o 15 6 0 1.94 -19.70 43.97 o 16 6 0 66.23 49.04 41.35 o 17 6 0 885.63 1004.64 74.48 o 18 6 0 551.69 574.12 65.12 o 19 6 0 81.35 19.13 44.23 o 20 6 0 382.08 488.93 67.61 o 21 6 0 189.54 147.94 55.77 o 22 6 0 212.08 119.86 73.80 o 1 7 0 1416.37 1302.01 56.50 o 2 7 0 312.02 286.51 28.77 o 3 7 0 1170.57 1189.51 44.84 o 4 7 0 448.67 481.82 35.54 o 5 7 0 190.10 213.52 32.85 o 6 7 0 460.25 481.85 40.48 o 7 7 0 836.40 862.92 49.62 o 8 7 0 303.96 247.34 36.03 o 9 7 0 602.73 648.07 48.95 o 10 7 0 586.63 715.04 55.52 o 11 7 0 65.00 71.35 35.15 o 12 7 0 257.55 239.48 43.56 o 13 7 0 279.84 293.31 67.52 o 14 7 0 64.57 72.52 46.38 o 15 7 0 176.37 211.19 58.46 o 16 7 0 28.14 37.42 51.06 o 17 7 0 15.19 -0.92 70.92 o 18 7 0 113.71 45.61 56.96 o 0 8 0 1484.83 1449.08 91.87 o 1 8 0 41.92 41.46 31.46 o 2 8 0 1337.11 1381.09 55.78 o 3 8 0 127.21 174.19 39.13 o 4 8 0 918.42 1007.54 48.40 o 5 8 0 0.40 -11.32 24.57 o 6 8 0 1109.69 1114.03 51.77 o 7 8 0 0.66 -1.39 26.28 o 8 8 0 1483.86 1589.22 59.60 o 9 8 0 9.64 -21.42 30.93 o 10 8 0 1185.49 1233.15 71.70 o 11 8 0 165.54 154.85 46.06 o 12 8 0 515.50 624.04 62.12 o 13 8 0 133.37 170.89 58.33 o 14 8 0 766.88 919.29 106.51 o 15 8 0 52.77 25.81 52.98 o 1 9 0 674.62 783.68 69.41 o 2 9 0 248.00 292.26 55.83 o 3 9 0 419.07 437.03 59.61 o 4 9 0 0.12 6.25 35.90 o 5 9 0 449.22 612.77 57.63 o 6 9 0 5.49 7.79 39.31 o 7 9 0 529.99 610.99 47.78 o 8 9 0 4.46 -3.51 31.49 o 9 9 0 462.51 471.92 50.94 o 10 9 0 17.45 -4.13 42.33 o 11 9 0 241.16 248.89 51.43 o 12 9 0 120.81 134.52 72.23 o 4 10 0 7.68 140.80 97.88 o 5 10 0 7.49 -1.57 86.89 o -27 1 1 210.51 211.98 99.45 o -26 1 1 4.77 -15.22 52.68 o -25 1 1 466.94 472.83 69.60 o -24 1 1 3.50 39.97 48.10 o -23 1 1 10.17 -14.86 44.39 o -22 1 1 49.25 68.74 42.35 o -21 1 1 336.72 347.73 53.32 o -20 1 1 133.90 147.58 37.95 o -19 1 1 147.45 106.28 34.11 o -18 1 1 414.38 387.76 41.71 o -17 1 1 1956.35 2051.04 71.36 o -16 1 1 1255.50 1371.85 70.94 o -15 1 1 4529.73 4164.80 133.25 o -14 1 1 786.42 816.03 40.02 o -13 1 1 6.70 -9.26 17.70 o -12 1 1 59.61 76.05 19.24 o -11 1 1 7961.29 8144.87 84.62 o -10 1 1 3159.88 3394.28 65.50 o -9 1 1 4374.95 4031.07 62.86 o -8 1 1 994.06 978.15 37.44 o -7 1 1 12373.97 12909.42 198.54 o -6 1 1 2393.86 2152.20 34.75 o -5 1 1 32805.29 32041.54 156.11 o -4 1 1 5834.44 6460.64 48.41 o -3 1 1 9189.79 8763.97 154.15 o -2 1 1 407.77 587.11 15.29 o -1 1 1 16894.66 17665.15 237.10 o 0 1 1 691.73 758.29 15.38 o 1 1 1 99344.97 102230.29 1167.69 o 2 1 1 4114.17 4006.62 81.50 o 3 1 1 3455.51 3892.11 43.07 o 4 1 1 35.84 39.48 7.61 o 5 1 1 17922.68 18222.57 204.88 o 6 1 1 160.75 208.88 15.36 o 7 1 1 10161.51 9213.36 102.82 o 8 1 1 1045.25 1104.18 32.22 o 9 1 1 13734.26 14631.44 135.57 o 10 1 1 2504.70 2504.84 58.40 o 11 1 1 17096.20 15581.49 402.14 o 12 1 1 1226.46 1172.50 40.16 o 13 1 1 1127.80 1050.86 40.54 o 14 1 1 1003.30 1141.96 46.69 o 15 1 1 6860.16 6857.47 106.31 o 16 1 1 1391.63 1213.55 81.74 o 17 1 1 4769.61 4558.16 97.33 o 18 1 1 643.55 637.55 60.20 o 19 1 1 25.75 82.91 33.72 o 20 1 1 25.05 49.17 34.79 o 21 1 1 1734.79 1709.15 119.23 o 22 1 1 15.30 71.33 49.39 o 23 1 1 930.05 997.90 82.02 o 24 1 1 152.15 196.28 54.78 o 25 1 1 441.73 426.28 67.51 o 26 1 1 62.52 132.60 60.85 o 27 1 1 590.52 484.15 123.52 o -26 2 1 3.98 28.79 52.74 o -25 2 1 228.45 202.22 60.13 o -24 2 1 50.67 34.61 60.72 o -23 2 1 0.89 19.97 38.93 o -22 2 1 83.86 78.31 38.94 o -21 2 1 684.37 577.45 54.15 o -20 2 1 998.90 874.16 57.84 o -19 2 1 341.03 500.40 48.42 o -18 2 1 337.22 387.76 42.60 o -17 2 1 452.95 563.12 47.14 o -16 2 1 10.77 10.93 26.88 o -15 2 1 74.17 64.75 27.32 o -14 2 1 180.63 159.55 28.86 o -13 2 1 6477.46 6277.36 117.50 o -12 2 1 8070.07 7575.55 101.65 o -11 2 1 1315.36 1444.69 41.09 o -10 2 1 80.08 46.29 16.89 o -9 2 1 2901.99 2921.93 47.83 o -8 2 1 6399.75 6079.84 80.02 o -7 2 1 8668.63 8859.17 228.91 o -6 2 1 4156.92 4119.87 86.51 o -5 2 1 230.70 245.71 12.37 o -4 2 1 715.00 712.79 16.65 o -3 2 1 6203.69 6340.13 48.68 o -2 2 1 166391.02 175444.66 4781.82 o -1 2 1 33326.24 33539.94 293.89 o 0 2 1 842.28 950.81 19.36 o 1 2 1 22866.36 24080.14 194.90 o 2 2 1 51755.63 53216.78 496.40 o 3 2 1 10474.77 11406.39 206.36 o 4 2 1 19408.35 18549.05 264.26 o 5 2 1 920.39 820.31 24.19 o 6 2 1 82.04 107.19 11.74 o 7 2 1 118.44 119.90 12.75 o 8 2 1 19139.07 17153.58 306.33 o 9 2 1 146.04 233.51 20.03 o 10 2 1 13486.95 12000.01 139.16 o 11 2 1 2650.37 2791.94 52.35 o 12 2 1 2147.58 2068.90 63.81 o 13 2 1 181.73 198.39 35.29 o 14 2 1 13974.98 12888.55 143.71 o 15 2 1 11.57 1.10 24.93 o 16 2 1 2381.55 2194.38 70.45 o 17 2 1 513.84 538.08 47.27 o 18 2 1 2856.14 2792.35 83.26 o 19 2 1 271.07 284.82 41.88 o 20 2 1 3055.89 2819.86 88.65 o 21 2 1 5.97 50.24 36.31 o 22 2 1 543.58 530.02 55.44 o 23 2 1 107.50 79.78 40.42 o 24 2 1 1365.51 1321.25 90.45 o 25 2 1 0.64 22.80 49.55 o 26 2 1 421.12 354.65 72.31 o -25 3 1 245.96 188.32 61.82 o -24 3 1 6.35 -54.17 54.17 o -23 3 1 887.70 997.81 84.54 o -22 3 1 90.49 108.78 51.79 o -21 3 1 1039.49 1014.47 79.11 o -20 3 1 224.90 194.04 47.67 o -19 3 1 861.90 908.42 57.98 o -18 3 1 22.03 10.03 29.51 o -17 3 1 260.63 294.19 39.45 o -16 3 1 260.67 241.35 35.80 o -15 3 1 641.98 666.38 46.63 o -14 3 1 15.51 11.77 22.74 o -13 3 1 4701.26 3824.58 131.25 o -12 3 1 1089.76 1007.31 53.48 o -11 3 1 281.93 340.46 30.61 o -10 3 1 3877.26 3535.75 82.81 o -9 3 1 3818.02 3740.30 107.32 o -8 3 1 5489.73 5318.25 62.97 o -7 3 1 18728.57 17146.27 195.61 o -6 3 1 19667.11 20059.16 139.43 o -5 3 1 28.02 92.53 9.03 o -4 3 1 15440.17 14554.28 192.56 o -3 3 1 3079.38 4108.52 48.56 o -2 3 1 7545.90 8400.92 94.25 o -1 3 1 176.07 199.68 13.60 o 0 3 1 7890.20 7636.84 70.56 o 1 3 1 2077.40 2974.56 50.54 o 2 3 1 11649.51 10338.56 92.46 o 3 3 1 8981.58 9032.70 51.72 o 4 3 1 5173.21 5235.22 79.18 o 5 3 1 660.40 683.43 20.18 o 6 3 1 580.21 465.93 22.10 o 7 3 1 2711.78 2339.61 41.18 o 8 3 1 716.01 794.34 30.43 o 9 3 1 141.70 99.72 17.29 o 10 3 1 4264.02 4682.57 88.41 o 11 3 1 2104.71 1804.26 53.83 o 12 3 1 525.54 599.54 44.85 o 13 3 1 617.55 590.93 42.00 o 14 3 1 516.23 518.46 41.27 o 15 3 1 251.43 315.77 44.20 o 16 3 1 163.63 171.34 33.19 o 17 3 1 912.98 939.33 55.96 o 18 3 1 461.97 435.23 46.08 o 19 3 1 35.76 36.61 40.49 o 20 3 1 194.14 258.85 84.53 o 21 3 1 506.63 519.40 65.25 o 22 3 1 306.48 305.98 58.88 o 23 3 1 113.96 70.96 62.02 o 24 3 1 0.79 28.67 51.56 o 25 3 1 5.63 -1.68 54.74 o -25 4 1 96.27 100.49 92.64 o -24 4 1 1245.67 1216.44 93.64 o -23 4 1 146.43 148.65 52.18 o -22 4 1 1420.20 1365.71 91.58 o -21 4 1 30.25 24.82 44.01 o -20 4 1 1202.17 1348.01 84.27 o -19 4 1 822.04 757.63 70.18 o -18 4 1 3161.45 2769.34 353.30 o -17 4 1 163.86 47.41 37.72 o -16 4 1 6141.94 5996.90 351.73 o -15 4 1 315.88 321.22 49.72 o -14 4 1 4633.00 4555.86 339.69 o -13 4 1 6079.94 5862.82 166.70 o -12 4 1 3989.15 3625.85 126.66 o -11 4 1 896.26 820.55 49.87 o -10 4 1 10275.42 9284.76 153.95 o -9 4 1 3049.17 2614.54 71.92 o -8 4 1 15521.30 14912.93 250.44 o -7 4 1 1802.33 1839.74 39.43 o -6 4 1 10218.13 9582.50 105.62 o -5 4 1 4404.58 3876.06 42.64 o -4 4 1 238.49 177.92 20.99 o -3 4 1 10437.08 10185.77 122.11 o -2 4 1 516.07 615.91 33.57 o -1 4 1 9551.45 10241.64 75.49 o 0 4 1 7407.97 7120.10 67.68 o 1 4 1 8532.93 8388.46 49.55 o 2 4 1 2534.91 2535.03 56.82 o 3 4 1 14852.58 14184.14 173.61 o 4 4 1 231.46 238.59 13.29 o 5 4 1 347.08 516.96 30.16 o 6 4 1 321.66 270.94 16.16 o 7 4 1 27.05 17.15 14.20 o 8 4 1 696.63 682.87 40.18 o 9 4 1 30.79 41.83 18.68 o 10 4 1 1.61 -7.32 18.27 o 11 4 1 4.89 -25.12 25.12 o 12 4 1 254.59 280.67 37.53 o 13 4 1 409.03 514.34 48.01 o 14 4 1 134.72 135.16 35.59 o 15 4 1 308.12 282.13 44.34 o 16 4 1 183.98 174.73 41.25 o 17 4 1 66.62 53.08 36.47 o 18 4 1 15.07 1.47 35.58 o 19 4 1 208.49 263.23 51.55 o 20 4 1 17.25 -19.65 40.02 o 21 4 1 546.86 697.73 72.10 o 22 4 1 235.94 271.58 61.10 o 23 4 1 210.09 233.40 61.56 o 24 4 1 44.71 16.44 50.54 o 25 4 1 188.76 77.99 96.83 o -23 5 1 517.44 745.12 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