#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201325.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_2201325_Fobs loop_ _publ_author_name 'Bohle, D. Scott' 'Stasko, Daniel' _publ_section_title ; [N-(2-Oxidophenyl)salicylaldiminato-\k^3^N,O,O'](2,2':6',2''-terpyridine-\k^3^N)copper(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m340 _journal_page_last m341 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.868 _cell_angle_gamma 90.000 _cell_length_a 17.1319 _cell_length_b 13.9177 _cell_length_c 9.7935 _exptl_crystal_F_000 1044.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file cf6181Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.51 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 56209.88 54721.98 519.38 o 4 0 0 3165.14 3263.68 118.85 o 6 0 0 9937.56 9997.86 424.30 o 8 0 0 1773.69 1830.33 77.25 o 10 0 0 6710.12 6426.34 265.04 o 12 0 0 5929.19 5836.84 224.63 o 14 0 0 1519.93 1532.01 86.76 o 16 0 0 9.99 137.87 60.61 o 18 0 0 88.96 147.38 71.31 o 1 1 0 6465.02 6317.75 83.62 o 3 1 0 4221.06 3987.94 92.40 o 5 1 0 2585.29 2763.46 74.44 o 7 1 0 164.17 203.18 24.78 o 9 1 0 629.04 667.36 36.98 o 11 1 0 15.80 74.51 38.63 o 13 1 0 205.76 186.41 41.08 o 15 1 0 76.33 108.97 43.13 o 17 1 0 17.76 -50.26 50.26 o 19 1 0 276.61 158.07 55.47 o 0 2 0 2462.39 2405.57 77.25 o 2 2 0 1560.27 1618.77 49.92 o 4 2 0 2644.54 2658.73 90.33 o 6 2 0 1489.57 1520.12 64.18 o 8 2 0 3163.79 3201.88 99.84 o 10 2 0 4873.39 4723.19 192.54 o 12 2 0 2132.14 2230.86 89.14 o 14 2 0 927.83 1004.30 76.07 o 16 2 0 189.77 149.75 62.99 o 18 2 0 17.94 66.56 62.99 o 1 3 0 4490.72 4415.75 194.32 o 3 3 0 425.47 389.84 34.47 o 5 3 0 322.00 303.07 35.66 o 7 3 0 45.05 23.77 35.66 o 9 3 0 5698.33 5864.17 222.25 o 11 3 0 2851.08 3025.98 96.27 o 13 3 0 240.13 287.62 60.61 o 15 3 0 268.14 260.29 67.75 o 17 3 0 9.64 -5.94 70.12 o 19 3 0 33.80 47.54 70.12 o 0 4 0 9125.00 9818.39 387.46 o 2 4 0 2003.69 1762.58 76.07 o 4 4 0 1111.15 1325.20 54.67 o 6 4 0 1648.91 1712.66 59.43 o 8 4 0 2920.00 2669.42 109.34 o 10 4 0 186.56 183.03 53.48 o 12 4 0 347.26 373.20 66.56 o 14 4 0 581.77 583.56 72.50 o 16 4 0 3.53 -16.64 62.99 o 18 4 0 45.88 62.99 72.50 o 1 5 0 7277.41 7208.33 171.83 o 3 5 0 6721.38 6308.68 229.38 o 5 5 0 6057.60 6175.57 231.76 o 7 5 0 339.53 213.93 47.54 o 9 5 0 89.43 72.50 45.16 o 11 5 0 1232.27 1262.21 77.25 o 13 5 0 1005.66 1038.77 80.82 o 15 5 0 751.39 685.78 78.44 o 17 5 0 265.60 236.52 71.31 o 0 6 0 1859.82 1920.65 71.31 o 2 6 0 901.74 922.29 49.92 o 4 6 0 3819.84 3754.54 136.68 o 6 6 0 736.94 745.20 55.86 o 8 6 0 73.33 -26.15 47.54 o 10 6 0 168.13 108.16 57.05 o 12 6 0 269.70 221.07 62.99 o 14 6 0 138.38 136.68 61.80 o 16 6 0 319.05 287.62 76.07 o 18 6 0 56.43 33.28 72.50 o 1 7 0 15874.56 16968.88 466.69 o 3 7 0 3245.88 3086.59 118.85 o 5 7 0 3604.93 3515.65 87.95 o 7 7 0 1555.32 1517.74 73.69 o 9 7 0 2064.61 2066.84 90.33 o 11 7 0 2093.83 2070.41 98.65 o 13 7 0 872.45 1050.65 84.39 o 15 7 0 439.26 539.59 80.82 o 17 7 0 64.83 33.28 73.69 o 0 8 0 1072.63 1087.50 62.99 o 2 8 0 38.79 71.31 41.60 o 4 8 0 138.45 180.66 49.92 o 6 8 0 31.04 21.39 48.73 o 8 8 0 215.01 225.82 61.80 o 10 8 0 781.69 891.39 79.63 o 12 8 0 137.28 91.52 61.80 o 14 8 0 8.09 2.38 61.80 o 16 8 0 68.93 49.92 74.88 o 1 9 0 2413.23 2493.07 63.81 o 3 9 0 5524.21 5672.82 224.63 o 5 9 0 3189.01 3052.13 123.61 o 7 9 0 1438.11 1389.38 83.20 o 9 9 0 752.53 935.37 76.07 o 11 9 0 64.44 -5.94 71.31 o 13 9 0 395.64 435.00 74.88 o 15 9 0 509.14 488.48 85.57 o 0 10 0 4265.43 4505.69 172.34 o 2 10 0 182.61 154.51 57.05 o 4 10 0 7.42 52.30 54.67 o 6 10 0 175.66 85.57 62.99 o 8 10 0 2.25 83.20 58.24 o 10 10 0 188.57 178.28 68.93 o 12 10 0 32.31 110.53 67.75 o 14 10 0 1.87 79.63 71.31 o 1 11 0 1576.38 1685.96 64.19 o 3 11 0 292.54 250.78 62.99 o 5 11 0 748.56 751.15 74.88 o 7 11 0 2050.24 2022.87 101.02 o 9 11 0 127.33 84.39 62.99 o 11 11 0 295.90 335.16 73.69 o 13 11 0 1243.16 1291.92 103.40 o 0 12 0 770.23 890.20 80.82 o 2 12 0 409.67 528.89 70.12 o 4 12 0 493.12 500.37 73.69 o 6 12 0 1097.90 1107.70 87.95 o 8 12 0 446.77 537.21 83.20 o 10 12 0 191.53 235.33 76.07 o 12 12 0 605.81 804.63 90.33 o 1 13 0 1401.25 1286.19 65.13 o 3 13 0 10.37 109.34 85.57 o 5 13 0 36.01 -54.67 58.24 o 7 13 0 5.61 74.88 66.56 o 9 13 0 3.90 41.60 112.91 o 11 13 0 105.87 76.07 77.25 o 0 14 0 1242.55 1200.41 99.84 o 2 14 0 2367.26 2325.94 118.85 o 4 14 0 1796.66 1806.56 109.34 o 6 14 0 689.50 546.72 98.65 o 8 14 0 902.46 969.83 96.27 o 10 14 0 580.57 696.47 104.59 o 1 15 0 5.98 15.72 74.28 o 3 15 0 52.02 29.71 72.50 o 5 15 0 39.79 -48.73 84.39 o 7 15 0 3.55 148.57 111.72 o 0 16 0 669.48 489.67 92.70 o 2 16 0 396.20 309.02 83.20 o 4 16 0 180.03 225.82 89.14 o -19 1 1 2.90 52.63 52.77 o -17 1 1 178.89 168.14 75.47 o -15 1 1 132.77 130.88 42.38 o -13 1 1 2030.17 2008.84 141.43 o -11 1 1 9503.27 9778.86 437.97 o -9 1 1 6323.26 6486.41 177.23 o -7 1 1 1727.38 1602.65 43.91 o -5 1 1 1629.98 1889.04 41.00 o -3 1 1 15664.95 14256.54 393.40 o -1 1 1 28063.52 27989.99 238.45 o 1 1 1 33487.19 34870.61 266.57 o 3 1 1 46302.47 45114.51 571.68 o 5 1 1 318.87 291.40 25.62 o 7 1 1 5679.86 5802.55 149.35 o 9 1 1 3449.02 3718.69 132.52 o 11 1 1 1306.28 1345.83 52.52 o 13 1 1 2422.62 2462.22 75.59 o 15 1 1 274.26 250.34 47.48 o 17 1 1 250.24 227.68 49.58 o 19 1 1 130.61 149.16 57.15 o -20 2 1 48.67 -22.58 68.93 o -18 2 1 24.43 47.54 66.56 o -16 2 1 61.98 91.52 61.80 o -14 2 1 468.22 445.70 65.37 o -12 2 1 1940.66 2051.39 89.14 o -10 2 1 23.54 38.03 43.98 o -8 2 1 457.88 524.14 45.16 o -6 2 1 275.41 299.51 36.84 o -4 2 1 2894.28 2930.90 90.33 o -2 2 1 41757.05 39769.17 590.70 o 0 2 1 7934.87 7503.53 247.81 o 2 2 1 26457.15 27018.70 530.08 o 4 2 1 234.46 223.44 35.66 o 6 2 1 1609.71 1644.92 55.86 o 8 2 1 3807.52 4094.46 146.19 o 10 2 1 773.86 853.36 64.18 o 12 2 1 77.82 91.52 55.86 o 14 2 1 154.06 263.85 65.37 o 16 2 1 19.80 -52.30 58.24 o 18 2 1 436.03 307.83 76.07 o -19 3 1 271.57 272.17 79.63 o -17 3 1 350.39 351.80 71.31 o -15 3 1 154.62 125.98 58.24 o -13 3 1 51.50 -17.83 51.11 o -11 3 1 298.31 317.34 53.48 o -9 3 1 2284.29 2222.54 91.52 o -7 3 1 4432.92 4263.23 162.83 o -5 3 1 2812.08 2664.67 98.65 o -3 3 1 104.53 38.03 29.71 o -1 3 1 8278.95 8011.59 234.03 o 1 3 1 4935.90 4923.55 115.29 o 3 3 1 2259.66 2153.60 77.25 o 5 3 1 3364.79 3247.05 131.93 o 7 3 1 258.81 331.60 43.98 o 9 3 1 114.25 47.54 45.16 o 11 3 1 1568.56 1661.56 84.39 o 13 3 1 487.76 469.47 66.56 o 15 3 1 163.42 112.91 66.56 o 17 3 1 1.50 8.32 61.80 o 19 3 1 16.40 66.56 71.31 o -18 4 1 7.56 43.98 62.99 o -16 4 1 75.40 26.15 64.18 o -14 4 1 329.70 373.20 68.93 o -12 4 1 849.25 932.99 74.88 o -10 4 1 1170.44 1310.94 71.31 o -8 4 1 888.26 875.94 54.67 o -6 4 1 231.09 209.18 38.03 o -4 4 1 1036.85 900.90 46.35 o -2 4 1 7033.42 6954.05 225.82 o 0 4 1 7951.88 7477.13 201.59 o 2 4 1 5190.15 4950.20 197.29 o 4 4 1 2025.11 1854.10 66.56 o 6 4 1 686.15 710.74 49.92 o 8 4 1 354.14 243.65 48.73 o 10 4 1 61.03 51.11 51.11 o 12 4 1 565.31 584.75 71.31 o 14 4 1 386.16 325.66 68.93 o 16 4 1 85.02 129.55 68.93 o 18 4 1 68.94 96.27 70.12 o -19 5 1 66.25 -14.26 68.93 o -17 5 1 170.04 158.07 66.56 o -15 5 1 404.49 366.07 72.50 o -13 5 1 300.26 322.09 64.18 o -11 5 1 729.39 742.83 66.56 o -9 5 1 3283.46 3330.24 141.43 o -7 5 1 2294.65 2339.01 98.65 o -5 5 1 388.67 339.92 41.60 o -3 5 1 3360.30 3527.54 133.11 o -1 5 1 6033.81 6177.16 165.41 o 1 5 1 3158.99 3201.05 84.08 o 3 5 1 7296.02 7828.80 257.91 o 5 5 1 4937.98 5164.13 217.50 o 7 5 1 98.79 77.25 43.98 o 9 5 1 307.10 333.97 54.67 o 11 5 1 1377.04 1394.14 84.39 o 13 5 1 427.34 386.27 67.75 o 15 5 1 173.62 147.38 66.56 o 17 5 1 141.61 84.39 66.56 o -18 6 1 72.71 134.30 73.69 o -16 6 1 498.27 616.84 79.63 o -14 6 1 1885.74 1636.60 93.89 o -12 6 1 998.94 979.34 79.63 o -10 6 1 3578.70 3592.91 141.43 o -8 6 1 4399.79 4566.31 175.90 o -6 6 1 165.11 91.52 41.60 o -4 6 1 7546.99 7711.14 282.87 o -2 6 1 38982.76 42045.20 931.80 o 0 6 1 12024.76 12540.04 389.85 o 2 6 1 6234.80 5689.46 198.48 o 4 6 1 12013.00 11767.57 388.65 o 6 6 1 6961.97 7239.29 263.85 o 8 6 1 777.73 740.45 62.99 o 10 6 1 681.26 763.03 71.31 o 12 6 1 1484.36 1614.01 96.27 o 14 6 1 460.94 488.48 71.31 o 16 6 1 337.25 372.01 78.44 o 18 6 1 660.29 383.89 89.14 o -17 7 1 0.05 -19.02 66.56 o -15 7 1 471.53 578.81 78.44 o -13 7 1 118.52 158.07 59.43 o -11 7 1 34.85 149.75 58.24 o -9 7 1 116.44 164.02 54.67 o -7 7 1 364.28 369.63 53.48 o -5 7 1 635.85 684.59 54.67 o -3 7 1 58.48 79.63 39.22 o -1 7 1 689.88 793.98 37.82 o 1 7 1 12.64 11.49 52.30 o 3 7 1 141.38 140.25 43.98 o 5 7 1 928.58 967.46 61.80 o 7 7 1 829.60 860.49 64.18 o 9 7 1 433.48 417.17 62.99 o 11 7 1 63.86 124.79 62.99 o 13 7 1 164.04 127.17 61.80 o 15 7 1 5.02 -2.38 59.43 o 17 7 1 11.44 0.00 71.31 o -16 8 1 61.74 124.79 66.56 o -14 8 1 538.15 565.74 85.57 o -12 8 1 2886.68 2961.80 134.30 o -10 8 1 1758.60 1883.81 93.89 o -8 8 1 3527.38 3418.19 106.97 o -6 8 1 3286.86 3291.02 160.45 o -4 8 1 136.17 103.40 52.30 o -2 8 1 2448.55 2051.39 76.07 o 0 8 1 3251.83 3122.32 75.89 o 2 8 1 6782.09 6371.67 240.08 o 4 8 1 7260.45 6992.08 270.98 o 6 8 1 2742.32 2791.84 122.42 o 8 8 1 2740.73 2554.14 99.84 o 10 8 1 1805.58 1951.56 133.11 o 12 8 1 1140.12 1102.95 90.33 o 14 8 1 541.54 492.05 80.82 o 16 8 1 132.59 125.98 67.75 o -15 9 1 25.43 59.43 61.80 o -13 9 1 898.89 812.95 84.39 o -11 9 1 1272.21 1484.47 92.70 o -7 9 1 321.69 363.69 61.80 o -3 9 1 93.96 104.59 52.30 o -1 9 1 106.98 144.79 60.02 o 1 9 1 214.17 156.26 35.71 o 3 9 1 587.97 620.41 64.18 o 5 9 1 14.49 -35.66 53.48 o 7 9 1 2307.93 2258.19 137.87 o 9 9 1 1965.35 2153.60 103.40 o 11 9 1 65.54 143.81 62.99 o 13 9 1 175.57 158.07 106.97 o 15 9 1 17.92 -3.57 65.37 o -16 10 1 124.13 223.44 79.63 o -14 10 1 7.11 -60.61 60.61 o -12 10 1 69.29 118.85 68.93 o -10 10 1 288.94 281.68 80.82 o -8 10 1 1436.90 1491.60 90.33 o -6 10 1 1119.50 1140.98 80.82 o -4 10 1 1141.45 1101.76 79.63 o -2 10 1 2561.56 2405.57 95.08 o 0 10 1 2517.03 2539.22 71.56 o 2 10 1 1601.23 1667.50 86.76 o 4 10 1 3388.34 3567.95 159.26 o 6 10 1 452.24 490.86 71.31 o 8 10 1 576.51 490.86 72.50 o 10 10 1 39.76 24.96 68.93 o 12 10 1 532.99 489.67 82.01 o 14 10 1 200.99 223.44 70.12 o -15 11 1 12.10 -23.77 74.88 o -13 11 1 165.99 103.40 72.50 o -11 11 1 60.86 38.03 68.93 o -9 11 1 395.99 270.98 72.50 o -7 11 1 525.35 679.84 74.88 o -5 11 1 387.98 557.42 73.69 o -3 11 1 6.38 9.51 54.67 o -1 11 1 18.95 11.74 54.67 o 1 11 1 3085.69 3183.38 89.95 o 3 11 1 2386.02 2437.66 104.59 o 5 11 1 215.68 235.33 68.93 o 7 11 1 350.86 320.90 67.75 o 9 11 1 77.21 51.11 60.61 o 11 11 1 43.31 57.05 71.31 o 13 11 1 466.39 562.17 84.39 o -12 12 1 471.23 564.55 90.33 o -10 12 1 1078.77 934.18 92.70 o -8 12 1 129.45 114.10 61.80 o -6 12 1 52.90 20.20 60.61 o -4 12 1 129.02 127.17 64.18 o -2 12 1 164.28 97.46 60.61 o 0 12 1 656.08 669.16 57.82 o 2 12 1 2272.92 2233.24 103.40 o 4 12 1 219.34 145.00 89.14 o 6 12 1 91.46 96.27 62.99 o 8 12 1 248.49 331.60 79.63 o 10 12 1 232.15 388.65 78.44 o 12 12 1 77.78 55.86 68.93 o -11 13 1 167.34 46.35 74.88 o -9 13 1 836.48 896.15 93.89 o -7 13 1 1141.26 1198.03 97.46 o -5 13 1 466.38 557.42 78.44 o -3 13 1 448.95 533.65 80.82 o -1 13 1 1171.62 1358.39 66.71 o 1 13 1 834.78 762.95 59.65 o 3 13 1 1127.16 1093.44 91.52 o 5 13 1 1767.08 1786.35 110.53 o 7 13 1 370.46 347.05 77.25 o 9 13 1 323.79 310.20 77.25 o 11 13 1 545.02 650.12 95.08 o -10 14 1 51.78 58.24 76.07 o -8 14 1 0.45 10.70 71.31 o -6 14 1 38.61 11.89 65.37 o -4 14 1 37.12 -1.19 67.75 o -2 14 1 285.86 352.99 73.69 o 0 14 1 107.43 122.52 48.19 o 2 14 1 0.46 21.39 70.12 o 4 14 1 7.38 85.57 66.56 o 6 14 1 52.17 32.09 74.88 o 8 14 1 1.42 -70.12 70.12 o 10 14 1 3.55 2.38 74.88 o -7 15 1 545.22 733.32 92.70 o -5 15 1 581.90 758.28 91.52 o -3 15 1 789.38 753.52 95.08 o -1 15 1 1271.75 1263.72 71.82 o 1 15 1 1082.76 993.54 72.88 o 3 15 1 824.72 890.20 101.02 o 5 15 1 730.78 654.88 96.27 o 7 15 1 381.71 470.66 84.39 o -4 16 1 5.64 -85.57 85.57 o -2 16 1 1.01 -87.95 91.52 o 0 16 1 11.83 57.75 48.40 o 2 16 1 17.46 -72.50 72.50 o 4 16 1 5.18 38.03 77.25 o -20 0 2 15.62 67.75 70.12 o -18 0 2 63.10 59.43 61.80 o -16 0 2 232.60 190.16 65.37 o -14 0 2 713.61 894.96 74.88 o -12 0 2 456.79 462.34 59.43 o -10 0 2 14989.64 15066.91 494.43 o -8 0 2 17148.72 17460.60 677.46 o -6 0 2 15143.91 14851.79 533.65 o -4 0 2 155636.41 149636.28 1334.71 o -2 0 2 5479.45 5210.49 165.20 o 0 0 2 479.20 558.21 20.96 o 2 0 2 87288.53 87216.20 981.72 o 4 0 2 91900.65 94770.46 1200.41 o 6 0 2 5253.65 5324.58 194.92 o 8 0 2 21.56 -16.64 39.22 o 10 0 2 2829.05 2722.91 91.52 o 12 0 2 222.92 273.36 59.43 o 14 0 2 1737.59 1817.25 98.65 o 16 0 2 4600.45 4188.36 167.58 o 18 0 2 137.81 209.18 73.69 o -19 1 2 31.68 42.27 51.64 o -17 1 2 2.14 -40.31 40.31 o -15 1 2 54.48 4.07 77.85 o -13 1 2 511.14 485.18 44.96 o -11 1 2 155.95 164.91 35.65 o -9 1 2 169.63 225.61 31.51 o -7 1 2 28.14 14.62 22.26 o -5 1 2 42103.37 42896.08 2362.19 o -3 1 2 15342.17 15824.65 840.29 o -1 1 2 1211.46 1307.82 30.19 o 1 1 2 4527.53 4552.97 75.06 o 3 1 2 25292.58 26370.42 438.69 o 5 1 2 1027.68 1091.09 42.19 o 7 1 2 2411.49 2397.09 62.51 o 9 1 2 4.08 49.38 30.60 o 11 1 2 14.68 106.97 52.30 o 13 1 2 10.34 26.39 39.39 o 15 1 2 364.87 304.82 47.90 o 17 1 2 176.59 144.58 52.45 o -20 2 2 62.68 33.28 99.84 o -18 2 2 228.82 173.52 71.31 o -16 2 2 524.94 307.83 79.63 o -14 2 2 1074.10 1107.70 78.44 o -12 2 2 1609.31 1747.13 83.20 o -10 2 2 3511.58 3678.48 135.49 o -8 2 2 3045.66 2974.87 140.25 o -6 2 2 15.26 42.79 34.47 o -4 2 2 113.17 111.72 30.90 o -2 2 2 314.91 286.43 30.90 o 0 2 2 5376.80 5331.02 128.14 o 2 2 2 11948.29 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