#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017209.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_2017209_Fobs loop_ _publ_author_name 'Shi, Wen-Juan' _publ_section_title ; The chiral helical structure of a copper(II) complex with a tridentate Schiff base ligand ; _journal_coeditor_code BM3081 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m284 _journal_page_last m286 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9552 _cell_length_b 11.6740 _cell_length_c 14.0499 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file bm3081Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 655.97 705.84 37.19 o 4 0 0 1581.46 1628.85 83.62 o 6 0 0 168.91 196.14 28.69 o 8 0 0 69.15 145.57 31.24 o 2 1 0 4321.47 4852.33 107.28 o 3 1 0 383.82 404.08 15.39 o 4 1 0 615.23 589.53 21.65 o 5 1 0 0.84 4.94 4.52 o 6 1 0 794.12 809.90 40.00 o 7 1 0 162.05 191.94 22.23 o 8 1 0 286.41 302.60 32.57 o 9 1 0 387.48 318.86 46.75 o 0 2 0 122.98 91.36 6.26 o 1 2 0 12642.79 14451.76 458.69 o 2 2 0 363.77 361.47 13.81 o 3 2 0 1795.60 1718.32 42.16 o 4 2 0 3147.09 3318.97 78.16 o 5 2 0 665.84 676.33 30.22 o 6 2 0 23.11 22.08 9.05 o 7 2 0 530.22 542.24 34.53 o 8 2 0 30.55 30.07 17.74 o 9 2 0 82.00 120.81 29.54 o 1 3 0 12845.29 14681.43 323.69 o 2 3 0 162.75 155.48 8.49 o 3 3 0 2285.64 2820.00 65.93 o 4 3 0 230.63 220.61 10.79 o 5 3 0 3.31 5.43 5.07 o 6 3 0 347.18 389.70 27.32 o 7 3 0 94.58 115.39 28.48 o 8 3 0 1.61 35.59 17.96 o 9 3 0 979.69 930.88 77.14 o 0 4 0 19658.73 20696.66 658.85 o 1 4 0 4968.97 5489.15 125.66 o 2 4 0 4310.99 4623.83 107.62 o 3 4 0 301.51 339.39 16.73 o 4 4 0 863.23 931.22 27.13 o 5 4 0 514.02 485.00 29.56 o 6 4 0 4.27 28.26 17.32 o 7 4 0 174.26 154.70 33.15 o 8 4 0 256.93 310.15 47.07 o 9 4 0 16.59 28.69 18.17 o 1 5 0 639.24 793.78 22.21 o 2 5 0 2704.12 2701.63 67.12 o 3 5 0 527.17 566.38 23.02 o 4 5 0 1393.70 1377.50 45.22 o 5 5 0 196.90 197.22 32.30 o 6 5 0 487.62 473.78 50.58 o 7 5 0 11.67 49.30 18.91 o 8 5 0 368.08 376.03 52.81 o 9 5 0 3.40 -5.53 15.62 o 0 6 0 9191.90 8873.40 292.94 o 1 6 0 54.96 54.36 6.66 o 2 6 0 1407.23 1582.56 43.89 o 3 6 0 1400.37 1293.15 43.14 o 4 6 0 18.32 15.78 6.45 o 5 6 0 279.91 247.14 35.91 o 6 6 0 46.07 68.32 23.91 o 7 6 0 39.33 54.19 23.91 o 8 6 0 75.13 49.73 21.99 o 1 7 0 6029.91 5817.73 141.28 o 2 7 0 75.70 69.00 8.24 o 3 7 0 921.13 855.93 33.04 o 4 7 0 12.54 15.13 10.18 o 5 7 0 14.14 42.29 19.34 o 6 7 0 14.90 -4.14 14.13 o 7 7 0 249.13 216.01 41.23 o 8 7 0 82.79 56.95 23.38 o 0 8 0 232.48 256.26 23.62 o 1 8 0 1520.37 1487.73 54.63 o 2 8 0 239.47 257.36 16.99 o 3 8 0 1621.60 1576.95 52.85 o 4 8 0 61.91 81.76 15.95 o 5 8 0 41.54 62.80 22.53 o 6 8 0 48.59 72.78 24.33 o 7 8 0 409.68 265.84 44.63 o 8 8 0 83.32 46.75 22.21 o 1 9 0 434.11 410.70 22.15 o 2 9 0 904.01 961.46 49.75 o 3 9 0 0.93 8.20 10.28 o 4 9 0 57.17 69.10 16.54 o 5 9 0 45.05 49.51 20.19 o 6 9 0 578.25 666.95 66.73 o 7 9 0 11.70 8.50 15.62 o 0 10 0 2565.21 2511.59 102.07 o 1 10 0 44.68 48.11 9.82 o 2 10 0 366.25 308.25 20.38 o 3 10 0 102.89 123.16 21.39 o 4 10 0 49.95 38.89 21.57 o 5 10 0 0.34 -4.89 14.56 o 6 10 0 9.03 34.11 24.23 o 1 11 0 762.89 667.38 30.26 o 2 11 0 514.13 482.05 32.54 o 3 11 0 98.88 105.55 20.81 o 4 11 0 39.69 33.15 22.84 o 5 11 0 12.03 30.18 22.84 o 6 11 0 118.59 107.74 34.32 o 0 12 0 4.52 20.23 12.41 o 1 12 0 61.45 74.13 14.68 o 2 12 0 1.00 14.84 12.98 o 3 12 0 685.71 760.39 50.25 o 4 12 0 0.64 -11.69 13.92 o 5 12 0 47.56 58.23 24.86 o 1 13 0 570.08 546.73 36.58 o 2 13 0 141.86 140.25 23.98 o 3 13 0 37.32 73.10 27.41 o 4 13 0 32.05 47.18 20.51 o 0 14 0 489.10 444.56 62.26 o 1 14 0 19.57 50.66 14.96 o 2 14 0 137.56 207.42 27.65 o 2 0 1 330.43 354.61 17.90 o 3 0 1 62.09 54.83 12.01 o 4 0 1 9997.23 10482.12 316.72 o 5 0 1 18.19 26.90 6.52 o 6 0 1 1471.58 1500.08 61.46 o 7 0 1 423.43 418.61 31.16 o 8 0 1 25.69 32.78 12.32 o 9 0 1 35.27 75.82 16.68 o -9 1 1 94.23 133.45 31.98 o -8 1 1 200.24 170.09 23.21 o -7 1 1 142.27 161.21 20.45 o -6 1 1 316.13 353.88 26.26 o -5 1 1 1421.72 1421.56 55.05 o -4 1 1 670.87 721.72 24.63 o -3 1 1 2159.38 2289.75 80.49 o -2 1 1 13665.48 14478.42 365.98 o -1 1 1 5268.10 6009.65 155.20 o 0 1 1 9404.92 3655.20 202.04 o 1 1 1 5152.93 6386.53 275.30 o 2 1 1 12984.52 14601.42 367.07 o 3 1 1 2408.06 2552.49 58.87 o 4 1 1 680.18 728.43 25.64 o 5 1 1 1332.04 1327.79 43.35 o 6 1 1 329.30 358.36 26.07 o 7 1 1 94.18 112.33 17.87 o 8 1 1 184.23 205.14 24.34 o 9 1 1 94.17 84.36 26.67 o -9 2 1 499.69 578.33 62.37 o -8 2 1 272.87 270.84 42.82 o -7 2 1 909.93 967.60 57.48 o -6 2 1 113.60 141.92 17.71 o -5 2 1 121.63 126.27 31.61 o -4 2 1 288.21 281.35 19.18 o -3 2 1 2616.87 2697.74 73.80 o -2 2 1 602.25 666.04 17.77 o -1 2 1 4407.33 5357.68 147.14 o 0 2 1 10908.72 12142.92 314.87 o 1 2 1 5317.58 5987.22 181.99 o 2 2 1 509.36 577.98 17.31 o 3 2 1 2677.59 2733.76 64.00 o 4 2 1 224.64 225.70 11.54 o 5 2 1 132.48 130.49 11.25 o 6 2 1 140.21 169.08 18.14 o 7 2 1 906.02 924.99 46.51 o 8 2 1 282.26 338.63 46.01 o 9 2 1 501.20 501.83 59.18 o -9 3 1 39.86 35.59 22.10 o -8 3 1 371.86 414.92 52.06 o -7 3 1 303.67 301.44 41.97 o -6 3 1 193.13 204.29 20.33 o -5 3 1 2902.66 2894.07 99.68 o -4 3 1 218.82 323.71 27.26 o -3 3 1 3659.73 3406.23 87.97 o -2 3 1 3527.00 3785.30 87.51 o -1 3 1 126.12 121.52 7.53 o 0 3 1 76.83 72.92 6.24 o 1 3 1 169.02 169.88 9.66 o 2 3 1 3566.01 3775.08 85.22 o 3 3 1 3310.57 3112.38 75.09 o 4 3 1 279.88 381.18 14.49 o 5 3 1 2839.05 2890.55 71.46 o 6 3 1 191.54 211.02 33.58 o 7 3 1 323.03 314.61 43.14 o 8 3 1 361.32 416.09 52.38 o 9 3 1 34.73 73.21 24.97 o -9 4 1 181.00 196.89 38.04 o -8 4 1 64.77 75.86 25.50 o -7 4 1 235.71 281.36 42.29 o -6 4 1 1822.10 2028.05 110.40 o -5 4 1 483.08 434.16 26.29 o -4 4 1 1501.58 1446.78 44.58 o -3 4 1 2455.19 2483.05 61.02 o -2 4 1 339.45 371.20 14.61 o -1 4 1 214.81 227.05 11.13 o 0 4 1 2778.00 2767.78 59.26 o 1 4 1 221.08 219.35 10.85 o 2 4 1 431.37 494.90 18.87 o 3 4 1 2397.16 2452.51 58.98 o 4 4 1 1489.76 1431.71 38.20 o 5 4 1 412.59 404.86 27.94 o 6 4 1 1781.01 1726.19 75.26 o 7 4 1 265.01 260.96 41.44 o 8 4 1 63.97 109.97 30.07 o 9 4 1 186.21 161.72 35.28 o -9 5 1 85.53 81.92 28.48 o -8 5 1 170.79 89.25 30.60 o -7 5 1 60.47 49.51 21.04 o -6 5 1 340.77 376.98 45.26 o -5 5 1 49.43 33.79 18.06 o -4 5 1 591.49 588.85 32.08 o -3 5 1 166.26 171.58 10.79 o -2 5 1 4439.60 4377.89 104.51 o -1 5 1 2353.46 2504.65 61.57 o 0 5 1 9505.27 10993.18 221.26 o 1 5 1 2107.03 2282.45 59.79 o 2 5 1 4546.28 4504.80 120.55 o 3 5 1 169.35 196.98 13.77 o 4 5 1 573.92 560.44 24.78 o 5 5 1 59.24 72.29 13.63 o 6 5 1 354.88 374.11 29.71 o 7 5 1 48.42 63.22 22.31 o 8 5 1 145.36 202.09 40.16 o 9 5 1 86.91 134.62 31.45 o -8 6 1 32.99 52.06 22.74 o -7 6 1 148.19 227.06 41.23 o -6 6 1 307.35 371.46 46.64 o -5 6 1 57.37 47.81 20.83 o -4 6 1 1390.23 1324.69 53.24 o -3 6 1 1346.65 1443.37 41.14 o -2 6 1 311.91 333.17 16.12 o -1 6 1 4735.01 5230.18 127.29 o 0 6 1 1028.37 1014.08 27.05 o 1 6 1 4887.86 5311.43 111.93 o 2 6 1 341.87 350.38 17.97 o 3 6 1 1359.09 1470.62 48.12 o 4 6 1 1322.00 1187.24 60.92 o 5 6 1 41.59 71.05 13.49 o 6 6 1 333.56 314.51 44.52 o 7 6 1 138.92 158.21 34.00 o 8 6 1 32.15 62.90 22.42 o -8 7 1 102.05 108.70 30.39 o -7 7 1 154.46 240.45 43.35 o -6 7 1 28.42 26.56 18.59 o -5 7 1 566.22 485.26 50.58 o -4 7 1 313.51 308.03 38.14 o -3 7 1 3377.24 3493.68 87.96 o -2 7 1 993.94 1013.96 33.41 o -1 7 1 417.41 436.84 19.83 o 0 7 1 23.25 15.24 6.41 o 1 7 1 358.35 374.78 16.10 o 2 7 1 991.25 1028.76 37.15 o 3 7 1 3322.03 3255.38 97.85 o 4 7 1 376.08 390.14 30.18 o 5 7 1 519.01 516.92 52.49 o 6 7 1 32.94 42.61 20.19 o 7 7 1 142.61 149.50 35.38 o 8 7 1 108.54 94.03 28.26 o -6 8 1 327.27 301.23 43.46 o -5 8 1 43.05 20.19 17.85 o -4 8 1 150.09 159.38 33.89 o -3 8 1 2688.73 2615.37 83.68 o -2 8 1 274.80 280.62 17.51 o -1 8 1 966.43 895.25 31.89 o 0 8 1 752.08 691.07 26.86 o 1 8 1 942.72 944.92 32.99 o 2 8 1 317.90 293.28 17.82 o 3 8 1 2673.09 2508.87 78.61 o 4 8 1 118.57 114.39 13.76 o 5 8 1 54.13 84.58 24.23 o 6 8 1 303.80 231.42 41.54 o 7 8 1 256.54 268.08 46.01 o 8 8 1 20.43 7.97 16.47 o -5 9 1 351.36 289.43 48.24 o -4 9 1 87.67 90.74 29.01 o -3 9 1 7.69 8.43 8.77 o -2 9 1 1455.42 1455.78 55.05 o -1 9 1 209.22 199.31 15.84 o 0 9 1 532.65 469.41 23.42 o 1 9 1 226.40 232.42 17.24 o 2 9 1 1489.52 1439.47 53.46 o 3 9 1 2.45 4.98 6.54 o 4 9 1 81.82 98.07 17.38 o 5 9 1 337.93 315.46 43.67 o 6 9 1 72.76 95.52 27.52 o 7 9 1 19.07 86.17 26.67 o -7 10 1 106.68 131.65 44.09 o -6 10 1 414.95 483.66 66.83 o -5 10 1 36.84 26.14 20.40 o -4 10 1 557.30 561.86 64.18 o -3 10 1 404.07 449.65 30.17 o -2 10 1 60.66 58.44 19.36 o -1 10 1 379.33 396.25 22.86 o 0 10 1 10.30 14.82 7.73 o 1 10 1 410.06 404.63 23.36 o 2 10 1 67.56 95.68 14.38 o 3 10 1 352.74 351.40 33.41 o 4 10 1 613.66 653.41 42.81 o 5 10 1 24.46 23.27 16.26 o 6 10 1 416.10 434.68 54.93 o 7 10 1 105.64 79.90 28.58 o -6 11 1 47.65 62.58 25.29 o -5 11 1 175.30 183.18 44.20 o -4 11 1 19.84 29.22 19.98 o -3 11 1 267.25 272.28 25.18 o -2 11 1 481.91 518.01 33.74 o -1 11 1 117.20 98.49 16.19 o 0 11 1 55.16 67.67 11.12 o 1 11 1 102.81 102.83 15.38 o 2 11 1 462.91 554.11 41.73 o 3 11 1 328.09 274.14 30.58 o 4 11 1 9.48 28.58 21.04 o 5 11 1 173.68 200.29 46.43 o 6 11 1 41.85 84.05 30.07 o -5 12 1 26.40 12.01 17.21 o -4 12 1 11.36 16.79 18.70 o -3 12 1 196.78 179.46 39.84 o -2 12 1 4.66 14.59 9.93 o -1 12 1 741.86 739.02 39.29 o 0 12 1 470.57 433.84 31.22 o 1 12 1 756.92 698.93 37.41 o 2 12 1 4.90 25.27 12.34 o 3 12 1 195.90 206.14 28.17 o 4 12 1 10.58 -10.52 13.60 o 5 12 1 27.58 22.31 18.81 o -4 13 1 3.38 24.54 23.16 o -3 13 1 153.47 133.67 35.49 o -2 13 1 223.64 252.60 25.38 o -1 13 1 18.61 31.39 11.08 o 0 13 1 220.50 206.40 23.02 o 1 13 1 25.53 56.56 15.83 o 2 13 1 233.42 265.63 89.52 o 3 13 1 149.92 165.86 37.56 o 4 13 1 1.49 21.14 15.94 o -2 14 1 21.84 39.46 12.00 o -1 14 1 23.57 50.10 12.38 o 0 14 1 16.65 29.75 20.29 o 1 14 1 18.39 50.68 20.93 o 2 14 1 21.27 21.47 15.94 o 1 0 2 1937.11 2075.12 49.07 o 2 0 2 4712.15 5133.78 166.63 o 3 0 2 1446.67 1328.71 49.67 o 4 0 2 1485.69 1341.32 51.23 o 5 0 2 272.32 259.05 16.14 o 6 0 2 210.34 307.36 19.10 o 7 0 2 4.33 -5.32 8.15 o 8 0 2 25.79 60.44 14.93 o 9 0 2 99.24 118.26 27.94 o -8 1 2 113.45 118.23 26.14 o -7 1 2 352.92 354.53 29.04 o -6 1 2 961.16 928.95 44.68 o -5 1 2 2846.01 2779.89 144.93 o -4 1 2 4164.66 4345.74 193.80 o -3 1 2 5753.23 5747.53 246.61 o -2 1 2 806.84 866.49 50.58 o -1 1 2 5066.66 5632.12 146.11 o 0 1 2 3516.42 3941.68 104.79 o 1 1 2 4593.33 5329.79 179.07 o 2 1 2 1061.79 1072.33 39.38 o 3 1 2 5538.49 5597.65 147.82 o 4 1 2 3969.64 4206.99 115.19 o 5 1 2 3003.31 3068.48 84.54 o 6 1 2 871.99 848.14 41.70 o 7 1 2 384.12 361.17 28.62 o 8 1 2 118.85 141.63 31.56 o 9 1 2 54.66 58.65 21.04 o -8 2 2 35.09 53.34 22.21 o -7 2 2 315.07 295.55 27.32 o -6 2 2 1543.44 1522.02 60.66 o -5 2 2 2785.55 2632.41 133.56 o -4 2 2 5210.90 5250.59 237.16 o -3 2 2 3776.26 4075.76 127.87 o -2 2 2 1387.45 1604.63 81.71 o -1 2 2 238.38 249.89 15.30 o 0 2 2 219.81 198.24 13.35 o 1 2 2 292.76 312.60 16.35 o 2 2 2 1525.54 1618.85 58.89 o 3 2 2 3478.90 3735.04 132.27 o 4 2 2 5325.79 5269.66 120.98 o 5 2 2 2825.98 2664.20 76.80 o 6 2 2 1498.22 1352.00 65.72 o 7 2 2 381.35 413.43 45.58 o 8 2 2 24.52 47.07 19.87 o 9 2 2 1.62 2.23 12.96 o -8 3 2 377.93 369.97 49.62 o -7 3 2 434.71 454.44 50.58 o -6 3 2 1300.80 1252.30 55.92 o -5 3 2 809.55 797.43 56.10 o -4 3 2 439.49 511.84 21.54 o -3 3 2 2363.29 2526.91 60.56 o -2 3 2 8.61 12.06 3.43 o -1 3 2 679.83 657.43 23.96 o 0 3 2 2291.56 2547.33 88.86 o 1 3 2 949.74 928.44 45.79 o 2 3 2 7.14 17.64 6.50 o 3 3 2 2404.49 2504.91 72.35 o 4 3 2 382.97 429.80 20.51 o 5 3 2 826.87 792.85 26.14 o 6 3 2 1319.23 1385.82 60.52 o 7 3 2 422.96 435.21 49.41 o 8 3 2 413.51 499.60 55.68 o 9 3 2 280.16 236.31 43.24 o -8 4 2 177.81 125.70 30.18 o -7 4 2 290.26 332.04 44.94 o -6 4 2 403.29 496.73 50.68 o -5 4 2 1065.99 999.20 68.00 o -4 4 2 1157.58 1077.47 46.17 o -3 4 2 1419.49 1364.21 43.05 o -2 4 2 1960.18 1910.46 48.70 o -1 4 2 2539.26 2750.59 55.81 o 0 4 2 1952.21 1954.48 55.81 o 1 4 2 2115.38 2371.86 72.65 o 2 4 2 1953.75 1911.90 56.44 o 3 4 2 1584.50 1502.79 46.28 o 4 4 2 1131.78 1097.60 38.32 o 5 4 2 1033.59 1041.03 38.56 o 6 4 2 414.20 475.33 64.87 o 7 4 2 251.66 230.36 38.99 o 8 4 2 183.04 162.99 34.85 o 9 4 2 68.35 118.68 30.39 o -7 5 2 183.18 170.75 34.74 o -6 5 2 695.03 616.58 59.40 o -5 5 2 2546.13 2419.69 131.22 o -4 5 2 2094.88 2127.10 83.96 o -3 5 2 1590.63 1486.59 46.14 o -2 5 2 459.39 452.27 17.31 o -1 5 2 960.38 925.74 32.52 o 0 5 2 2433.59 2616.76 57.76 o 1 5 2 884.86 858.80 30.75 o 2 5 2 515.66 510.69 27.71 o 3 5 2 1581.05 1489.19 48.55 o 4 5 2 2271.48 2305.28 69.28 o 5 5 2 2361.85 2457.01 75.92 o 6 5 2 785.71 762.31 42.08 o 7 5 2 192.69 196.25 37.83 o 8 5 2 79.67 101.47 28.69 o 9 5 2 7.11 -11.16 14.56 o -6 6 2 653.76 564.20 56.85 o -4 6 2 1088.23 1056.68 71.40 o -3 6 2 1357.02 1357.09 39.03 o -2 6 2 801.57 752.01 25.34 o -1 6 2 550.19 543.19 21.17 o 0 6 2 3992.93 4404.32 94.04 o 1 6 2 640.96 609.48 32.01 o 2 6 2 788.97 761.02 29.64 o 3 6 2 1379.41 1287.02 45.24 o 4 6 2 1061.51 1065.19 39.77 o 5 6 2 564.40 527.42 77.83 o 6 6 2 640.56 606.96 40.00 o 7 6 2 298.73 271.05 44.52 o 8 6 2 28.09 84.26 26.56 o -4 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