#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216237.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_2216237_Fobs loop_ _publ_author_name 'Zhang, Mei-Shan' 'Jin, Jing-Yi' 'Wu, Xue' 'Shao, Kui-Zhan' 'Su, Zhong-Min' _publ_section_title ; A tetranuclear copper(II) complex constructed from the salen ligand with alkoxo groups ; _journal_coeditor_code AV3116 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2932 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.936 _cell_angle_gamma 90.000 _cell_length_a 13.2600 _cell_length_b 15.3170 _cell_length_c 13.2660 _exptl_crystal_F_000 1252.00 _reflns_d_resolution_high 0.7991 _cod_data_source_file av3116Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZZ in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.75 _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+1/2, -z+1/2' '-x, -y, -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 20358.70 23630.22 260.69 o 4 0 0 16219.85 16581.74 208.21 o 6 0 0 18587.90 19533.56 183.09 o 8 0 0 289.70 265.46 23.03 o 10 0 0 4.62 -8.93 22.13 o 12 0 0 55.98 65.35 35.52 o 14 0 0 1998.80 2013.64 98.88 o 16 0 0 423.04 422.93 59.31 o 1 1 0 24201.78 26622.18 170.78 o 2 1 0 27943.06 29829.61 147.56 o 3 1 0 10556.79 11124.81 70.97 o 4 1 0 34730.02 38435.06 246.18 o 5 1 0 3463.22 3551.90 47.26 o 6 1 0 4353.41 4618.54 84.15 o 7 1 0 24.18 11.39 9.19 o 8 1 0 3167.73 3071.03 65.85 o 9 1 0 179.26 197.92 16.85 o 10 1 0 172.09 189.58 17.44 o 11 1 0 1109.94 1061.68 33.11 o 12 1 0 86.71 75.02 16.95 o 13 1 0 115.38 101.41 21.68 o 14 1 0 10.55 23.63 19.97 o 15 1 0 1104.11 1047.67 81.39 o 16 1 0 5.67 56.21 41.92 o 0 2 0 11761.86 11447.55 165.39 o 1 2 0 9968.15 9946.36 88.25 o 2 2 0 477.81 455.53 11.80 o 3 2 0 3600.02 3459.75 28.09 o 4 2 0 11087.33 11996.78 71.43 o 5 2 0 8661.31 9136.39 61.23 o 6 2 0 3743.69 3649.05 53.69 o 7 2 0 2925.15 2995.52 38.71 o 8 2 0 13.66 6.15 8.78 o 9 2 0 1377.74 1357.82 28.20 o 10 2 0 4358.22 4080.58 50.42 o 11 2 0 526.46 554.53 28.50 o 12 2 0 2.71 5.06 17.31 o 13 2 0 120.49 147.92 27.08 o 14 2 0 751.08 635.99 61.65 o 15 2 0 15.89 13.23 36.16 o 16 2 0 94.49 -19.84 34.35 o 1 3 0 2000.20 2348.13 29.74 o 2 3 0 3861.37 3960.45 43.14 o 3 3 0 677.20 529.11 17.92 o 4 3 0 2660.33 2508.56 25.25 o 5 3 0 20253.98 20447.42 114.63 o 6 3 0 785.28 940.46 19.87 o 7 3 0 1674.48 1732.47 29.33 o 8 3 0 212.04 245.69 13.97 o 9 3 0 3471.80 3366.89 42.85 o 10 3 0 109.54 134.78 18.06 o 11 3 0 2718.23 2759.90 58.82 o 12 3 0 405.27 335.47 27.48 o 13 3 0 34.26 45.03 24.78 o 14 3 0 2.41 22.67 25.94 o 15 3 0 121.29 121.48 32.95 o 16 3 0 252.43 250.88 55.79 o 0 4 0 3712.13 4275.11 52.21 o 1 4 0 1482.35 1697.08 20.25 o 2 4 0 1536.14 1507.02 33.96 o 3 4 0 357.22 385.27 11.16 o 4 4 0 12539.45 11937.14 93.57 o 5 4 0 118.14 214.30 9.51 o 6 4 0 418.02 291.56 11.57 o 7 4 0 4116.65 4033.75 40.80 o 8 4 0 368.17 344.49 16.60 o 9 4 0 1382.85 1426.29 33.63 o 10 4 0 4586.24 4502.37 80.14 o 11 4 0 55.76 65.08 24.87 o 12 4 0 606.39 640.73 44.72 o 13 4 0 165.17 222.72 33.82 o 14 4 0 251.62 231.70 37.68 o 15 4 0 25.00 33.91 49.01 o 16 4 0 17.31 58.42 33.26 o 1 5 0 3488.56 3271.98 32.29 o 2 5 0 37.75 38.99 11.09 o 3 5 0 60.18 70.19 13.85 o 4 5 0 1422.58 1310.72 20.33 o 5 5 0 8241.62 8484.47 69.76 o 6 5 0 6446.72 6366.74 66.24 o 7 5 0 44.77 39.88 8.53 o 8 5 0 7101.51 6845.56 102.60 o 9 5 0 1238.24 1207.43 33.63 o 10 5 0 405.28 389.33 27.53 o 11 5 0 635.99 613.59 91.63 o 12 5 0 129.30 68.96 27.94 o 13 5 0 225.71 238.75 37.29 o 14 5 0 313.42 278.49 39.46 o 15 5 0 263.19 239.31 47.79 o 0 6 0 26961.70 26520.05 365.33 o 1 6 0 4954.75 4868.47 44.08 o 2 6 0 13032.48 13281.59 125.23 o 3 6 0 34.69 64.77 12.48 o 4 6 0 89.77 110.51 23.36 o 5 6 0 7826.08 8088.49 66.52 o 6 6 0 2659.15 2937.02 38.07 o 7 6 0 8248.88 8322.61 96.81 o 8 6 0 31.76 46.54 16.71 o 9 6 0 959.68 926.52 30.78 o 10 6 0 46.83 26.35 18.08 o 11 6 0 227.92 160.33 29.58 o 12 6 0 165.41 178.41 32.32 o 13 6 0 69.48 69.41 29.55 o 14 6 0 763.05 882.00 58.24 o 15 6 0 0.31 7.98 28.58 o 1 7 0 42209.22 45324.88 259.83 o 2 7 0 12786.73 13691.20 153.87 o 3 7 0 2627.09 2749.11 47.87 o 4 7 0 2219.85 2273.50 45.60 o 5 7 0 15.71 24.49 19.10 o 6 7 0 1557.72 1471.44 40.27 o 7 7 0 636.00 552.61 28.61 o 8 7 0 222.96 248.43 32.36 o 9 7 0 91.10 48.30 15.91 o 10 7 0 476.39 474.86 30.30 o 11 7 0 43.97 46.19 25.52 o 12 7 0 121.70 171.16 33.08 o 13 7 0 895.72 819.31 54.83 o 14 7 0 31.42 7.85 28.67 o 15 7 0 531.40 593.30 54.06 o 0 8 0 379.30 242.45 21.23 o 1 8 0 10575.35 11818.54 89.19 o 2 8 0 4481.43 4363.68 43.62 o 3 8 0 17383.63 17553.78 266.62 o 4 8 0 14.97 36.88 14.82 o 5 8 0 6418.95 6307.03 83.85 o 6 8 0 61.82 100.77 18.84 o 7 8 0 102.11 128.43 20.53 o 8 8 0 0.19 13.09 17.27 o 9 8 0 848.17 832.25 32.64 o 10 8 0 23.67 31.12 18.61 o 11 8 0 515.40 480.10 32.72 o 12 8 0 47.74 41.57 31.31 o 13 8 0 639.31 653.22 52.26 o 14 8 0 336.90 270.58 43.25 o 15 8 0 1.28 14.15 31.64 o 1 9 0 2.21 12.21 19.17 o 2 9 0 9952.95 10147.45 106.60 o 3 9 0 2415.00 2551.36 52.03 o 4 9 0 4310.48 4525.86 71.36 o 5 9 0 2281.86 2348.28 68.72 o 6 9 0 269.15 254.28 24.75 o 7 9 0 231.89 241.58 33.59 o 8 9 0 509.33 507.75 31.36 o 9 9 0 701.80 691.59 31.58 o 10 9 0 1043.47 1030.57 37.98 o 11 9 0 210.92 222.43 28.12 o 12 9 0 1257.68 1382.84 67.80 o 13 9 0 1.21 -25.59 25.59 o 14 9 0 73.59 99.96 33.95 o 0 10 0 5972.64 5950.37 86.06 o 1 10 0 81.54 51.80 17.91 o 2 10 0 2881.44 2757.42 55.41 o 3 10 0 8365.90 8162.52 99.50 o 4 10 0 2128.67 2125.69 50.83 o 5 10 0 94.85 73.13 19.43 o 6 10 0 294.22 301.00 53.10 o 7 10 0 10.45 -16.41 16.41 o 8 10 0 101.60 76.63 21.65 o 9 10 0 543.92 528.87 49.73 o 10 10 0 537.11 506.79 30.79 o 11 10 0 380.76 336.98 31.95 o 12 10 0 558.53 526.48 48.92 o 13 10 0 25.30 18.74 48.91 o 14 10 0 301.74 359.13 54.77 o 1 11 0 979.44 983.92 34.49 o 2 11 0 1959.93 1914.26 48.16 o 3 11 0 3295.64 3144.83 61.41 o 4 11 0 1522.31 1544.25 46.20 o 5 11 0 718.55 738.08 65.71 o 6 11 0 4261.96 4118.93 77.36 o 7 11 0 1282.84 1244.03 46.10 o 8 11 0 5651.41 5613.44 140.90 o 9 11 0 907.74 904.09 38.02 o 10 11 0 355.83 346.42 32.35 o 11 11 0 354.67 365.24 34.01 o 12 11 0 512.28 518.08 50.02 o 13 11 0 13.43 40.96 35.73 o 0 12 0 7.29 43.31 41.07 o 1 12 0 2.20 11.21 27.56 o 2 12 0 59.66 35.55 17.04 o 3 12 0 58.21 20.11 17.92 o 4 12 0 66.05 35.37 19.49 o 5 12 0 2717.60 2541.39 82.42 o 6 12 0 385.42 313.15 34.72 o 7 12 0 3725.39 3794.52 216.49 o 8 12 0 20.56 24.95 18.48 o 9 12 0 725.75 733.88 36.00 o 10 12 0 100.34 81.03 24.53 o 11 12 0 330.56 231.43 31.38 o 12 12 0 14.78 40.97 32.58 o 1 13 0 231.05 207.19 34.79 o 2 13 0 854.30 770.88 53.01 o 3 13 0 1161.44 1293.28 110.72 o 4 13 0 36.28 59.91 32.62 o 5 13 0 622.15 708.52 37.73 o 6 13 0 1502.24 1536.09 52.10 o 7 13 0 9.86 -9.39 20.39 o 8 13 0 1356.30 1423.71 61.58 o 9 13 0 129.71 147.64 24.88 o 10 13 0 5.18 27.03 22.26 o 11 13 0 120.32 136.41 28.84 o 12 13 0 296.81 297.44 47.61 o 0 14 0 1643.88 1584.84 96.64 o 1 14 0 611.20 542.26 48.16 o 2 14 0 835.77 976.56 58.16 o 3 14 0 531.44 667.04 51.88 o 4 14 0 1636.75 1682.91 73.32 o 5 14 0 78.64 90.41 23.29 o 6 14 0 41.04 26.33 22.24 o 7 14 0 350.58 352.16 29.65 o 8 14 0 120.87 61.50 26.60 o 9 14 0 0.19 -13.99 19.86 o 10 14 0 186.84 190.47 31.68 o 11 14 0 379.84 342.63 48.28 o 1 15 0 1.43 -22.16 28.33 o 2 15 0 2054.79 2081.95 122.93 o 3 15 0 648.23 556.35 50.88 o 4 15 0 2321.19 2336.14 88.62 o 5 15 0 232.73 244.96 39.46 o 6 15 0 303.77 284.82 34.17 o 7 15 0 82.44 83.35 23.11 o 8 15 0 3.23 -3.04 26.51 o 9 15 0 56.72 33.59 23.43 o 10 15 0 615.02 604.23 44.68 o 0 16 0 2654.10 2961.90 140.05 o 1 16 0 377.21 459.03 57.92 o 2 16 0 1164.32 1002.95 92.96 o 3 16 0 1930.03 1814.74 131.57 o 4 16 0 22.80 39.18 25.62 o 5 16 0 535.81 478.69 40.73 o 6 16 0 16.55 -5.51 25.64 o 7 16 0 147.97 132.43 34.43 o 8 16 0 7.32 -1.35 28.62 o 9 16 0 112.15 137.95 28.55 o 1 17 0 3428.14 3514.40 111.43 o 2 17 0 873.43 730.30 60.18 o 3 17 0 385.56 341.81 50.74 o 4 17 0 66.81 88.01 70.83 o 5 17 0 27.55 47.99 37.76 o 6 17 0 187.03 163.15 36.44 o 7 17 0 8.57 17.14 29.70 o 0 18 0 1560.60 1657.80 114.45 o 1 18 0 44.99 72.82 39.66 o 2 18 0 766.81 800.77 65.05 o 3 18 0 15.89 12.58 34.38 o 4 18 0 121.84 113.35 41.66 o 5 18 0 334.26 360.14 55.16 o 1 19 0 130.94 117.88 104.11 o 2 19 0 80.19 155.31 45.88 o -15 0 1 977.15 955.51 77.65 o -13 0 1 1255.35 1371.14 58.48 o -11 0 1 189.08 255.75 29.27 o -9 0 1 2971.93 2768.72 63.61 o -7 0 1 10.60 12.96 13.75 o -5 0 1 6221.47 6111.92 77.94 o -3 0 1 92102.45 96280.77 719.51 o -1 0 1 46181.78 49778.01 374.75 o 1 0 1 78491.56 83120.55 920.42 o 3 0 1 15136.70 17228.46 207.25 o 5 0 1 23778.82 25609.30 310.40 o 7 0 1 4176.11 4244.87 98.88 o 9 0 1 55.84 39.74 17.97 o 11 0 1 996.66 896.12 43.17 o 13 0 1 128.53 215.79 41.49 o 15 0 1 1538.07 1861.00 100.16 o -16 1 1 139.06 73.81 43.41 o -15 1 1 22.81 -15.20 23.83 o -14 1 1 2035.39 1982.35 57.99 o -13 1 1 284.17 301.75 27.34 o -12 1 1 2.47 1.47 15.02 o -11 1 1 1457.46 1504.67 38.11 o -10 1 1 161.00 136.08 17.08 o -9 1 1 3437.73 3537.76 51.26 o -8 1 1 7873.95 7894.86 129.41 o -7 1 1 8716.81 9164.34 82.54 o -6 1 1 526.76 531.75 19.54 o -5 1 1 5862.69 6161.65 62.08 o -4 1 1 2521.10 2461.11 25.43 o -3 1 1 8267.08 9021.31 49.42 o -2 1 1 17.15 21.47 3.22 o -1 1 1 13395.30 13289.72 71.88 o 0 1 1 56866.32 59171.88 589.83 o 1 1 1 7551.41 7071.20 151.18 o 2 1 1 6557.81 5843.94 106.51 o 3 1 1 9787.67 9494.32 90.31 o 4 1 1 117.65 138.61 21.97 o 5 1 1 16755.42 17031.22 158.26 o 6 1 1 21510.55 22531.68 346.82 o 7 1 1 1081.54 886.87 32.20 o 8 1 1 329.94 344.50 20.86 o 9 1 1 381.51 400.91 22.71 o 10 1 1 784.30 831.87 27.91 o 11 1 1 77.78 84.72 16.19 o 12 1 1 53.63 63.05 18.39 o 13 1 1 65.92 41.52 18.88 o 14 1 1 893.08 922.82 50.83 o 15 1 1 103.91 94.83 41.39 o 16 1 1 540.76 504.85 64.96 o -16 2 1 0.17 -2.03 37.87 o -15 2 1 407.43 457.11 45.07 o -14 2 1 153.51 140.35 31.97 o -13 2 1 66.65 62.98 33.93 o -12 2 1 1800.31 1762.15 50.26 o -11 2 1 327.41 377.31 23.99 o -10 2 1 1279.04 1300.76 52.88 o -9 2 1 2796.76 2741.66 47.78 o -8 2 1 319.29 315.85 14.81 o -7 2 1 2332.54 2203.03 30.36 o -6 2 1 3383.87 3692.10 37.25 o -5 2 1 10273.85 10109.63 60.78 o -4 2 1 4919.17 5185.08 36.54 o -3 2 1 5382.48 5482.55 35.42 o -2 2 1 825.43 834.02 11.26 o -1 2 1 2000.18 2261.94 19.24 o 0 2 1 4738.87 4483.35 38.72 o 1 2 1 1601.66 1842.01 23.71 o 2 2 1 25739.54 27443.89 155.52 o 3 2 1 4133.79 4276.65 37.70 o 4 2 1 27744.71 29321.00 172.02 o 5 2 1 1054.67 1123.82 30.57 o 6 2 1 2245.39 2347.87 36.60 o 7 2 1 655.17 587.55 36.60 o 8 2 1 71.54 53.54 12.58 o 9 2 1 979.08 927.08 30.71 o 10 2 1 16.04 1.79 11.12 o 11 2 1 2617.38 2650.44 48.50 o 12 2 1 415.64 500.77 30.57 o 13 2 1 75.49 56.45 28.98 o 14 2 1 7.54 -24.27 24.27 o 15 2 1 507.45 603.84 67.20 o 16 2 1 270.48 243.62 53.65 o -16 3 1 0.34 42.83 30.13 o -15 3 1 107.95 96.45 31.42 o -14 3 1 270.34 286.97 77.44 o -13 3 1 332.85 382.57 39.35 o -12 3 1 29.85 64.19 20.04 o -11 3 1 916.80 833.74 35.28 o -10 3 1 2835.77 2740.47 47.30 o -9 3 1 512.11 533.22 19.48 o -8 3 1 281.60 252.90 15.70 o -7 3 1 830.04 964.96 19.02 o -6 3 1 3237.78 2804.21 46.04 o -5 3 1 2380.69 2759.96 29.27 o -4 3 1 43002.72 43877.12 200.67 o -3 3 1 1661.61 1585.49 28.13 o -2 3 1 1220.66 1410.79 17.74 o -1 3 1 2120.85 2554.30 22.95 o 0 3 1 3550.69 3934.10 28.82 o 1 3 1 1315.26 1535.01 21.69 o 2 3 1 267.41 265.34 9.39 o 3 3 1 1026.54 1003.66 20.31 o 4 3 1 1261.87 1282.84 17.75 o 5 3 1 5244.46 5655.59 44.63 o 6 3 1 796.24 651.26 16.50 o 7 3 1 36.23 39.92 9.20 o 8 3 1 55.04 33.36 10.68 o 9 3 1 330.13 321.35 18.19 o 10 3 1 5783.25 5616.19 77.36 o 11 3 1 789.27 734.91 28.32 o 12 3 1 2365.81 2467.35 75.20 o 13 3 1 115.96 139.92 28.74 o 14 3 1 0.89 -18.85 24.34 o 15 3 1 0.09 21.65 35.36 o 16 3 1 98.38 71.57 44.80 o -16 4 1 390.17 387.19 47.71 o -15 4 1 0.22 2.32 24.52 o -14 4 1 0.32 -24.83 24.83 o -13 4 1 198.03 138.82 30.70 o -12 4 1 342.96 263.00 35.88 o -11 4 1 724.26 699.34 33.05 o -10 4 1 87.26 105.58 18.49 o -9 4 1 2874.74 2749.76 39.42 o -8 4 1 2161.77 1973.06 28.33 o -7 4 1 677.92 696.09 20.22 o -6 4 1 1893.45 1812.51 31.01 o -5 4 1 14151.31 14244.63 85.52 o -4 4 1 92.26 79.28 8.02 o -3 4 1 5211.48 5139.40 45.17 o -2 4 1 226.82 278.26 11.52 o -1 4 1 435.50 514.99 13.76 o 0 4 1 12.60 19.20 5.79 o 1 4 1 3.49 -4.36 4.36 o 2 4 1 74.27 58.99 16.87 o 3 4 1 873.81 791.62 15.20 o 4 4 1 4441.90 4731.75 44.22 o 5 4 1 2664.52 2628.93 27.24 o 6 4 1 428.56 500.53 15.00 o 7 4 1 1237.73 1332.11 31.92 o 8 4 1 3238.50 3262.69 57.16 o 9 4 1 3702.82 3835.15 106.23 o 10 4 1 289.82 272.82 21.79 o 11 4 1 3314.10 3294.26 112.15 o 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