#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205158.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_2205158_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' _publ_section_title ; [4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato](methanol)copper(II) perchlorate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m338 _journal_page_last m340 _journal_volume 61 _journal_year 2005 _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 95.929 _cell_angle_gamma 90.000 _cell_length_a 7.2040 _cell_length_b 19.1750 _cell_length_c 12.7160 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file su6157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.89 _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+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 99157.25 100614.59 2576.56 o 4 0 0 7565.01 7360.31 193.83 o 6 0 0 5346.33 4784.00 156.49 o 8 0 0 13.27 28.90 21.14 o 1 1 0 2329.03 2571.38 50.76 o 2 1 0 68884.33 74133.20 1439.30 o 3 1 0 3323.30 4018.35 75.71 o 4 1 0 5858.17 6038.68 113.11 o 5 1 0 1393.74 1332.29 32.01 o 6 1 0 1085.29 1069.64 31.33 o 7 1 0 389.86 395.40 24.61 o 8 1 0 531.48 555.08 36.26 o 9 1 0 2.39 20.81 16.20 o 0 2 0 142.25 157.85 7.01 o 1 2 0 27556.65 29862.63 576.80 o 2 2 0 633.01 583.36 14.04 o 3 2 0 129.04 119.47 5.58 o 4 2 0 728.13 771.65 18.63 o 5 2 0 1212.18 1231.64 30.14 o 6 2 0 257.37 236.65 15.14 o 7 2 0 20.64 17.89 11.29 o 8 2 0 23.77 28.01 16.36 o 9 2 0 96.61 135.70 23.65 o 1 3 0 219.85 230.80 5.95 o 2 3 0 85.40 71.57 4.45 o 3 3 0 1664.06 1710.71 34.19 o 4 3 0 2069.17 2055.92 41.48 o 5 3 0 9.76 20.15 6.54 o 6 3 0 2208.03 2095.10 51.90 o 7 3 0 0.92 6.82 10.61 o 8 3 0 63.06 91.21 17.30 o 9 3 0 0.04 20.66 17.28 o 0 4 0 6834.21 7270.67 188.42 o 1 4 0 46171.70 48692.00 940.09 o 2 4 0 2.53 6.21 3.07 o 3 4 0 903.80 966.28 24.80 o 4 4 0 888.62 847.40 23.73 o 5 4 0 69.79 75.98 8.91 o 6 4 0 334.01 350.02 15.39 o 7 4 0 0.90 -1.82 10.52 o 8 4 0 215.70 233.26 20.41 o 9 4 0 3.68 17.93 17.86 o 1 5 0 840.94 865.90 18.23 o 2 5 0 6579.83 6168.47 130.89 o 3 5 0 2000.18 1871.09 40.44 o 4 5 0 3514.92 3507.71 72.94 o 5 5 0 419.74 380.74 14.68 o 6 5 0 5.02 7.17 8.54 o 7 5 0 91.98 103.45 14.09 o 8 5 0 35.14 42.69 14.01 o 9 5 0 0.30 5.59 19.53 o 0 6 0 33.23 39.69 5.65 o 1 6 0 2828.20 3064.26 58.32 o 2 6 0 65.25 77.26 4.90 o 3 6 0 1163.47 1101.14 26.06 o 4 6 0 483.65 411.17 20.81 o 5 6 0 55.72 47.37 7.86 o 6 6 0 157.95 149.54 12.97 o 7 6 0 89.92 98.73 14.52 o 8 6 0 0.10 -3.82 14.68 o 9 6 0 33.05 43.50 25.79 o 1 7 0 52.63 46.47 4.67 o 2 7 0 69.84 68.95 8.03 o 3 7 0 1165.34 1201.70 28.31 o 4 7 0 35.74 44.13 6.80 o 5 7 0 266.61 274.63 13.12 o 6 7 0 17.78 19.94 9.36 o 7 7 0 161.49 107.46 15.12 o 8 7 0 2.26 -0.54 14.26 o 0 8 0 5.70 5.60 4.71 o 1 8 0 1537.61 1556.46 32.06 o 2 8 0 1369.95 1396.31 29.36 o 3 8 0 69.01 69.72 6.96 o 4 8 0 708.72 628.67 23.41 o 5 8 0 288.92 300.70 14.01 o 6 8 0 105.04 77.32 11.63 o 7 8 0 25.19 15.15 12.31 o 8 8 0 61.84 63.18 16.88 o 1 9 0 1679.76 1580.49 32.94 o 2 9 0 2606.56 2565.65 50.96 o 3 9 0 8430.48 8880.76 176.68 o 4 9 0 133.92 128.20 9.56 o 5 9 0 444.68 444.62 24.69 o 6 9 0 189.66 202.90 19.09 o 7 9 0 74.79 94.90 17.02 o 8 9 0 7.74 -15.29 17.31 o 0 10 0 3316.86 3299.10 90.46 o 1 10 0 214.32 198.92 10.62 o 2 10 0 382.38 355.56 17.27 o 3 10 0 1715.87 1584.40 37.04 o 4 10 0 134.01 160.63 13.98 o 5 10 0 1327.74 1351.60 42.41 o 6 10 0 0.80 -12.62 10.55 o 7 10 0 7.75 17.79 13.38 o 8 10 0 7.16 -14.47 15.28 o 1 11 0 251.74 231.88 10.15 o 2 11 0 1063.02 1162.16 29.47 o 3 11 0 259.70 250.73 15.89 o 4 11 0 376.70 400.55 24.11 o 5 11 0 296.77 262.41 18.12 o 6 11 0 15.22 28.49 12.43 o 7 11 0 77.23 89.15 15.98 o 8 11 0 3.39 8.56 16.42 o 0 12 0 3553.65 3582.94 99.38 o 1 12 0 40.42 53.73 7.65 o 2 12 0 27.15 26.02 7.21 o 3 12 0 369.35 317.13 16.14 o 4 12 0 1289.53 1253.15 35.81 o 5 12 0 463.66 424.53 22.85 o 6 12 0 101.22 102.05 15.81 o 7 12 0 73.12 60.15 19.34 o 8 12 0 87.00 82.09 20.25 o 1 13 0 4993.21 4898.76 102.13 o 2 13 0 679.03 606.18 33.06 o 3 13 0 8447.81 8411.22 184.40 o 4 13 0 71.04 68.02 15.07 o 5 13 0 10.28 16.24 12.24 o 6 13 0 381.26 365.09 23.43 o 7 13 0 378.47 427.37 26.71 o 0 14 0 44.97 58.44 15.36 o 1 14 0 15719.88 15976.62 379.96 o 2 14 0 106.92 108.33 14.61 o 3 14 0 580.78 587.61 27.55 o 4 14 0 86.81 70.00 13.55 o 5 14 0 2605.28 2542.93 72.11 o 6 14 0 52.48 42.38 14.68 o 7 14 0 49.06 39.15 21.38 o 1 15 0 1807.20 1784.30 48.22 o 2 15 0 2281.50 2196.96 63.36 o 3 15 0 2398.38 2094.93 105.83 o 4 15 0 384.20 359.21 22.15 o 5 15 0 3.65 5.00 13.24 o 6 15 0 93.50 102.26 17.23 o 7 15 0 184.95 184.89 21.68 o 0 16 0 6011.54 5817.08 188.33 o 1 16 0 134.11 132.86 14.71 o 2 16 0 888.21 818.66 33.78 o 3 16 0 67.22 63.09 14.84 o 4 16 0 295.23 339.35 27.79 o 5 16 0 0.60 -15.57 19.68 o 6 16 0 112.41 79.74 17.03 o 7 16 0 23.78 41.49 19.53 o 1 17 0 312.82 295.06 21.82 o 2 17 0 6.60 4.49 13.15 o 3 17 0 371.57 310.01 26.53 o 4 17 0 0.63 -17.74 15.29 o 5 17 0 116.29 142.16 22.07 o 6 17 0 9.25 24.26 19.21 o 0 18 0 1435.17 1433.16 65.50 o 1 18 0 863.54 796.26 34.13 o 2 18 0 120.44 113.60 19.85 o 3 18 0 46.43 49.37 18.50 o 4 18 0 85.45 100.10 20.78 o 5 18 0 153.49 216.76 26.51 o 6 18 0 18.12 6.46 20.27 o 1 19 0 21.11 28.48 16.56 o 2 19 0 242.14 243.39 22.83 o 3 19 0 17.57 8.13 17.70 o 4 19 0 0.42 10.36 18.42 o 5 19 0 12.55 26.59 19.62 o 6 19 0 57.62 51.24 30.30 o 0 20 0 132.83 145.78 23.92 o 1 20 0 122.14 108.20 18.54 o 2 20 0 9.74 28.35 18.50 o 3 20 0 4.80 -11.53 17.68 o 4 20 0 8.69 7.98 21.37 o 5 20 0 0.46 2.73 20.30 o 1 21 0 25.31 23.48 16.36 o 2 21 0 8.10 24.95 18.65 o 3 21 0 38.39 -19.45 17.48 o 4 21 0 3.00 1.32 19.26 o 5 21 0 7.13 2.56 40.09 o 0 22 0 93.20 136.61 33.46 o 1 22 0 81.13 89.66 18.90 o 2 22 0 12.12 18.20 22.28 o 3 22 0 26.34 43.59 21.89 o 4 22 0 20.16 71.26 22.86 o 1 23 0 70.34 80.34 21.16 o 2 23 0 193.52 255.72 29.28 o 3 23 0 67.35 30.23 21.44 o 0 24 0 152.74 197.82 51.27 o 1 24 0 5.48 4.54 19.15 o 2 24 0 1.89 27.69 25.05 o -9 0 1 22.74 46.25 35.48 o -7 0 1 213.56 209.56 28.12 o -5 0 1 379.19 407.38 22.61 o -3 0 1 34492.48 36291.80 931.27 o -1 0 1 6424.90 6188.99 186.38 o 1 0 1 14361.03 14762.45 379.65 o 3 0 1 20484.37 21339.74 549.49 o 5 0 1 3.22 14.62 10.08 o 7 0 1 109.10 111.87 24.41 o 9 0 1 1.47 21.56 25.45 o -9 1 1 64.69 107.06 39.38 o -8 1 1 262.14 306.25 27.63 o -7 1 1 1.05 -7.92 11.20 o -6 1 1 235.85 205.27 13.45 o -5 1 1 1634.75 1664.90 35.72 o -4 1 1 2409.99 2462.99 52.23 o -3 1 1 1503.68 1611.73 32.41 o -2 1 1 12.63 28.25 3.07 o -1 1 1 963.53 943.65 18.30 o 0 1 1 6371.28 6801.45 124.01 o 1 1 1 64.25 96.68 3.16 o 2 1 1 22620.38 24688.40 477.54 o 3 1 1 4787.28 4909.57 98.36 o 4 1 1 17719.61 17895.94 351.07 o 5 1 1 1809.00 1823.37 45.63 o 6 1 1 1793.61 1790.62 64.80 o 7 1 1 1.43 9.71 11.99 o 8 1 1 108.90 102.67 18.00 o 9 1 1 40.25 63.24 19.00 o -9 2 1 7.26 74.96 36.40 o -8 2 1 315.07 355.36 25.15 o -7 2 1 15.82 5.16 9.50 o -6 2 1 1617.84 1677.05 43.45 o -5 2 1 19.68 35.42 7.49 o -4 2 1 2876.75 2716.80 53.38 o -3 2 1 439.77 354.12 10.07 o -2 2 1 33073.45 34649.64 628.64 o -1 2 1 51.41 44.70 2.31 o 0 2 1 236.88 233.61 6.46 o 1 2 1 1981.60 2158.05 43.03 o 2 2 1 38786.62 39371.80 713.76 o 3 2 1 147.30 115.12 5.59 o 4 2 1 3202.17 2974.46 58.05 o 5 2 1 82.52 100.97 10.09 o 6 2 1 1508.37 1454.39 43.40 o 7 2 1 0.49 7.42 13.79 o 8 2 1 418.02 465.76 29.69 o 9 2 1 6.66 20.38 17.78 o -9 3 1 81.05 166.13 33.14 o -8 3 1 102.33 127.58 16.91 o -7 3 1 285.22 261.28 16.27 o -6 3 1 773.06 857.92 24.87 o -5 3 1 75.55 97.28 9.27 o -4 3 1 2725.86 2518.92 49.87 o -3 3 1 2238.67 2355.31 48.96 o -2 3 1 259.39 278.30 7.70 o -1 3 1 1904.97 2169.23 40.98 o 0 3 1 43643.79 45201.16 879.34 o 1 3 1 16996.76 18300.87 332.60 o 2 3 1 8051.59 8455.68 165.66 o 3 3 1 22247.94 23642.84 430.52 o 4 3 1 1183.61 1154.70 25.40 o 5 3 1 2013.02 1940.87 43.93 o 6 3 1 1193.66 1130.27 36.40 o 7 3 1 125.23 133.12 17.04 o 8 3 1 26.44 66.08 16.58 o 9 3 1 101.15 123.22 24.51 o -9 4 1 10.69 57.88 28.41 o -8 4 1 17.49 -1.01 12.38 o -7 4 1 3.02 26.94 12.61 o -6 4 1 210.20 227.95 15.17 o -5 4 1 57.30 87.59 8.47 o -4 4 1 1815.54 1792.72 36.79 o -3 4 1 2566.48 2457.98 47.82 o -2 4 1 3855.70 4122.52 82.01 o -1 4 1 791.98 798.85 16.50 o 0 4 1 1306.10 1292.09 25.46 o 1 4 1 3218.67 3307.83 66.11 o 2 4 1 262.05 292.98 10.85 o 3 4 1 2794.52 2681.69 55.82 o 4 4 1 10.82 11.33 6.02 o 5 4 1 712.63 666.18 21.25 o 6 4 1 250.31 290.17 15.86 o 7 4 1 64.71 101.82 19.56 o 8 4 1 151.01 207.01 22.27 o 9 4 1 8.42 21.81 24.20 o -9 5 1 0.21 -9.13 33.43 o -8 5 1 59.32 60.46 14.72 o -7 5 1 4.01 -4.87 10.94 o -6 5 1 215.03 229.26 20.89 o -5 5 1 70.21 90.61 8.81 o -4 5 1 1019.15 1005.00 24.99 o -3 5 1 938.59 1010.83 22.03 o -2 5 1 1387.00 1507.27 30.16 o -1 5 1 1470.93 1605.01 31.47 o 0 5 1 101.17 94.68 4.25 o 1 5 1 1211.89 1150.03 23.60 o 2 5 1 1066.55 1011.98 23.04 o 3 5 1 429.39 465.27 18.91 o 4 5 1 519.99 563.09 17.04 o 5 5 1 182.26 212.12 11.50 o 6 5 1 83.57 74.57 15.00 o 7 5 1 119.70 149.28 22.17 o 8 5 1 71.43 94.67 18.20 o 9 5 1 10.19 27.79 20.10 o -8 6 1 92.78 103.49 15.92 o -7 6 1 109.69 148.57 15.41 o -6 6 1 1052.39 1037.89 28.68 o -5 6 1 142.22 139.73 12.20 o -4 6 1 417.46 440.30 17.72 o -3 6 1 7304.79 7131.82 142.41 o -2 6 1 290.82 386.39 10.39 o -1 6 1 8348.15 8591.96 169.80 o 0 6 1 1155.63 1099.85 22.89 o 1 6 1 173.55 166.92 6.91 o 2 6 1 836.53 727.98 17.64 o 3 6 1 3985.99 3809.82 78.02 o 4 6 1 32.71 32.58 6.33 o 5 6 1 446.67 481.83 19.06 o 6 6 1 1142.42 1222.83 35.73 o 7 6 1 24.66 12.09 12.40 o 8 6 1 118.03 132.56 23.30 o -8 7 1 25.54 38.31 18.62 o -7 7 1 0.48 -12.03 9.49 o -6 7 1 391.64 420.64 17.31 o -5 7 1 987.66 966.95 26.19 o -4 7 1 222.13 217.93 11.40 o -3 7 1 660.00 644.98 16.08 o -2 7 1 2527.94 2630.05 51.12 o -1 7 1 1047.81 894.73 21.50 o 0 7 1 19813.90 20183.28 391.70 o 1 7 1 2325.21 2008.56 39.93 o 2 7 1 4757.78 4664.73 94.15 o 3 7 1 120.84 110.40 10.07 o 4 7 1 38.80 50.83 7.23 o 5 7 1 1083.15 979.40 29.17 o 6 7 1 280.01 335.08 18.01 o 7 7 1 8.11 -2.11 11.65 o 8 7 1 27.89 5.60 16.39 o -8 8 1 35.61 45.48 18.61 o -7 8 1 277.89 306.20 20.77 o -6 8 1 124.02 126.55 14.16 o -5 8 1 1131.01 1087.63 28.75 o -4 8 1 21.32 34.08 6.67 o -3 8 1 196.93 256.24 10.13 o -2 8 1 1200.51 1217.03 26.15 o -1 8 1 2718.96 3134.14 65.33 o 0 8 1 236.80 192.44 8.99 o 1 8 1 1057.77 886.49 20.18 o 2 8 1 499.03 507.11 13.85 o 3 8 1 738.12 679.84 20.41 o 4 8 1 240.54 220.24 12.12 o 5 8 1 975.64 1053.16 31.42 o 6 8 1 12.41 9.17 9.86 o 7 8 1 414.22 391.21 22.65 o 8 8 1 25.51 20.36 18.31 o -8 9 1 7.91 2.20 14.98 o -7 9 1 27.29 10.75 12.61 o -6 9 1 34.08 41.02 11.89 o -5 9 1 61.62 72.82 10.05 o -4 9 1 81.54 77.52 8.35 o -3 9 1 0.50 0.70 5.33 o -2 9 1 1177.55 1038.86 23.53 o -1 9 1 967.57 860.20 22.14 o 0 9 1 5724.95 5467.79 109.42 o 1 9 1 458.52 441.30 12.86 o 2 9 1 610.63 571.31 15.61 o 3 9 1 137.08 134.60 9.01 o 4 9 1 1.09 5.21 6.66 o 5 9 1 16.03 20.30 10.08 o 6 9 1 2.74 15.99 10.19 o 7 9 1 60.77 67.67 15.28 o 8 9 1 26.83 59.87 21.00 o -8 10 1 29.80 8.58 19.54 o -7 10 1 66.11 81.50 15.10 o -6 10 1 780.81 748.65 43.88 o -5 10 1 77.20 90.91 11.16 o -4 10 1 314.51 302.60 15.33 o -3 10 1 30.85 43.50 8.14 o -2 10 1 233.53 235.01 9.47 o -1 10 1 40.91 62.05 6.94 o 0 10 1 90.25 95.21 5.83 o 1 10 1 132.07 127.75 7.34 o 2 10 1 967.75 850.38 20.97 o 3 10 1 430.49 348.19 18.30 o 4 10 1 181.19 206.00 13.67 o 5 10 1 4.29 8.57 11.89 o 6 10 1 624.92 648.30 36.39 o 7 10 1 174.13 207.40 38.20 o 8 10 1 14.48 -1.63 19.76 o -8 11 1 71.94 36.68 20.84 o -7 11 1 7.87 18.69 17.36 o -6 11 1 8.58 17.60 12.09 o -5 11 1 1319.54 1391.25 41.90 o -4 11 1 1080.22 1081.75 31.88 o -3 11 1 201.18 229.85 13.62 o -2 11 1 139.59 133.95 9.55 o -1 11 1 9638.33 9485.06 190.03 o 0 11 1 2334.50 2208.54 45.14 o 1 11 1 12780.52 12952.58 239.26 o 2 11 1 0.87 9.67 5.65 o 3 11 1 9.78 11.36 7.99 o 4 11 1 287.28 263.67 18.44 o 5 11 1 1233.49 1323.84 45.24 o 6 11 1 7.18 12.47 14.01 o 7 11 1 35.41 29.38 14.42 o 8 11 1 63.08 28.71 29.68 o -8 12 1 8.42 5.14 16.52 o -7 12 1 553.72 507.51 27.76 o -6 12 1 5.58 -8.07 11.79 o -5 12 1 234.46 251.15 18.46 o -4 12 1 55.16 71.64 10.97 o -3 12 1 4744.62 4538.83 103.36 o -2 12 1 1254.57 1287.02 32.25 o -1 12 1 2606.42 2568.99 56.79 o 0 12 1 478.56 543.93 17.99 o 1 12 1 4642.16 4589.31 95.72 o 2 12 1 25.72 55.97 12.29 o 3 12 1 5839.52 5735.62 128.05 o 4 12 1 37.90 52.58 13.60 o 5 12 1 102.19 109.13 15.09 o 6 12 1 47.97 59.30 14.60 o 7 12 1 522.32 525.53 35.07 o 8 12 1 24.76 1.72 19.93 o -7 13 1 40.39 57.39 19.62 o -6 13 1 233.80 237.80 20.18 o -5 13 1 303.03 267.06 32.75 o -4 13 1 286.99 312.93 19.83 o -3 13 1 543.51 482.78 20.53 o -2 13 1 941.24 924.85 26.13 o -1 13 1 246.59 268.32 13.03 o 0 13 1 4427.26 4277.16 98.19 o 1 13 1 28.36 19.68 9.22 o 2 13 1 55.46 41.95 10.10 o 3 13 1 2639.86 2678.45 65.54 o 4 13 1 596.50 650.69 27.82 o 5 13 1 927.18 821.85 33.10 o 6 13 1 152.26 179.09 19.18 o 7 13 1 1.32 7.21 17.62 o -7 14 1 37.59 2.53 14.31 o -6 14 1 166.56 183.52 19.13 o -5 14 1 25.74 25.35 12.93 o -4 14 1 708.35 705.19 27.04 o -3 14 1 173.24 152.03 13.45 o -2 14 1 2284.58 2266.99 57.06 o -1 14 1 206.68 202.24 14.73 o 0 14 1 716.99 718.37 25.75 o 1 14 1 13.97 7.68 9.61 o 2 14 1 4312.67 4465.11 114.40 o 3 14 1 189.94 195.09 16.53 o 4 14 1 226.15 304.22 28.91 o 5 14 1 0.37 -1.09 12.48 o 6 14 1 329.60 352.57 27.83 o 7 14 1 14.42 -4.48 15.69 o -7 15 1 0.30 -13.87 15.03 o -6 15 1 39.12 16.54 14.09 o -5 15 1 865.37 850.70 35.39 o -4 15 1 165.92 128.73 14.46 o -3 15 1 610.17 631.78 39.90 o -2 15 1 23.64 43.01 12.91 o -1 15 1 2307.58 2298.80 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