#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215136.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_2215136_Fobs loop_ _publ_author_name 'Ma, Ji-Cheng' 'Yang, Jin' 'Ma, Jian-Fang' _publ_section_title ; Chlorido[2,4-dibromo-6-(2-pyridylmethylaminomethyl)phenolato]copper(II) ; _journal_coeditor_code HB2515 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2431 _journal_volume 63 _journal_year 2007 _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 99.179 _cell_angle_gamma 90.000 _cell_length_a 13.4468 _cell_length_b 16.6284 _cell_length_c 6.8805 _exptl_crystal_F_000 908.00 _reflns_d_resolution_high 0.7524 _[local]_cod_data_source_file hb2515Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.24 _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 2 0 0 227.58 224.19 11.23 o 3 0 0 17092.56 15816.92 394.16 o 4 0 0 8585.38 8333.95 271.48 o 5 0 0 414.80 526.12 27.24 o 6 0 0 3170.15 3356.04 148.08 o 7 0 0 7096.64 6969.23 185.96 o 8 0 0 1694.53 1745.79 149.94 o 9 0 0 261.57 282.07 54.42 o 10 0 0 21.29 -47.07 47.07 o 11 0 0 8094.62 7866.58 316.26 o 12 0 0 148.33 139.77 63.20 o 13 0 0 2254.84 2371.78 146.51 o 14 0 0 409.56 429.91 87.04 o 15 0 0 1683.26 1876.50 140.13 o 16 0 0 137.44 186.72 92.70 o 1 1 0 12796.67 12884.79 202.90 o 2 1 0 5997.38 5610.39 115.99 o 3 1 0 8082.29 7462.15 133.86 o 4 1 0 21506.79 19286.22 339.89 o 5 1 0 4646.33 4006.83 77.25 o 6 1 0 888.55 786.73 25.03 o 7 1 0 16106.00 13851.69 598.87 o 8 1 0 5327.83 4929.86 109.65 o 9 1 0 3779.56 3385.00 87.40 o 10 1 0 150.24 170.99 38.99 o 11 1 0 640.44 709.04 57.41 o 12 1 0 113.61 137.98 46.73 o 13 1 0 178.96 230.38 52.02 o 14 1 0 9.18 30.01 52.14 o 15 1 0 831.44 991.11 119.31 o 16 1 0 19.97 100.43 96.67 o 0 2 0 41584.63 50935.89 1265.70 o 1 2 0 127.57 155.97 6.64 o 2 2 0 19369.23 18512.06 607.11 o 3 2 0 480.40 386.48 13.50 o 4 2 0 35.74 24.11 11.07 o 5 2 0 2442.93 2064.28 44.78 o 6 2 0 3.71 17.53 14.38 o 7 2 0 3.46 -10.54 15.58 o 8 2 0 384.15 396.81 28.11 o 9 2 0 3895.71 3568.61 91.12 o 10 2 0 2694.61 2570.91 108.23 o 11 2 0 46.74 19.57 40.00 o 12 2 0 1.52 58.02 46.23 o 13 2 0 2002.05 2179.71 102.02 o 14 2 0 106.62 92.29 73.26 o 15 2 0 264.04 264.67 62.47 o 16 2 0 69.78 204.41 65.16 o 1 3 0 648.31 732.95 24.33 o 2 3 0 10752.38 11028.02 210.23 o 3 3 0 20510.12 20086.49 316.72 o 4 3 0 722.95 797.74 21.92 o 5 3 0 8988.71 8228.48 135.16 o 6 3 0 9800.79 8440.71 139.40 o 7 3 0 25.06 32.34 13.83 o 8 3 0 793.31 719.99 37.93 o 9 3 0 5189.96 4823.53 119.38 o 10 3 0 1241.34 1222.26 67.90 o 11 3 0 1482.63 1468.06 78.83 o 12 3 0 84.87 72.46 46.29 o 13 3 0 207.60 251.13 54.62 o 14 3 0 524.09 751.23 100.77 o 15 3 0 0.64 33.72 56.72 o 16 3 0 44.16 38.35 93.06 o 0 4 0 13453.97 16763.52 425.58 o 1 4 0 3275.62 3748.22 74.28 o 2 4 0 1141.17 1179.52 27.61 o 3 4 0 58.99 54.38 12.33 o 4 4 0 1333.53 1209.67 28.66 o 5 4 0 30732.59 28823.68 454.85 o 6 4 0 10146.05 9433.91 155.77 o 7 4 0 4040.91 3521.52 80.66 o 8 4 0 6185.45 5143.89 92.11 o 9 4 0 207.08 186.36 22.75 o 10 4 0 5582.04 5189.05 127.49 o 11 4 0 182.57 261.11 48.23 o 12 4 0 25.30 -6.59 46.62 o 13 4 0 11.60 29.70 49.67 o 14 4 0 38.18 128.89 57.67 o 15 4 0 135.50 269.70 81.08 o 16 4 0 105.91 165.34 78.73 o 1 5 0 28938.10 34013.52 913.58 o 2 5 0 2322.73 2958.50 60.89 o 3 5 0 14485.40 15113.14 369.34 o 4 5 0 6599.38 5993.53 102.98 o 5 5 0 5731.38 5176.28 90.47 o 6 5 0 124.08 144.38 19.58 o 7 5 0 3048.36 2825.77 57.37 o 8 5 0 449.85 429.75 23.92 o 9 5 0 482.40 516.35 30.19 o 10 5 0 6785.80 6496.82 153.93 o 11 5 0 243.60 161.90 68.92 o 12 5 0 2974.03 2941.69 114.98 o 13 5 0 114.90 141.48 55.24 o 14 5 0 346.60 378.75 65.53 o 15 5 0 75.48 58.23 91.01 o 16 5 0 271.59 383.34 74.44 o 0 6 0 2803.34 3182.18 100.04 o 1 6 0 8493.42 10597.66 342.57 o 2 6 0 7125.55 7957.44 133.45 o 3 6 0 10547.81 11290.66 184.83 o 4 6 0 699.66 716.43 25.49 o 5 6 0 9295.19 9086.02 151.62 o 6 6 0 4959.87 4556.74 83.23 o 7 6 0 2245.80 1990.17 56.34 o 8 6 0 16293.85 14833.45 243.56 o 9 6 0 3420.95 3094.53 81.53 o 10 6 0 119.43 121.06 33.39 o 11 6 0 550.52 597.10 60.37 o 12 6 0 333.90 393.24 60.07 o 13 6 0 938.18 1011.57 79.44 o 14 6 0 258.53 296.25 64.95 o 15 6 0 116.24 212.23 75.24 o 16 6 0 62.48 126.96 89.51 o 1 7 0 23201.83 26744.72 924.08 o 2 7 0 1117.85 1324.47 44.50 o 3 7 0 2745.00 3129.58 66.51 o 4 7 0 1705.89 1563.59 60.64 o 5 7 0 3329.30 3192.56 63.66 o 6 7 0 515.01 556.43 26.29 o 7 7 0 314.92 338.48 30.91 o 8 7 0 90.13 69.24 21.61 o 9 7 0 9.26 -12.62 30.08 o 10 7 0 1488.64 1437.37 51.77 o 11 7 0 1.62 -0.38 45.33 o 12 7 0 1326.69 1384.49 90.17 o 13 7 0 55.90 35.82 54.61 o 14 7 0 202.77 245.68 66.01 o 15 7 0 128.26 226.43 69.52 o 16 7 0 445.20 799.26 89.76 o 0 8 0 167.66 362.49 51.65 o 1 8 0 1724.34 1844.44 83.32 o 2 8 0 8289.70 9906.87 290.07 o 3 8 0 215.59 176.72 20.47 o 4 8 0 639.75 652.14 28.32 o 5 8 0 365.70 363.19 24.16 o 6 8 0 1293.09 1198.19 38.51 o 7 8 0 364.51 344.49 26.82 o 8 8 0 30.98 35.95 22.12 o 9 8 0 127.88 117.67 27.88 o 10 8 0 771.05 883.08 82.38 o 11 8 0 143.35 196.02 51.26 o 12 8 0 30.38 79.43 52.70 o 13 8 0 220.06 183.27 61.08 o 14 8 0 2.93 50.19 62.49 o 15 8 0 35.20 12.27 66.49 o 16 8 0 45.40 17.70 97.88 o 1 9 0 251.92 339.93 35.16 o 2 9 0 7445.37 8057.21 189.59 o 3 9 0 1354.78 1500.55 65.68 o 4 9 0 330.11 413.94 27.85 o 5 9 0 10890.36 11365.82 253.09 o 6 9 0 7518.88 7278.62 129.81 o 7 9 0 1923.60 1839.98 58.60 o 8 9 0 1315.97 1282.27 44.16 o 9 9 0 767.66 823.72 43.45 o 10 9 0 1071.54 1072.27 79.58 o 11 9 0 308.91 280.41 55.77 o 12 9 0 17.81 9.60 81.80 o 13 9 0 82.25 116.09 61.84 o 14 9 0 140.90 198.11 74.94 o 15 9 0 29.27 62.61 84.21 o 0 10 0 4123.18 5248.60 237.89 o 1 10 0 5573.26 6401.86 156.83 o 2 10 0 9874.20 10523.64 238.36 o 3 10 0 115.76 143.25 28.22 o 4 10 0 45.67 31.42 23.11 o 5 10 0 89.02 48.03 23.85 o 6 10 0 313.19 410.83 30.55 o 7 10 0 605.41 641.71 35.43 o 8 10 0 1316.11 1304.08 55.14 o 9 10 0 1207.96 1259.50 51.95 o 10 10 0 583.54 599.58 48.51 o 11 10 0 146.89 118.97 52.69 o 12 10 0 1.65 13.79 55.80 o 13 10 0 1000.21 1219.13 91.33 o 14 10 0 17.17 94.16 66.65 o 15 10 0 197.54 294.03 118.04 o 1 11 0 409.20 428.33 72.08 o 2 11 0 180.71 194.53 39.23 o 3 11 0 9941.90 11409.93 220.82 o 4 11 0 6149.72 6527.34 231.49 o 5 11 0 482.01 528.08 34.40 o 6 11 0 423.37 459.17 33.42 o 7 11 0 1354.26 1397.77 54.92 o 8 11 0 315.00 332.93 36.97 o 9 11 0 565.50 602.25 43.21 o 10 11 0 1131.70 1036.54 79.97 o 11 11 0 149.20 180.28 57.98 o 12 11 0 127.92 68.35 57.97 o 13 11 0 133.48 75.26 64.06 o 14 11 0 123.74 86.27 69.08 o 15 11 0 106.13 103.13 76.18 o 0 12 0 12227.76 13531.73 532.84 o 1 12 0 3344.69 3537.79 134.90 o 2 12 0 536.37 673.85 53.36 o 3 12 0 1343.00 1560.20 59.08 o 4 12 0 664.03 746.47 40.33 o 5 12 0 534.66 586.25 37.86 o 6 12 0 3116.67 3127.95 74.93 o 7 12 0 687.98 655.87 40.10 o 8 12 0 509.41 513.82 53.90 o 9 12 0 60.25 95.13 35.48 o 10 12 0 679.77 708.21 56.17 o 11 12 0 1283.30 1297.73 86.36 o 12 12 0 165.15 125.57 86.92 o 13 12 0 26.32 23.48 91.86 o 14 12 0 18.92 141.82 100.77 o 1 13 0 208.48 255.42 62.73 o 2 13 0 1163.45 1435.69 111.22 o 3 13 0 4648.95 4863.70 139.07 o 4 13 0 668.03 741.71 59.69 o 5 13 0 1129.73 1254.84 59.26 o 6 13 0 3.87 -26.51 34.50 o 7 13 0 842.65 826.78 72.83 o 8 13 0 700.94 644.21 100.42 o 9 13 0 117.49 190.56 56.44 o 10 13 0 1.39 19.25 52.69 o 11 13 0 5.39 -27.33 75.72 o 12 13 0 46.18 65.85 84.63 o 0 14 0 2746.41 3182.72 192.74 o 1 14 0 94.56 102.72 63.56 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71.34 o 14 1 1 4.96 9.98 77.23 o 15 1 1 12.40 36.89 61.55 o 16 1 1 124.25 142.03 71.12 o -17 2 1 133.31 279.78 103.17 o -16 2 1 27.31 78.88 58.56 o -15 2 1 314.81 387.33 62.93 o -14 2 1 4.34 31.04 48.54 o -13 2 1 2849.73 3014.36 203.28 o -12 2 1 149.65 134.63 44.99 o -11 2 1 8.93 -17.65 48.58 o -10 2 1 31.32 39.48 34.08 o -9 2 1 10.85 -10.62 44.60 o -8 2 1 6985.75 5853.35 130.87 o -7 2 1 1817.81 1744.24 72.25 o -6 2 1 17554.43 14389.82 296.87 o -5 2 1 1041.72 835.95 29.32 o -4 2 1 498.93 481.47 22.74 o -3 2 1 5544.13 4963.12 226.30 o -2 2 1 48585.37 44386.43 782.67 o -1 2 1 169.40 214.49 11.68 o 0 2 1 684.31 681.58 28.36 o 1 2 1 814.96 867.14 47.90 o 2 2 1 11783.48 11962.05 402.44 o 3 2 1 599.25 600.91 17.78 o 4 2 1 1262.82 1277.35 28.61 o 5 2 1 9655.46 9020.40 148.31 o 6 2 1 7785.19 8337.15 167.96 o 7 2 1 1986.99 2028.81 51.26 o 8 2 1 4729.64 4601.07 96.87 o 9 2 1 10262.79 9894.38 189.48 o 10 2 1 94.54 103.66 32.41 o 11 2 1 482.31 446.47 56.25 o 12 2 1 8.20 82.06 48.47 o 13 2 1 534.28 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