#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217319.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_2217319_Fobs loop_ _publ_author_name 'Laungani, Andy Ch.' 'Keller, Manfred' 'Breit, Bernhard' _publ_section_title ; \m-Bromido-dibromido-\m-hydroxido-bis[(4S)-2-halo-6-(4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine]dicopper(II) (halo: Cl/Br = 3:1) ; _journal_coeditor_code SK3162 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m24 _journal_page_last m25 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.985 _cell_angle_gamma 90.000 _cell_length_a 23.2485 _cell_length_b 7.9862 _cell_length_c 17.9187 _exptl_crystal_F_000 1668.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file sk3162Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mk380 - Laungani / Breit / AL505 - 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 521.72 _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' 'x+1/2, y+1/2, z' '-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 6 -10 0 181.15 154.42 111.74 o 5 -9 0 1392.68 1618.63 148.36 o 7 -9 0 599.50 668.06 118.14 o 9 -9 0 1754.73 1693.85 151.77 o 11 -9 0 940.09 770.91 120.87 o 13 -9 0 2145.50 1988.05 167.70 o 2 -8 0 3385.33 3914.44 193.93 o 4 -8 0 698.30 674.61 69.00 o 6 -8 0 919.97 1049.29 106.19 o 8 -8 0 111.40 190.11 111.53 o 10 -8 0 3069.80 2992.22 133.72 o 12 -8 0 2301.94 2104.28 110.97 o 14 -8 0 1546.07 1529.56 149.66 o 16 -8 0 2438.13 2116.74 361.34 o 1 -7 0 4991.17 5052.20 215.05 o 3 -7 0 1330.79 1307.36 74.53 o 5 -7 0 9402.98 9683.85 388.02 o 7 -7 0 7781.98 8327.28 481.63 o 9 -7 0 4105.92 4054.72 122.67 o 11 -7 0 4073.38 3912.41 104.41 o 13 -7 0 268.80 320.95 74.70 o 15 -7 0 1069.67 1054.07 101.57 o 17 -7 0 1026.10 886.66 105.03 o 19 -7 0 1957.71 2438.38 189.45 o 0 -6 0 97.49 162.71 76.26 o 2 -6 0 76.46 137.21 29.97 o 4 -6 0 3705.67 3530.81 119.38 o 6 -6 0 15216.29 15248.42 361.88 o 8 -6 0 12115.55 11911.63 258.01 o 10 -6 0 618.87 617.84 47.78 o 12 -6 0 20.59 25.68 26.97 o 14 -6 0 1504.00 1412.29 52.31 o 16 -6 0 361.87 403.64 40.76 o 18 -6 0 1841.46 1935.60 168.78 o 20 -6 0 5379.60 6170.83 370.99 o 1 -5 0 18879.52 18455.04 704.72 o 3 -5 0 23571.47 23196.68 552.09 o 5 -5 0 740.16 799.73 44.53 o 7 -5 0 11032.02 11152.76 204.10 o 9 -5 0 1283.88 1297.71 58.45 o 11 -5 0 14072.64 13606.41 455.27 o 13 -5 0 3635.53 3466.73 88.32 o 15 -5 0 241.44 325.53 40.88 o 17 -5 0 5249.53 5219.84 155.31 o 19 -5 0 5598.26 5231.11 200.27 o 21 -5 0 95.40 25.83 97.60 o 0 -4 0 68857.95 67334.91 2367.45 o 2 -4 0 17218.65 16503.31 362.14 o 4 -4 0 4249.32 4389.72 107.87 o 6 -4 0 23124.76 24532.72 427.05 o 8 -4 0 5889.62 6153.66 120.65 o 10 -4 0 10896.63 11139.93 211.61 o 12 -4 0 4705.56 4556.56 201.97 o 14 -4 0 28810.92 29563.71 727.33 o 16 -4 0 22340.45 23260.41 624.92 o 18 -4 0 298.89 335.58 50.08 o 20 -4 0 448.03 345.89 51.84 o 22 -4 0 1090.13 1045.75 128.76 o 1 -3 0 533.26 645.62 56.63 o 3 -3 0 17561.70 17088.94 290.29 o 5 -3 0 38865.27 40835.68 1033.03 o 7 -3 0 883.86 970.62 46.88 o 9 -3 0 32666.58 33981.19 797.68 o 11 -3 0 56134.39 57395.90 1640.71 o 13 -3 0 4795.21 4914.52 235.26 o 15 -3 0 4272.58 4002.20 103.00 o 17 -3 0 5382.73 5348.84 299.83 o 19 -3 0 6982.22 6926.21 232.22 o 21 -3 0 3947.01 3921.42 342.29 o 23 -3 0 1170.17 1373.33 144.81 o 0 -2 0 24884.66 24503.28 691.41 o 2 -2 0 66659.20 70011.52 1174.18 o 4 -2 0 87207.18 95598.81 2198.35 o 6 -2 0 88798.80 88651.82 2871.20 o 8 -2 0 122057.88 121986.12 5064.67 o 10 -2 0 15855.37 16436.60 323.51 o 12 -2 0 4781.85 5172.32 161.13 o 14 -2 0 6249.29 6345.25 144.10 o 16 -2 0 2948.92 2707.80 150.81 o 18 -2 0 8691.96 8745.95 560.56 o 20 -2 0 2997.57 3152.00 194.71 o 22 -2 0 19307.94 19823.08 1145.49 o 24 -2 0 3031.23 2872.29 201.63 o 1 -1 0 2396.84 2191.53 89.97 o 3 -1 0 16503.79 13961.97 574.16 o 5 -1 0 110257.34 117699.16 2554.84 o 7 -1 0 10688.51 11169.76 278.55 o 9 -1 0 1449.23 1430.96 53.30 o 11 -1 0 41685.88 43389.02 1070.01 o 13 -1 0 11166.32 11803.43 300.38 o 15 -1 0 1055.76 1028.39 67.04 o 17 -1 0 15381.18 15979.54 438.68 o 19 -1 0 19721.24 20864.88 762.42 o 21 -1 0 1797.62 1871.34 140.36 o 23 -1 0 91.87 220.75 154.41 o 25 -1 0 1916.32 1684.80 160.48 o 4 0 0 14338.42 15101.87 395.47 o 6 0 0 2343.86 2827.13 74.80 o 8 0 0 15843.37 17022.64 424.33 o 10 0 0 1194.61 1157.12 94.00 o 12 0 0 269.01 373.38 45.56 o 14 0 0 48409.62 50524.61 1262.30 o 16 0 0 44766.51 47437.40 1444.68 o 18 0 0 87.65 156.72 68.05 o 20 0 0 119.44 318.48 134.16 o 22 0 0 4376.93 4882.96 247.47 o 24 0 0 268.04 378.99 120.58 o 1 1 0 2475.49 2310.13 114.59 o 3 1 0 15267.73 15610.65 298.65 o 5 1 0 108161.79 113705.90 2880.61 o 7 1 0 10112.77 10603.82 258.23 o 9 1 0 1134.28 1066.73 45.98 o 11 1 0 44324.22 45769.52 1095.85 o 13 1 0 13565.52 13979.87 372.43 o 15 1 0 712.66 658.74 57.27 o 17 1 0 13693.52 13590.12 489.89 o 19 1 0 15942.22 10521.56 728.23 o 21 1 0 2029.80 2039.42 103.33 o 23 1 0 119.66 124.78 107.11 o 25 1 0 2099.07 2176.43 175.45 o 0 2 0 27523.74 26960.71 640.67 o 2 2 0 65993.05 67464.40 2979.49 o 4 2 0 88327.92 95472.45 3106.80 o 6 2 0 88586.91 91566.88 1745.78 o 8 2 0 124828.40 125930.66 3268.41 o 10 2 0 14700.52 15520.03 576.07 o 12 2 0 4475.95 4583.75 132.17 o 14 2 0 6401.79 6702.32 187.95 o 16 2 0 3686.46 3399.35 121.62 o 18 2 0 8353.85 8809.36 323.09 o 20 2 0 2776.17 2583.58 149.93 o 22 2 0 19468.43 19378.88 1101.78 o 24 2 0 2615.18 2490.22 180.38 o 1 3 0 489.76 545.79 24.44 o 3 3 0 17661.63 16847.78 532.15 o 5 3 0 38023.05 40332.61 1465.02 o 7 3 0 608.09 709.35 28.58 o 9 3 0 32481.25 33641.27 676.91 o 11 3 0 54035.23 56323.49 1530.20 o 13 3 0 5288.80 5335.56 150.54 o 15 3 0 3389.34 3301.72 110.80 o 17 3 0 5746.33 5869.15 224.09 o 19 3 0 6408.27 7044.67 309.79 o 21 3 0 3766.14 3768.57 168.41 o 23 3 0 1205.14 1067.40 125.23 o 25 3 0 3541.55 3491.95 239.75 o 0 4 0 68835.80 65638.04 2565.85 o 2 4 0 17138.88 16534.73 624.90 o 4 4 0 4447.89 4659.12 154.64 o 6 4 0 25577.20 26569.52 1289.52 o 8 4 0 7726.41 8347.20 185.55 o 10 4 0 12048.28 12276.83 326.48 o 12 4 0 4418.63 4438.12 136.51 o 14 4 0 28834.42 30944.53 965.32 o 16 4 0 21992.12 23645.16 764.54 o 18 4 0 240.98 313.20 79.66 o 20 4 0 472.45 376.16 88.64 o 22 4 0 1468.88 1219.52 123.61 o 24 4 0 1575.60 1476.55 169.98 o 1 5 0 19439.92 18369.18 447.56 o 3 5 0 22607.37 22502.54 758.95 o 5 5 0 807.43 946.78 37.88 o 7 5 0 10622.77 11201.84 408.31 o 9 5 0 838.17 900.33 53.68 o 11 5 0 11719.25 12158.17 419.64 o 13 5 0 3420.86 3418.74 127.98 o 15 5 0 255.54 244.43 75.79 o 17 5 0 5509.18 4617.56 972.47 o 19 5 0 5285.14 5119.06 274.63 o 21 5 0 107.96 125.64 59.94 o 0 6 0 10.74 4.53 15.42 o 2 6 0 139.51 146.79 17.63 o 4 6 0 3689.15 3596.03 120.10 o 6 6 0 15446.87 15691.80 441.65 o 8 6 0 11147.75 11923.47 865.43 o 10 6 0 565.50 541.30 28.97 o 12 6 0 7.50 54.58 27.69 o 14 6 0 2064.60 1938.12 90.59 o 16 6 0 291.62 151.95 51.37 o 18 6 0 1980.17 1853.70 97.21 o 20 6 0 5155.00 5132.76 231.15 o 1 7 0 4992.68 4864.95 171.96 o 3 7 0 1140.19 1125.99 52.01 o 5 7 0 9482.18 9528.51 372.98 o 7 7 0 8598.01 9025.35 453.64 o 9 7 0 5119.92 5740.68 136.38 o 11 7 0 4076.28 4504.66 224.45 o 13 7 0 202.03 214.64 31.90 o 15 7 0 928.29 816.01 59.54 o 17 7 0 761.61 792.20 89.80 o 19 7 0 2394.30 2492.02 156.77 o 0 8 0 6038.40 6748.40 331.07 o 2 8 0 3166.60 3374.80 121.39 o 4 8 0 746.03 639.02 33.05 o 6 8 0 879.50 799.72 44.45 o 8 8 0 116.62 121.63 29.05 o 10 8 0 3162.23 3114.14 89.64 o 12 8 0 2791.83 2856.42 102.25 o 14 8 0 2087.65 2302.12 176.95 o 16 8 0 2617.93 2525.56 148.20 o 1 9 0 5735.58 5966.11 191.58 o 3 9 0 1140.02 1126.25 52.15 o 5 9 0 1288.82 1215.94 56.58 o 7 9 0 469.13 497.42 50.62 o 9 9 0 1679.62 1596.40 75.42 o 11 9 0 850.86 848.04 111.03 o 13 9 0 2065.00 1991.26 174.50 o 0 10 0 63.98 71.12 62.12 o 2 10 0 74.79 73.27 51.83 o 4 10 0 1565.72 1517.77 64.17 o 6 10 0 155.98 192.04 59.14 o -6 -10 1 3496.31 3588.54 247.50 o 6 -10 1 6441.80 7228.91 439.31 o -13 -9 1 285.19 235.31 141.37 o -11 -9 1 6150.12 5595.04 369.85 o -9 -9 1 771.29 639.81 119.37 o -7 -9 1 244.23 114.32 100.86 o -5 -9 1 6848.66 6890.05 386.05 o 3 -9 1 6892.05 7709.74 408.40 o 5 -9 1 979.56 1116.01 132.98 o 7 -9 1 242.16 245.50 110.92 o 9 -9 1 2036.84 2183.34 196.40 o 11 -9 1 5894.60 4725.87 355.11 o -16 -8 1 10078.20 11687.87 638.71 o -14 -8 1 10926.09 10181.14 837.65 o -12 -8 1 3293.40 3053.64 375.82 o -10 -8 1 4185.21 4386.68 454.41 o -8 -8 1 7799.05 7676.24 317.36 o -6 -8 1 754.46 819.91 47.53 o -4 -8 1 3257.57 3268.13 107.67 o 2 -8 1 10685.08 11363.90 511.91 o 4 -8 1 1581.75 1514.63 68.99 o 6 -8 1 2389.78 2320.90 115.24 o 8 -8 1 2763.70 2390.99 191.35 o 10 -8 1 5268.12 4814.97 212.53 o 12 -8 1 1723.96 1364.16 166.94 o 14 -8 1 13549.80 11872.42 1715.10 o -19 -7 1 7446.90 8103.53 485.09 o -17 -7 1 2072.52 1762.75 212.79 o -15 -7 1 1411.84 1182.97 251.98 o -13 -7 1 6625.83 5752.65 678.08 o -11 -7 1 12707.07 13234.60 647.15 o -9 -7 1 2411.43 2289.20 78.97 o -7 -7 1 18845.07 18808.11 500.23 o -5 -7 1 3910.06 3756.73 118.31 o -3 -7 1 27965.50 30107.16 933.02 o 1 -7 1 980.47 1055.46 138.97 o 3 -7 1 14552.70 14363.64 755.20 o 5 -7 1 674.05 681.91 41.93 o 7 -7 1 2980.38 2863.99 136.14 o 9 -7 1 1249.34 1249.77 46.75 o 11 -7 1 7944.12 7691.22 368.05 o 13 -7 1 151.94 161.48 48.67 o 15 -7 1 463.14 453.77 72.95 o 17 -7 1 7317.89 6211.05 1215.79 o -20 -6 1 1430.40 1305.99 125.24 o -18 -6 1 4958.19 4674.50 287.53 o -16 -6 1 378.74 356.93 53.19 o -14 -6 1 3445.81 3231.88 158.40 o -12 -6 1 3789.78 3698.56 114.58 o -10 -6 1 2797.90 2548.21 120.26 o -8 -6 1 75814.46 75125.20 2059.49 o -6 -6 1 32531.69 32976.82 832.92 o -4 -6 1 7846.90 8183.44 186.72 o -2 -6 1 6527.03 6951.70 198.02 o 0 -6 1 3532.49 3502.75 179.03 o 2 -6 1 363.30 410.18 28.05 o 4 -6 1 4767.52 4772.29 160.46 o 6 -6 1 11794.22 11616.74 270.45 o 8 -6 1 15122.36 14665.92 359.57 o 10 -6 1 4595.81 4316.27 144.84 o 12 -6 1 70.60 58.30 26.27 o 14 -6 1 4942.33 4612.70 231.18 o 16 -6 1 30.31 44.63 44.53 o 18 -6 1 4310.17 4903.07 273.84 o 20 -6 1 2310.92 2232.04 167.30 o -23 -5 1 73.03 -28.54 210.14 o -21 -5 1 2586.11 2586.81 172.63 o -19 -5 1 8299.56 7896.31 389.25 o -17 -5 1 940.20 932.35 52.04 o -15 -5 1 15435.02 15257.87 715.85 o -13 -5 1 678.25 635.74 43.25 o -11 -5 1 30775.80 29464.37 978.58 o -9 -5 1 4886.56 4633.31 92.12 o -7 -5 1 264.70 301.23 20.12 o -5 -5 1 35025.14 34357.77 798.17 o -3 -5 1 23725.83 23207.17 527.81 o -1 -5 1 20202.41 20978.45 470.51 o 1 -5 1 14208.07 14111.90 406.79 o 3 -5 1 7229.10 7307.87 275.83 o 5 -5 1 17274.33 17528.59 285.59 o 7 -5 1 1389.80 1349.69 52.38 o 9 -5 1 12850.84 12902.77 252.67 o 11 -5 1 30779.89 32929.35 821.79 o 13 -5 1 654.44 667.37 67.76 o 15 -5 1 9019.77 8655.80 270.32 o 17 -5 1 418.00 422.87 52.60 o 19 -5 1 1114.80 1155.90 125.37 o 21 -5 1 297.76 329.10 108.34 o -24 -4 1 1378.40 1403.72 182.35 o -22 -4 1 1979.18 2061.08 160.76 o -20 -4 1 1601.99 1385.31 65.27 o -18 -4 1 997.36 897.33 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806.38 o -5 -3 1 7323.22 7817.84 170.86 o -3 -3 1 14883.07 14814.73 369.82 o -1 -3 1 785.76 1135.12 50.78 o 1 -3 1 22196.49 19918.26 735.40 o 3 -3 1 66144.54 65832.12 1265.90 o 5 -3 1 9319.74 9843.98 181.58 o 7 -3 1 57493.74 60601.13 1079.28 o 9 -3 1 22131.69 22636.39 399.62 o 11 -3 1 4111.38 4108.19 83.44 o 13 -3 1 10589.43 10574.63 227.14 o 15 -3 1 1484.20 1449.20 52.08 o 17 -3 1 10151.77 9595.02 642.63 o 19 -3 1 3445.48 3330.73 221.14 o 21 -3 1 2597.14 2617.09 162.29 o 23 -3 1 4122.54 4096.68 278.58 o -24 -2 1 861.99 835.75 129.98 o -22 -2 1 5065.28 5177.23 260.19 o -20 -2 1 6534.46 6925.01 646.41 o -18 -2 1 2514.27 2439.42 106.66 o -16 -2 1 148.32 89.82 39.00 o -14 -2 1 3096.24 3132.73 79.95 o -12 -2 1 2434.05 2578.35 93.11 o -10 -2 1 2685.45 2725.85 156.09 o -8 -2 1 5866.11 5964.29 133.96 o -6 -2 1 15625.38 16467.58 700.67 o -4 -2 1 43888.09 46820.47 1387.71 o -2 -2 1 22075.71 22655.79 805.32 o 0 -2 1 15283.04 14764.52 405.42 o 2 -2 1 84541.38 83903.23 2583.83 o 4 -2 1 41662.65 43578.81 734.23 o 6 -2 1 29302.81 30236.28 495.27 o 8 -2 1 27467.27 26791.21 549.80 o 10 -2 1 2684.49 2700.65 79.56 o 12 -2 1 927.52 874.18 35.03 o 14 -2 1 456.43 462.60 50.25 o 16 -2 1 1567.50 1468.53 100.43 o 18 -2 1 540.80 557.44 50.53 o 20 -2 1 12977.10 13675.98 777.78 o 22 -2 1 4384.85 4464.12 271.14 o 24 -2 1 750.37 675.70 176.33 o -25 -1 1 1736.16 1842.62 158.30 o -23 -1 1 2751.09 2689.36 168.29 o -21 -1 1 4.13 -25.83 190.16 o -19 -1 1 950.53 848.15 64.47 o -17 -1 1 7148.36 7181.37 312.83 o -15 -1 1 19952.13 19816.29 747.60 o -13 -1 1 11067.92 11531.87 494.60 o -11 -1 1 7303.71 7386.52 151.81 o -9 -1 1 24805.27 23446.93 473.16 o -7 -1 1 26259.58 26059.82 534.17 o -5 -1 1 48932.33 51146.14 1122.97 o -3 -1 1 16774.90 17715.87 777.14 o -1 -1 1 83725.02 2297.55 38039.79 o 1 -1 1 70414.98 64187.63 5283.91 o 3 -1 1 1630.76 1843.98 54.89 o 5 -1 1 6539.99 6505.37 140.12 o 7 -1 1 5397.77 5774.69 157.52 o 9 -1 1 4297.06 3893.48 104.25 o 11 -1 1 13804.62 14425.85 465.85 o 13 -1 1 4750.59 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