#------------------------------------------------------------------------------ #$Date: 2018-07-24 09:42:12 +0300 (Tue, 24 Jul 2018) $ #$Revision: 209231 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108271.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_2108271 _cell_angle_alpha 90.000 _cell_angle_beta 124.277 _cell_angle_gamma 90.000 _cell_length_a 24.4539 _cell_length_b 6.1680 _cell_length_c 16.2352 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file aw5010HxBR4sup13.hkl _cod_data_source_block HxBR4 _shelx_title ' HXBR4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 413.98 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 161.41 161.09 11.53 o 6 0 0 1517.82 1473.04 76.64 o 8 0 0 15258.84 16438.17 771.55 o 10 0 0 3995.08 3214.47 99.46 o 12 0 0 34371.81 40080.26 1433.18 o 14 0 0 29610.04 28691.73 865.90 o 16 0 0 13610.25 13611.32 414.48 o 18 0 0 7913.29 7317.88 226.30 o 20 0 0 49.76 90.10 25.89 o 22 0 0 5528.51 5553.22 252.60 o 24 0 0 6412.09 6403.52 298.71 o 26 0 0 6431.08 6258.28 859.60 o 28 0 0 6004.16 5820.05 390.67 o 1 1 0 15579.09 15597.31 324.77 o 3 1 0 5634.65 5932.26 137.00 o 5 1 0 542.92 517.79 15.67 o 7 1 0 567.26 449.40 13.76 o 9 1 0 206.56 125.62 6.69 o 11 1 0 12797.20 13692.18 293.36 o 13 1 0 7036.59 6907.98 139.28 o 15 1 0 6438.70 6624.30 134.81 o 17 1 0 97.84 109.38 11.58 o 19 1 0 92.99 72.11 13.95 o 21 1 0 799.47 752.99 41.03 o 23 1 0 2042.93 2189.08 100.81 o 25 1 0 1505.86 1405.61 66.21 o 27 1 0 1397.51 1709.37 156.96 o 0 2 0 3674.45 3914.05 155.87 o 2 2 0 17486.08 18361.34 389.99 o 4 2 0 5877.95 6178.73 132.32 o 6 2 0 414.85 582.09 16.90 o 8 2 0 3953.66 4242.04 92.08 o 10 2 0 5507.43 5277.46 131.96 o 12 2 0 5552.86 5569.00 145.16 o 14 2 0 1717.59 1638.94 37.38 o 16 2 0 1171.15 1197.44 33.41 o 18 2 0 687.22 702.03 31.22 o 20 2 0 1242.07 1221.91 64.01 o 22 2 0 1935.32 1978.66 82.48 o 24 2 0 1475.16 1535.29 93.76 o 26 2 0 1015.60 824.39 63.76 o 28 2 0 337.69 375.39 66.29 o 1 3 0 27776.95 29076.97 648.04 o 3 3 0 18180.84 18715.25 397.85 o 5 3 0 660.83 586.40 15.53 o 7 3 0 361.46 366.25 15.24 o 9 3 0 9185.93 9174.53 245.07 o 11 3 0 13496.31 13276.70 307.59 o 13 3 0 29888.73 29075.16 671.38 o 15 3 0 9878.32 9929.28 215.87 o 17 3 0 104.00 88.57 18.57 o 19 3 0 80.84 104.39 18.57 o 21 3 0 8102.61 8154.81 189.99 o 23 3 0 3652.21 3919.20 166.74 o 25 3 0 2701.28 2559.63 130.72 o 27 3 0 3766.93 4215.28 223.04 o 0 4 0 8531.08 8597.54 341.26 o 2 4 0 1103.60 1102.15 28.04 o 4 4 0 6510.76 6926.07 176.98 o 6 4 0 44.53 62.71 5.29 o 8 4 0 1300.48 1203.93 33.47 o 10 4 0 4059.44 4160.90 100.56 o 12 4 0 5453.62 5130.31 123.59 o 14 4 0 59.28 84.93 14.73 o 16 4 0 3527.84 3078.94 88.77 o 18 4 0 0.88 8.85 19.57 o 20 4 0 102.33 122.58 31.31 o 22 4 0 839.17 894.62 51.76 o 24 4 0 1508.70 1467.66 74.98 o 1 5 0 3965.98 4089.46 118.17 o 3 5 0 424.10 382.32 18.83 o 5 5 0 307.71 285.74 13.31 o 7 5 0 169.42 192.40 13.95 o 9 5 0 5096.07 5117.41 116.75 o 11 5 0 298.66 272.92 16.11 o 13 5 0 4474.21 4319.94 107.59 o 15 5 0 944.06 1048.24 49.01 o 17 5 0 3.86 -3.94 21.35 o 19 5 0 200.80 181.51 28.87 o 21 5 0 538.45 489.70 40.29 o 23 5 0 535.85 510.72 45.83 o 0 6 0 11604.51 12408.93 492.97 o 2 6 0 7765.43 7801.67 221.55 o 4 6 0 910.96 946.38 37.47 o 6 6 0 91.33 97.89 13.22 o 8 6 0 2331.49 2418.72 86.91 o 10 6 0 5003.76 4816.22 117.77 o 12 6 0 4761.31 4901.94 131.81 o 14 6 0 5367.18 5011.60 171.88 o 16 6 0 906.19 844.30 52.45 o 18 6 0 2.17 -30.24 30.24 o 20 6 0 527.18 549.34 45.86 o 1 7 0 1156.59 1184.57 49.12 o 3 7 0 1167.31 1120.57 47.18 o 5 7 0 18.35 37.00 16.01 o 7 7 0 3.23 -15.46 24.16 o 9 7 0 513.26 468.76 60.00 o 11 7 0 677.54 634.03 40.45 o 13 7 0 1523.43 1374.97 198.92 o 15 7 0 484.43 489.03 68.84 o 17 7 0 36.91 -30.24 44.64 o 0 8 0 584.03 571.92 47.32 o 2 8 0 308.84 307.70 28.70 o 4 8 0 509.28 485.54 41.26 o 6 8 0 1.28 21.52 34.35 o 8 8 0 686.75 756.00 49.83 o 10 8 0 327.69 285.39 40.72 o 12 8 0 283.12 269.79 43.16 o -29 1 1 732.59 653.81 63.69 o -27 1 1 43.71 54.11 30.61 o -25 1 1 2517.04 2600.53 97.19 o -23 1 1 7504.75 7684.55 425.89 o -21 1 1 15547.86 16715.58 569.23 o -19 1 1 1999.65 2063.36 59.72 o -17 1 1 1783.68 1694.11 42.25 o -15 1 1 518.27 553.55 17.34 o -13 1 1 7445.57 7188.88 168.46 o -11 1 1 25008.29 24379.92 693.95 o -9 1 1 34273.84 33691.51 776.53 o -7 1 1 12749.65 12874.50 325.80 o -5 1 1 5777.41 5956.83 137.11 o -3 1 1 8138.58 8329.01 167.91 o -1 1 1 732.28 842.56 19.76 o 1 1 1 47777.25 42902.58 1371.72 o 3 1 1 49578.25 45204.89 938.33 o 5 1 1 51109.38 50047.84 1219.39 o 7 1 1 4967.17 5077.30 109.44 o 9 1 1 6345.91 7675.24 193.98 o 11 1 1 3487.25 3208.75 73.27 o 13 1 1 21540.59 21581.85 428.19 o 15 1 1 8762.27 8900.98 241.43 o 17 1 1 8335.20 8906.70 211.00 o 19 1 1 1989.31 1871.71 85.84 o 21 1 1 83.49 51.64 20.58 o 23 1 1 2538.95 2684.80 98.59 o 25 1 1 3233.01 3421.74 124.54 o 27 1 1 2029.14 2010.39 119.83 o -28 2 1 328.67 368.30 56.88 o -26 2 1 2044.34 2128.43 87.92 o -24 2 1 4449.58 4368.18 145.74 o -22 2 1 5821.32 5867.79 163.69 o -20 2 1 6693.22 6872.04 188.75 o -18 2 1 2109.83 2034.00 53.99 o -16 2 1 948.80 837.38 29.59 o -14 2 1 3376.70 3216.28 67.24 o -12 2 1 11923.44 10825.67 232.71 o -10 2 1 32317.02 32154.21 879.14 o -8 2 1 32038.76 33308.61 767.92 o -6 2 1 3033.61 2890.68 67.97 o -4 2 1 516.13 540.86 13.50 o -2 2 1 136.97 159.72 8.93 o 0 2 1 40160.07 40353.49 857.00 o 2 2 1 40773.32 39120.60 877.65 o 4 2 1 15565.49 15912.82 367.86 o 6 2 1 15975.32 16610.15 408.56 o 8 2 1 4.83 9.66 3.70 o 10 2 1 5638.75 5674.73 123.34 o 12 2 1 3669.63 3565.54 83.46 o 14 2 1 10651.97 10682.73 215.30 o 16 2 1 21876.35 22048.29 497.68 o 18 2 1 1805.62 1841.11 56.29 o 20 2 1 996.03 1068.33 48.98 o 22 2 1 1093.52 1209.62 56.80 o 24 2 1 4352.99 4518.26 153.04 o 26 2 1 2129.45 2090.61 263.10 o -27 3 1 11.57 -46.74 46.74 o -25 3 1 0.67 -37.81 37.81 o -23 3 1 275.23 302.45 29.94 o -21 3 1 163.96 197.62 21.03 o -19 3 1 160.99 139.62 20.87 o -17 3 1 260.21 209.02 9.75 o -15 3 1 782.79 816.35 33.01 o -13 3 1 1116.95 1267.87 36.21 o -11 3 1 1139.23 1238.30 34.26 o -9 3 1 14.16 25.33 7.75 o -7 3 1 588.02 546.60 20.10 o -5 3 1 556.88 613.37 14.25 o -3 3 1 22.35 65.26 7.10 o -1 3 1 60.42 68.69 5.07 o 1 3 1 975.99 1186.01 26.61 o 3 3 1 36.29 88.17 5.36 o 5 3 1 1700.95 1966.18 48.33 o 7 3 1 5296.40 5468.08 128.28 o 9 3 1 798.00 877.01 26.39 o 11 3 1 775.71 714.49 27.70 o 13 3 1 613.05 533.38 28.90 o 15 3 1 140.43 147.82 12.59 o 17 3 1 915.43 840.52 38.54 o 19 3 1 122.79 79.32 28.54 o 21 3 1 61.25 69.76 33.78 o 23 3 1 0.12 -6.97 36.31 o 25 3 1 280.28 352.39 106.33 o -26 4 1 321.79 267.03 40.47 o -24 4 1 3318.24 3299.88 123.55 o -22 4 1 3528.53 3668.14 129.18 o -20 4 1 3666.27 3797.01 143.73 o -18 4 1 1660.64 1561.35 63.71 o -16 4 1 235.85 237.72 17.45 o -14 4 1 342.37 314.17 17.30 o -12 4 1 10874.38 11263.59 263.69 o -10 4 1 9418.43 9831.18 216.44 o -8 4 1 19395.47 19330.74 422.17 o -6 4 1 3597.22 3288.34 72.33 o -4 4 1 86.17 114.49 7.81 o -2 4 1 3842.67 3556.13 86.95 o 0 4 1 14138.97 15216.43 424.09 o 2 4 1 13385.37 14347.75 306.40 o 4 4 1 11704.74 11994.44 256.50 o 6 4 1 2809.36 2877.79 74.76 o 8 4 1 799.02 666.76 23.28 o 10 4 1 1304.00 1221.95 36.12 o 12 4 1 5356.03 5461.77 131.25 o 14 4 1 8985.86 8814.67 208.44 o 16 4 1 6527.29 5801.21 195.61 o 18 4 1 2645.71 2895.23 112.60 o 20 4 1 109.53 116.16 26.96 o 22 4 1 709.43 624.15 42.93 o 24 4 1 1636.51 1674.45 120.43 o -23 5 1 1456.90 1394.47 78.70 o -21 5 1 4135.37 4281.84 148.64 o -19 5 1 1315.64 1358.69 63.27 o -17 5 1 679.26 640.98 38.97 o -15 5 1 90.52 95.20 18.70 o -13 5 1 9776.30 9941.98 221.35 o -11 5 1 7926.06 7859.27 185.89 o -9 5 1 3679.74 3716.99 85.79 o -7 5 1 4151.83 4095.73 101.89 o -5 5 1 4025.42 3953.48 92.58 o -3 5 1 620.84 578.97 26.20 o -1 5 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406.40 502.32 18.67 o -11 1 2 6029.31 6353.50 148.89 o -9 1 2 4443.74 4547.14 106.89 o -7 1 2 6456.10 6750.37 234.42 o -5 1 2 9462.63 9210.58 174.96 o -3 1 2 28346.55 27243.17 504.36 o -1 1 2 281.33 306.27 8.80 o 1 1 2 18265.06 18605.70 386.60 o 3 1 2 8233.31 8693.21 168.83 o 5 1 2 26891.78 27275.55 540.82 o 7 1 2 157.71 94.29 6.60 o 9 1 2 1488.68 1457.49 46.23 o 11 1 2 1473.25 1549.93 37.24 o 13 1 2 2163.40 2204.87 53.82 o 15 1 2 5761.43 5491.34 121.92 o 17 1 2 1730.68 1767.18 53.44 o 19 1 2 2175.88 2366.45 103.25 o 21 1 2 1354.92 1412.05 62.51 o 23 1 2 199.35 200.41 29.26 o 25 1 2 69.58 142.09 34.49 o -28 2 2 87.61 -5.90 49.04 o -26 2 2 51.44 75.24 26.71 o -24 2 2 79.26 62.88 19.48 o -22 2 2 896.31 832.59 34.44 o -20 2 2 3336.15 3382.28 104.12 o -18 2 2 2323.78 2380.91 52.52 o -16 2 2 4302.22 4100.84 91.91 o -14 2 2 1540.76 1612.80 42.21 o -12 2 2 7635.62 8284.13 178.47 o -10 2 2 428.12 401.70 14.00 o -8 2 2 12590.11 13000.92 299.83 o -6 2 2 5178.27 5048.78 103.26 o -4 2 2 2137.55 1960.47 41.08 o -2 2 2 4556.31 5041.69 110.64 o 0 2 2 428.45 381.09 11.24 o 2 2 2 12368.64 13060.09 278.02 o 4 2 2 11697.49 12179.83 261.63 o 6 2 2 1267.25 1200.17 37.21 o 8 2 2 6371.17 6825.27 147.02 o 10 2 2 44.91 25.86 6.06 o 12 2 2 98.09 98.81 8.29 o 14 2 2 2345.59 2381.19 52.67 o 16 2 2 8419.17 8395.19 211.41 o 18 2 2 2512.86 2400.99 78.26 o 20 2 2 376.29 428.15 28.50 o 22 2 2 51.99 22.39 23.33 o 24 2 2 4.15 55.90 42.21 o 26 2 2 153.65 149.76 55.74 o -27 3 2 958.26 1121.90 75.44 o -25 3 2 33.34 32.86 27.82 o -23 3 2 2375.33 2471.39 77.81 o -21 3 2 13538.90 13847.16 329.45 o -19 3 2 10531.31 11125.52 254.33 o -17 3 2 2029.47 2039.50 47.43 o -15 3 2 6896.42 6810.41 130.32 o -13 3 2 2.41 7.88 5.81 o -11 3 2 6147.31 6091.58 142.94 o -9 3 2 15706.65 14960.13 325.88 o -7 3 2 46598.32 47003.71 987.68 o -5 3 2 25227.36 25927.61 524.50 o -3 3 2 830.61 614.70 20.11 o -1 3 2 648.25 756.22 23.48 o 1 3 2 2048.41 1526.49 32.47 o 3 3 2 51050.16 53657.24 1139.22 o 5 3 2 25069.14 25841.42 597.22 o 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