#------------------------------------------------------------------------------ #$Date: 2017-08-31 16:48:46 +0300 (Thu, 31 Aug 2017) $ #$Revision: 200038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020871.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_2020871 _cell_angle_alpha 90.000 _cell_angle_beta 113.631 _cell_angle_gamma 90.000 _cell_length_a 13.0879 _cell_length_b 9.4953 _cell_length_c 8.7957 _exptl_crystal_F_000 606.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file og5072Br100Ksup5.hkl _cod_data_source_block Br100K _shelx_title ' bond103 in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.86 _shelx_f_squared_multiplier 1.000 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' '-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 4 0 0 4955.86 3763.01 75.53 o 6 0 0 11191.03 9564.35 192.89 o 8 0 0 890.11 800.30 34.71 o 10 0 0 1002.61 838.91 40.18 o 12 0 0 3037.01 3151.58 82.75 o 14 0 0 2183.22 2402.29 131.80 o 3 1 0 28965.30 28708.49 382.92 o 5 1 0 4.68 -15.07 15.07 o 7 1 0 2763.22 2733.60 88.23 o 9 1 0 893.42 856.12 32.74 o 11 1 0 8.21 -7.87 25.50 o 13 1 0 640.62 756.47 36.71 o 15 1 0 873.54 1025.65 61.56 o 2 2 0 275.36 455.92 31.02 o 4 2 0 3106.66 3140.25 50.32 o 6 2 0 12152.11 10581.27 225.06 o 8 2 0 9032.17 8255.63 106.35 o 10 2 0 2420.15 2489.67 83.06 o 12 2 0 434.98 449.76 23.46 o 14 2 0 48.98 40.46 42.23 o 1 3 0 25913.73 23085.90 423.24 o 3 3 0 10704.41 10585.90 255.74 o 5 3 0 0.01 19.40 12.88 o 7 3 0 48.94 0.20 19.14 o 9 3 0 315.56 311.95 29.99 o 11 3 0 3.12 -5.90 27.64 o 13 3 0 1004.59 1098.13 167.51 o 15 3 0 998.13 915.75 115.46 o 0 4 0 67548.02 54758.68 2207.21 o 2 4 0 32172.84 31969.20 783.07 o 4 4 0 17214.55 17217.52 238.16 o 6 4 0 2366.44 2347.59 39.70 o 8 4 0 8.73 93.29 67.21 o 10 4 0 1837.26 2020.30 156.82 o 12 4 0 2320.34 2399.95 99.61 o 14 4 0 1302.46 1439.41 73.06 o 1 5 0 9367.98 7672.59 511.13 o 3 5 0 1490.07 1474.41 28.72 o 5 5 0 314.30 377.47 58.94 o 7 5 0 740.99 671.19 24.59 o 9 5 0 1373.54 1648.75 104.78 o 11 5 0 107.18 20.90 31.92 o 13 5 0 330.58 296.95 52.74 o 0 6 0 1804.33 1647.70 41.14 o 2 6 0 146.58 136.36 30.67 o 4 6 0 1501.95 1536.90 30.49 o 6 6 0 5310.22 5654.21 90.95 o 8 6 0 4250.90 6010.65 140.28 o 10 6 0 1327.51 1448.90 52.39 o 12 6 0 219.13 190.35 51.01 o 1 7 0 7066.34 6053.70 344.32 o 3 7 0 9281.04 8667.27 329.84 o 5 7 0 223.24 128.28 19.93 o 7 7 0 241.21 116.69 22.44 o 9 7 0 11.55 101.02 36.88 o 11 7 0 84.60 114.67 36.13 o 0 8 0 28529.69 32310.62 826.99 o 2 8 0 8611.02 8364.98 144.07 o 4 8 0 1801.39 1687.23 55.84 o 6 8 0 1658.26 1551.11 89.61 o 8 8 0 125.28 153.21 63.76 o 10 8 0 208.45 206.99 44.67 o 1 9 0 824.58 846.21 25.56 o 3 9 0 757.88 702.20 62.73 o 5 9 0 161.53 145.15 20.80 o 7 9 0 1206.60 1321.72 117.87 o 9 9 0 681.18 723.19 61.01 o 0 10 0 483.04 469.82 36.53 o 2 10 0 50.28 51.21 18.42 o 4 10 0 334.28 300.38 38.60 o 6 10 0 1486.32 1527.97 79.62 o 8 10 0 1138.47 1403.54 110.29 o 1 11 0 2951.69 3857.57 124.00 o 3 11 0 1524.86 1093.80 131.32 o 5 11 0 69.68 148.92 40.52 o 7 11 0 24.05 -12.41 54.46 o 0 12 0 3067.94 3652.71 170.94 o 2 12 0 1952.58 2591.03 98.04 o -16 0 1 582.03 663.13 85.05 o -14 0 1 88.45 -53.08 62.73 o -12 0 1 276.91 259.19 30.44 o -10 0 1 6584.19 6206.66 117.65 o -8 0 1 5439.67 4687.39 90.32 o -6 0 1 26889.53 23486.60 374.41 o -4 0 1 183062.30 160407.42 2997.83 o 4 0 1 1637.94 1611.64 41.20 o 6 0 1 5680.08 4911.42 100.98 o 8 0 1 12862.82 12848.97 228.44 o 10 0 1 8216.44 7608.05 177.10 o 12 0 1 5171.09 6154.96 174.58 o 14 0 1 2561.54 2800.03 144.06 o -15 1 1 5.17 0.94 47.58 o -13 1 1 270.19 297.25 28.40 o -11 1 1 876.27 822.62 49.63 o -9 1 1 182.80 177.56 19.29 o -7 1 1 16723.81 14955.61 444.96 o -5 1 1 9528.43 7992.85 106.16 o -3 1 1 5772.94 6519.00 101.06 o 3 1 1 4879.98 5205.68 99.95 o 5 1 1 1616.82 1543.12 30.42 o 7 1 1 331.43 238.82 21.02 o 9 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23.91 o -6 6 1 240.07 213.84 35.50 o -4 6 1 1355.84 1263.33 63.42 o -2 6 1 2.96 -18.07 29.64 o 0 6 1 3841.09 3517.52 144.07 o 2 6 1 11778.62 10288.22 189.47 o 4 6 1 7627.37 7689.53 124.99 o 6 6 1 2055.18 2097.91 84.79 o 8 6 1 172.25 872.23 39.54 o 10 6 1 202.46 318.59 44.47 o 12 6 1 51.73 52.12 110.64 o -13 7 1 1.65 -6.40 46.12 o -11 7 1 85.09 878.57 61.31 o -9 7 1 335.17 566.69 133.38 o -7 7 1 7773.11 7528.36 206.11 o -5 7 1 6076.00 6089.92 194.39 o -3 7 1 5061.65 4712.17 308.47 o -1 7 1 6440.92 6021.67 177.16 o 1 7 1 19.24 9.86 16.14 o 3 7 1 339.05 296.71 23.44 o 5 7 1 1.12 -22.85 22.85 o 7 7 1 556.50 544.17 38.60 o 9 7 1 2016.84 2255.59 65.88 o 11 7 1 2078.78 2696.56 263.32 o -12 8 1 60.05 34.90 45.71 o -10 8 1 1478.24 1578.12 53.98 o -8 8 1 1497.90 1614.24 62.73 o -6 8 1 6442.39 6489.02 146.14 o -4 8 1 22307.96 20368.49 377.22 o -2 8 1 7227.70 6189.78 364.65 o 0 8 1 1389.66 1486.24 48.25 o 2 8 1 1329.68 1384.17 83.06 o 4 8 1 240.63 232.41 22.47 o 6 8 1 1127.43 1155.38 36.51 o 8 8 1 2933.24 2989.59 93.81 o 10 8 1 2201.69 3683.45 150.78 o -11 9 1 465.64 580.12 124.08 o -9 9 1 8.88 -3.26 38.89 o -7 9 1 1106.82 1051.22 51.21 o -5 9 1 824.46 794.40 29.99 o -3 9 1 431.47 431.51 24.09 o -1 9 1 158.59 149.98 25.50 o 1 9 1 530.10 448.90 44.12 o 3 9 1 2011.18 1912.75 47.22 o 5 9 1 1118.39 1072.59 65.14 o 7 9 1 2.69 -115.12 115.12 o 9 9 1 224.24 431.07 264.36 o -8 10 1 51.39 41.43 42.49 o -6 10 1 100.18 116.81 39.47 o -4 10 1 364.91 329.17 26.58 o -2 10 1 0.82 -5.48 24.17 o 0 10 1 872.80 791.02 38.60 o 2 10 1 3004.94 2878.65 364.65 o 4 10 1 2010.65 1922.68 224.37 o 6 10 1 484.45 573.61 59.24 o 8 10 1 29.71 -76.54 83.41 o -7 11 1 1352.03 1411.35 130.97 o -5 11 1 2294.90 2350.07 132.01 o -3 11 1 2459.44 3297.99 256.77 o -1 11 1 1062.12 1004.25 135.80 o 1 11 1 2.33 44.24 83.41 o 3 11 1 21.93 29.25 38.89 o 5 11 1 20.63 -31.34 70.31 o -2 12 1 1411.89 1473.33 296.06 o 0 12 1 829.92 956.63 64.45 o 2 12 1 65.51 9.17 45.58 o -16 0 2 94.64 129.59 66.88 o -14 0 2 3356.43 3201.21 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61.06 o 12 6 2 340.43 410.59 66.12 o -13 7 2 230.92 269.70 88.23 o -11 7 2 4311.59 5543.49 147.30 o -9 7 2 3222.55 4032.55 216.79 o -7 7 2 2227.61 1958.15 74.79 o -5 7 2 2255.06 2085.45 158.20 o -3 7 2 31.61 58.23 18.11 o -1 7 2 203.56 203.77 18.91 o 1 7 2 140.76 133.08 19.72 o 3 7 2 1825.15 1789.83 68.24 o 5 7 2 5109.86 5065.63 100.99 o 7 7 2 5125.95 5441.07 102.35 o 9 7 2 997.04 1120.61 277.80 o 11 7 2 58.95 63.42 76.86 o -12 8 2 798.63 1233.80 260.56 o -10 8 2 3074.90 4468.48 198.87 o -8 8 2 11195.29 12331.89 254.79 o -6 8 2 3829.88 3815.40 117.18 o -4 8 2 714.48 762.50 31.71 o -2 8 2 725.56 671.85 27.61 o 0 8 2 412.47 334.11 20.91 o 2 8 2 3305.14 3163.46 62.45 o 4 8 2 7373.91 7746.99 309.85 o 6 8 2 5266.54 5739.82 653.82 o 8 8 2 3296.14 5041.55 715.52 o 10 8 2 1715.68 1959.12 361.89 o -11 9 2 803.46 778.02 117.87 o -9 9 2 493.60 352.84 50.67 o -7 9 2 104.63 30.90 32.13 o -5 9 2 10.01 -3.79 43.08 o -3 9 2 881.72 791.05 29.01 o -1 9 2 2021.46 1983.42 93.75 o 1 9 2 934.76 803.28 27.14 o 3 9 2 47.10 38.21 40.67 o 5 9 2 614.92 575.85 38.72 o 7 9 2 948.87 915.46 174.74 o 9 9 2 132.91 359.83 130.33 o -8 10 2 141.23 157.17 118.91 o -6 10 2 44.93 215.99 184.74 o -4 10 2 1161.53 1122.38 89.61 o -2 10 2 3535.55 4315.20 221.62 o 0 10 2 2163.96 1756.31 132.69 o 2 10 2 440.30 404.25 26.40 o 4 10 2 1.08 6.89 29.64 o 6 10 2 172.14 215.23 51.46 o -7 11 2 1345.91 1449.73 87.89 o -5 11 2 432.10 379.15 41.53 o -3 11 2 23.36 39.64 59.28 o -1 11 2 27.92 90.34 29.84 o 1 11 2 145.13 193.80 44.12 o 3 11 2 420.05 452.77 90.99 o 5 11 2 1587.29 1779.70 146.14 o -2 12 2 38.87 69.41 43.74 o 0 12 2 1.59 81.47 156.82 o -16 0 3 1016.73 1282.83 81.66 o -14 0 3 3466.41 3696.15 107.21 o -12 0 3 14670.08 14016.68 246.98 o -10 0 3 5519.00 5544.91 103.05 o -8 0 3 1158.78 1031.23 29.44 o -6 0 3 2625.83 2902.74 58.09 o -4 0 3 3062.85 4242.78 74.03 o -2 0 3 34013.93 65190.61 1384.55 o 0 0 3 70683.50 110996.09 2804.96 o 2 0 3 34798.95 36506.52 719.83 o 4 0 3 21370.69 20160.62 383.93 o 6 0 3 12439.68 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