#------------------------------------------------------------------------------ #$Date: 2017-03-02 07:36:28 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192750 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242035.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_2242035 _cell_angle_alpha 90.000 _cell_angle_beta 98.247 _cell_angle_gamma 90.000 _cell_length_a 12.7972 _cell_length_b 6.4445 _cell_length_c 22.5820 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7060 _cod_data_source_file hb7659Isup2.hkl _cod_data_source_block I _shelx_title ' 5582' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 5841.05 6000.43 105.21 o 3 0 0 4709.52 4661.97 114.26 o 4 0 0 746.09 691.20 36.60 o 5 0 0 16319.40 16129.14 308.01 o 6 0 0 21.33 8.80 15.23 o 7 0 0 21591.90 20669.27 258.80 o 8 0 0 25236.05 25075.12 303.69 o 9 0 0 3988.68 4130.70 190.80 o 10 0 0 261.68 316.64 57.91 o 11 0 0 1183.54 1197.97 80.14 o 12 0 0 7309.16 7384.94 301.56 o 13 0 0 5221.26 4967.97 257.52 o 14 0 0 1.08 18.99 37.18 o 15 0 0 221.90 219.26 45.16 o 16 0 0 47.38 -28.40 40.01 o 1 1 0 25058.68 26539.59 281.53 o 2 1 0 11049.58 10865.00 111.82 o 3 1 0 38019.37 38775.21 363.64 o 4 1 0 844.38 884.60 25.07 o 5 1 0 6964.09 7346.97 82.97 o 6 1 0 17207.38 17704.24 263.57 o 7 1 0 5126.77 5039.50 85.76 o 8 1 0 197.95 212.57 21.01 o 9 1 0 2517.32 2577.99 60.76 o 10 1 0 1887.12 1892.05 60.40 o 11 1 0 1342.42 1279.76 71.94 o 12 1 0 130.18 101.41 29.39 o 13 1 0 552.26 545.06 53.82 o 14 1 0 2243.50 2436.30 112.36 o 15 1 0 778.80 967.08 101.82 o 16 1 0 108.90 1.85 29.64 o 0 2 0 794.56 988.66 30.24 o 1 2 0 8744.43 8852.34 82.86 o 2 2 0 5574.01 5775.06 99.07 o 3 2 0 1970.07 2384.37 54.08 o 4 2 0 1819.55 1774.29 36.43 o 5 2 0 3777.63 3886.50 76.18 o 6 2 0 372.48 357.48 35.71 o 7 2 0 339.46 346.71 22.82 o 8 2 0 334.39 316.26 25.97 o 9 2 0 4537.91 4594.11 111.29 o 10 2 0 20.06 35.36 22.07 o 11 2 0 154.35 169.24 33.01 o 12 2 0 194.86 168.13 30.10 o 13 2 0 162.83 102.00 40.60 o 14 2 0 696.05 734.47 143.14 o 15 2 0 61.31 7.72 32.39 o 16 2 0 126.11 -45.12 45.12 o 1 3 0 7280.90 7442.14 81.54 o 2 3 0 7610.09 8154.96 86.32 o 3 3 0 1963.17 1931.16 48.34 o 4 3 0 2179.14 2067.88 59.20 o 5 3 0 441.58 366.50 16.26 o 6 3 0 756.53 682.06 23.63 o 7 3 0 10.24 7.59 17.64 o 8 3 0 3566.06 3424.29 137.66 o 9 3 0 10212.91 9933.76 198.71 o 10 3 0 463.59 432.12 45.04 o 11 3 0 2216.00 2002.00 123.97 o 12 3 0 585.32 696.93 88.08 o 13 3 0 109.35 62.57 38.89 o 14 3 0 115.68 48.06 67.45 o 15 3 0 15.43 12.11 53.46 o 0 4 0 5470.03 5757.90 107.54 o 1 4 0 6186.14 6333.30 87.49 o 2 4 0 801.88 745.98 35.77 o 3 4 0 6124.60 6121.92 92.02 o 4 4 0 8358.07 8455.78 107.46 o 5 4 0 538.35 521.99 30.97 o 6 4 0 3.43 -2.99 5.39 o 7 4 0 46.59 68.28 25.65 o 8 4 0 4568.73 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1721.02 47.93 o -3 2 1 28983.59 29352.96 262.06 o -2 2 1 14139.06 13698.11 96.03 o -1 2 1 10157.82 9652.92 88.48 o 0 2 1 4751.95 5143.94 50.97 o 1 2 1 4740.48 4602.65 57.01 o 2 2 1 36617.76 37026.94 223.05 o 3 2 1 20277.00 20696.04 179.84 o 4 2 1 164.86 153.24 13.79 o 5 2 1 14714.10 15315.35 136.98 o 6 2 1 5647.25 5614.89 91.21 o 7 2 1 1304.63 1331.48 45.23 o 8 2 1 784.62 735.00 40.15 o 9 2 1 5981.82 6252.01 254.21 o 10 2 1 9252.98 9414.86 174.80 o 11 2 1 9289.93 9388.02 249.58 o 12 2 1 665.42 645.88 52.64 o 13 2 1 187.46 132.91 42.34 o 14 2 1 884.24 826.84 94.89 o 15 2 1 703.64 740.82 91.87 o 16 2 1 62.36 11.63 141.98 o -15 3 1 633.19 805.02 147.31 o -14 3 1 1015.30 843.43 149.34 o -13 3 1 668.28 580.90 80.85 o -12 3 1 1108.42 1182.57 111.41 o -11 3 1 1765.54 1809.19 94.53 o -10 3 1 529.75 489.35 46.17 o -9 3 1 2218.15 2188.19 91.28 o -8 3 1 5152.18 5086.89 135.95 o -7 3 1 268.73 255.33 33.06 o -6 3 1 95.77 114.64 16.91 o -5 3 1 1296.15 1408.43 49.82 o -4 3 1 10728.07 10372.18 194.59 o -3 3 1 10030.00 9898.52 114.52 o -2 3 1 2411.54 2893.38 76.37 o -1 3 1 8510.49 8351.07 85.96 o 0 3 1 15984.89 15924.23 133.30 o 1 3 1 14024.71 13618.72 109.57 o 2 3 1 2944.46 3088.94 50.62 o 3 3 1 3882.13 3756.86 66.82 o 4 3 1 5928.89 6014.79 103.23 o 5 3 1 7588.80 8030.29 92.32 o 6 3 1 23.55 24.23 8.09 o 7 3 1 513.82 433.40 41.67 o 8 3 1 19174.55 18833.92 265.22 o 9 3 1 4525.67 4416.24 95.48 o 10 3 1 64.55 46.12 34.52 o 11 3 1 425.16 320.46 40.03 o 12 3 1 952.80 924.80 102.50 o 13 3 1 3166.82 3208.73 234.19 o 14 3 1 813.98 796.02 97.98 o 15 3 1 416.53 377.49 77.64 o -15 4 1 31.71 217.24 82.75 o -14 4 1 527.94 705.31 146.10 o -13 4 1 1.35 -42.48 53.11 o -12 4 1 520.10 573.36 117.78 o -11 4 1 534.43 598.80 122.56 o -10 4 1 153.59 149.56 47.33 o -9 4 1 481.83 549.73 53.99 o -8 4 1 76.32 90.09 24.88 o -7 4 1 987.11 996.71 69.57 o -6 4 1 2938.25 3090.67 147.48 o -5 4 1 64.19 41.86 11.82 o -4 4 1 535.43 521.41 32.58 o -3 4 1 48.55 35.00 13.33 o -2 4 1 2272.50 2311.76 55.96 o -1 4 1 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56.00 o 2 8 1 508.37 610.25 86.49 o 3 8 1 335.64 316.61 94.54 o 4 8 1 0.70 -49.94 49.94 o 5 8 1 101.34 63.00 41.11 o 6 8 1 677.47 681.92 130.48 o 7 8 1 376.81 558.73 120.33 o -1 9 1 36.23 -39.39 39.39 o 0 9 1 31.88 50.60 38.01 o 1 9 1 0.93 -19.93 55.47 o -16 0 2 563.83 638.49 122.52 o -15 0 2 834.52 1093.51 151.16 o -14 0 2 8.76 52.82 56.92 o -13 0 2 6231.15 6333.54 321.14 o -12 0 2 6727.75 6938.82 205.84 o -11 0 2 1757.15 1903.68 131.39 o -10 0 2 1557.44 1516.59 123.06 o -9 0 2 23.28 14.51 14.22 o -8 0 2 2973.49 2747.00 100.05 o -7 0 2 24834.14 25481.53 280.88 o -6 0 2 6023.96 5719.00 123.56 o -5 0 2 10029.38 9717.98 241.21 o -4 0 2 5558.22 5342.87 101.98 o -3 0 2 181.03 102.84 18.13 o -2 0 2 413.59 379.33 21.01 o 2 0 2 267.81 301.10 29.61 o 3 0 2 9048.18 9674.33 182.10 o 4 0 2 279.95 242.55 24.73 o 5 0 2 14000.69 13924.38 186.73 o 6 0 2 5936.83 6304.63 137.34 o 7 0 2 21115.30 21009.59 268.46 o 8 0 2 16089.15 7660.51 7327.78 o 9 0 2 6620.11 6387.50 245.96 o 10 0 2 3550.46 3315.63 127.16 o 11 0 2 72.34 53.92 49.00 o 12 0 2 1377.56 1420.32 139.73 o 13 0 2 3751.53 3432.58 221.92 o 14 0 2 3.23 43.60 37.83 o 15 0 2 54.27 128.39 35.79 o 16 0 2 1095.58 1432.08 177.78 o -16 1 2 1.68 44.33 29.86 o -15 1 2 963.62 1095.70 158.79 o -14 1 2 4323.50 4537.28 299.63 o -13 1 2 1846.05 1759.61 180.12 o -12 1 2 409.80 406.86 84.75 o -11 1 2 20.84 19.26 26.45 o -10 1 2 2018.91 2110.05 62.19 o -9 1 2 451.44 413.48 25.42 o -8 1 2 74.92 64.38 12.41 o -7 1 2 8298.90 7970.71 94.91 o -6 1 2 12508.71 12396.98 126.04 o -5 1 2 3982.93 3674.09 61.52 o -4 1 2 1612.59 1782.15 36.07 o -3 1 2 634.44 535.81 26.82 o -2 1 2 4119.94 3843.39 57.06 o -1 1 2 23359.96 24375.04 106.74 o 0 1 2 3023.95 3403.30 84.15 o 1 1 2 15402.73 16266.86 125.45 o 2 1 2 13981.38 14308.46 150.22 o 3 1 2 717.14 1105.32 35.48 o 4 1 2 324.54 341.63 21.56 o 5 1 2 3451.19 3358.61 69.96 o 6 1 2 11480.75 10802.72 124.16 o 7 1 2 6858.22 6455.77 115.22 o 8 1 2 1597.04 1534.01 54.52 o 9 1 2 1585.99 1581.53 59.05 o 10 1 2 2848.44 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30 466.97 536.78 114.01 o -7 0 30 502.97 545.45 109.10 o -6 0 30 157.97 301.53 81.10 o -5 0 30 878.95 854.68 139.07 o -4 0 30 1346.08 1376.52 175.67 o -3 0 30 1.99 68.69 51.56 o -8 1 30 45.10 39.84 44.51 o -7 1 30 291.81 159.30 43.69 o -6 1 30 263.40 181.39 70.04 o -5 1 30 196.75 58.19 37.43 o -4 1 30 234.18 261.81 76.76 o -3 1 30 2075.69 2179.39 225.83 o -2 1 30 2375.20 2963.16 259.77 o -6 2 30 53.46 198.15 68.22 o -5 2 30 49.27 324.95 45.07 o -4 2 30 73.01 -5.91 29.29 o -3 2 30 3.24 -16.83 44.85 o -2 2 30 222.13 153.82 89.34 o -4 3 30 67.40 166.75 61.85 o -3 3 30 333.54 330.80 95.90 o