#------------------------------------------------------------------------------ #$Date: 2022-03-16 04:56:31 +0200 (Wed, 16 Mar 2022) $ #$Revision: 273718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108938.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_2108938 _cell_angle_alpha 90.000 _cell_angle_beta 103.346 _cell_angle_gamma 90.000 _cell_length_a 24.8534 _cell_length_b 7.2695 _cell_length_c 19.7913 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7084 _cod_data_source_file aw50644Brsup10.hkl _cod_data_source_block 4Br _shelx_title ' ahp4b C 1 2/c 1 R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 9999.43 10312.24 384.40 o 6 0 0 10923.50 9729.08 271.05 o 8 0 0 9667.07 10313.08 523.61 o 10 0 0 54332.38 52867.51 1899.13 o 12 0 0 8968.40 8154.42 263.70 o 14 0 0 10366.16 10485.17 267.83 o 16 0 0 70204.37 76417.29 1545.49 o 18 0 0 440.62 575.99 68.11 o 20 0 0 10087.21 10276.34 284.12 o 22 0 0 9088.47 9841.87 283.70 o 24 0 0 243.03 354.95 92.46 o 26 0 0 581.98 700.23 176.62 o 28 0 0 537.44 515.30 172.46 o 1 1 0 7509.17 7272.37 167.68 o 3 1 0 106234.62 105924.19 1586.56 o 5 1 0 26327.00 25606.47 785.90 o 7 1 0 75761.45 76764.43 1165.79 o 9 1 0 1155.23 938.78 47.83 o 11 1 0 9891.34 9779.88 192.38 o 13 1 0 16253.00 14415.65 264.95 o 15 1 0 1269.85 1326.07 54.68 o 17 1 0 3646.27 3579.58 90.87 o 19 1 0 14109.38 14193.01 235.21 o 21 1 0 31.06 22.36 33.93 o 23 1 0 14269.86 14805.75 339.64 o 25 1 0 76.73 54.18 56.49 o 27 1 0 242.92 344.92 168.30 o 29 1 0 180.51 409.33 178.69 o 31 1 0 1002.95 1059.69 245.18 o 0 2 0 138740.69 144826.27 2804.34 o 2 2 0 40566.24 43842.80 672.95 o 4 2 0 15865.97 16759.79 227.81 o 6 2 0 300.69 437.12 36.74 o 8 2 0 182.13 268.82 17.04 o 10 2 0 708.96 556.16 27.91 o 12 2 0 33.37 54.96 24.18 o 14 2 0 1.35 8.09 25.38 o 16 2 0 8972.91 9014.05 171.59 o 18 2 0 4604.09 4130.99 121.08 o 20 2 0 636.70 613.06 84.57 o 22 2 0 229.23 251.19 62.75 o 24 2 0 54.95 15.76 63.77 o 26 2 0 2667.24 2708.32 218.00 o 28 2 0 1380.20 1292.41 251.42 o 30 2 0 57.51 60.26 176.62 o 1 3 0 7794.67 7317.50 138.26 o 3 3 0 3340.35 3225.64 63.78 o 5 3 0 43284.18 43984.59 626.04 o 7 3 0 1104.75 1020.02 37.17 o 9 3 0 13222.51 13968.46 227.76 o 11 3 0 3882.50 3210.53 131.44 o 13 3 0 6163.22 6759.19 149.64 o 15 3 0 9180.37 9537.12 294.51 o 17 3 0 1301.96 1349.51 102.59 o 19 3 0 314.95 313.75 80.75 o 21 3 0 2875.77 3197.94 659.71 o 23 3 0 191.17 242.29 85.51 o 25 3 0 1929.22 1761.20 363.62 o 27 3 0 920.81 1278.04 181.23 o 29 3 0 39.14 -93.50 123.42 o 0 4 0 1225.27 961.91 75.88 o 2 4 0 63632.96 63671.55 987.95 o 4 4 0 8453.27 8264.87 145.42 o 6 4 0 17378.76 17387.25 272.38 o 8 4 0 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2273.66 2201.95 169.69 o 12 6 0 5084.88 4440.43 233.61 o 14 6 0 532.51 542.68 118.27 o 16 6 0 2349.77 2416.55 218.17 o 18 6 0 616.56 547.57 137.37 o 20 6 0 204.68 367.16 138.56 o 22 6 0 402.70 199.38 149.12 o 24 6 0 11.43 147.53 232.72 o 26 6 0 172.72 -234.79 234.79 o 1 7 0 197.47 141.00 68.87 o 3 7 0 1255.43 1157.54 124.78 o 5 7 0 210.29 172.73 61.14 o 7 7 0 5367.95 5371.63 252.66 o 9 7 0 1321.31 1536.91 157.94 o 11 7 0 12.64 42.14 89.48 o 13 7 0 523.61 774.18 228.56 o 15 7 0 18.98 -30.15 106.51 o 17 7 0 563.10 524.00 147.65 o 19 7 0 231.43 183.64 146.18 o 21 7 0 1234.32 1065.92 276.35 o 23 7 0 1422.33 1369.29 317.91 o 0 8 0 14182.77 14461.65 689.84 o 2 8 0 1356.30 1181.73 141.64 o 4 8 0 7062.19 7258.91 310.43 o 6 8 0 2195.61 2859.09 313.75 o 8 8 0 147.94 332.47 112.39 o 10 8 0 8191.41 8658.93 368.88 o 12 8 0 2401.29 2388.36 220.37 o 14 8 0 435.03 446.87 137.32 o 16 8 0 3498.20 3455.42 403.10 o 18 8 0 186.93 145.45 205.70 o 20 8 0 1851.87 1712.13 342.84 o 1 9 0 2861.19 3184.45 237.96 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39381.32 39342.00 632.76 o 14 2 1 15814.01 14907.73 328.58 o 16 2 1 13273.98 11961.58 214.98 o 18 2 1 19195.20 17431.42 738.51 o 20 2 1 9416.71 9582.87 288.54 o 22 2 1 13411.21 13674.28 329.16 o 24 2 1 5566.95 5301.33 240.46 o 26 2 1 7749.27 8219.63 415.56 o 28 2 1 3056.59 3603.47 415.56 o 30 2 1 321.33 409.33 201.55 o -29 3 1 1617.78 1971.85 309.60 o -27 3 1 1630.24 1670.80 195.94 o -25 3 1 2297.93 2362.58 220.25 o -23 3 1 245.69 190.00 81.72 o -21 3 1 74.24 140.62 72.34 o -19 3 1 2119.16 1846.00 229.60 o -17 3 1 159.20 139.17 38.14 o -15 3 1 323.08 285.67 70.34 o -13 3 1 36.13 60.85 20.36 o -11 3 1 9.39 16.46 19.26 o -9 3 1 55.45 84.39 18.05 o -7 3 1 18852.97 19038.68 283.78 o -5 3 1 6671.04 6482.73 115.52 o -3 3 1 128.48 50.85 14.64 o -1 3 1 88402.77 93769.59 1300.92 o 1 3 1 11900.04 11762.90 205.14 o 3 3 1 3681.46 2898.24 59.03 o 5 3 1 8229.78 7991.61 185.16 o 7 3 1 13908.43 13986.39 203.22 o 9 3 1 42740.28 44424.20 640.32 o 11 3 1 16998.94 17681.20 259.99 o 13 3 1 12334.33 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