#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:48:24 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242226.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_2242226 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0968 _cell_length_b 8.8153 _cell_length_c 25.6052 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file su5376Isup2.hkl _cod_data_source_block I _shelx_title ' dpc031_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.55 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 1059.21 1292.79 38.55 o 4 0 0 84.46 105.15 3.39 o 6 0 0 0.04 0.26 0.56 o 1 1 0 1227.75 1175.20 9.06 o 2 1 0 1452.51 1531.24 29.84 o 3 1 0 612.57 675.77 19.90 o 4 1 0 117.51 135.10 7.32 o 5 1 0 99.37 121.20 7.38 o 6 1 0 3.98 3.77 0.51 o 0 2 0 3104.38 2952.47 15.66 o 1 2 0 70.59 73.12 0.74 o 2 2 0 252.22 227.59 3.77 o 3 2 0 78.42 84.90 2.05 o 4 2 0 91.10 101.78 3.80 o 5 2 0 275.62 301.81 14.13 o 6 2 0 0.22 0.14 0.41 o 1 3 0 775.03 767.14 8.19 o 2 3 0 967.57 950.32 14.59 o 3 3 0 401.89 382.92 4.05 o 4 3 0 422.64 432.60 4.75 o 5 3 0 87.28 91.39 2.19 o 0 4 0 4114.63 4044.55 41.00 o 1 4 0 2238.75 2192.60 21.35 o 2 4 0 513.40 556.82 4.34 o 3 4 0 2.72 24.75 4.16 o 4 4 0 68.69 72.79 3.49 o 5 4 0 49.21 63.58 2.43 o 1 5 0 25.78 60.45 1.69 o 2 5 0 217.92 262.62 4.44 o 3 5 0 330.15 334.98 4.59 o 4 5 0 32.74 125.32 5.05 o 5 5 0 81.66 98.69 2.23 o 0 6 0 3.65 487.94 19.91 o 1 6 0 357.18 408.75 4.59 o 2 6 0 387.65 402.44 4.01 o 3 6 0 264.99 255.50 2.96 o 4 6 0 5.40 83.25 4.31 o 5 6 0 5.46 2.82 0.44 o 1 7 0 57.41 65.33 1.66 o 2 7 0 774.53 824.34 14.33 o 3 7 0 18.02 24.36 1.85 o 4 7 0 82.97 79.28 1.43 o 0 8 0 5.97 19.76 1.75 o 1 8 0 3.11 20.58 1.85 o 2 8 0 0.26 9.62 1.34 o 3 8 0 1.32 1.86 0.48 o 4 8 0 1.58 2.02 0.35 o 1 9 0 199.77 206.07 3.03 o 2 9 0 54.80 54.86 1.40 o 3 9 0 137.22 129.03 2.16 o 0 10 0 9.54 8.08 0.90 o 1 10 0 76.72 88.14 1.75 o 2 10 0 2.93 2.55 0.46 o 1 0 1 0.70 4.83 0.19 o 2 0 1 265.98 300.98 5.06 o 3 0 1 17.55 14.27 0.58 o 4 0 1 155.02 191.81 3.37 o 5 0 1 74.80 94.21 2.36 o 6 0 1 0.82 0.58 0.40 o -6 1 1 47.66 52.51 2.35 o -5 1 1 9.10 11.50 0.97 o -4 1 1 32.46 34.58 1.95 o -3 1 1 333.19 353.48 16.88 o -2 1 1 42.58 46.53 1.13 o -1 1 1 2705.39 2583.43 10.20 o 0 1 1 378.85 319.50 1.28 o 1 1 1 2710.37 2583.53 9.77 o 2 1 1 42.33 43.97 1.10 o 3 1 1 335.19 351.05 14.73 o 4 1 1 33.28 33.99 1.77 o 5 1 1 9.40 11.42 0.88 o 6 1 1 47.48 52.03 1.76 o -6 2 1 24.22 21.45 0.98 o -5 2 1 11.15 12.86 0.98 o -4 2 1 34.82 37.40 1.67 o -3 2 1 122.85 126.06 2.92 o -2 2 1 634.20 618.66 7.15 o -1 2 1 435.27 376.23 2.32 o 0 2 1 2179.66 2064.91 7.90 o 1 2 1 436.35 380.25 2.13 o 2 2 1 633.04 613.16 10.22 o 3 2 1 122.61 128.06 2.05 o 4 2 1 34.24 35.16 1.12 o 5 2 1 11.04 12.52 0.98 o 6 2 1 24.80 20.12 1.09 o -5 3 1 8.23 9.03 0.84 o -4 3 1 68.44 71.36 1.73 o -3 3 1 73.27 66.73 2.05 o -2 3 1 326.73 328.28 7.31 o -1 3 1 1263.74 1283.24 11.28 o 0 3 1 371.54 365.94 2.68 o 1 3 1 1272.13 1284.16 11.99 o 2 3 1 317.14 321.12 7.17 o 3 3 1 73.10 67.24 1.28 o 4 3 1 68.54 72.09 1.89 o 5 3 1 8.63 10.68 1.14 o -5 4 1 65.40 83.95 8.53 o -4 4 1 73.53 100.16 12.15 o -3 4 1 190.85 198.06 2.38 o -2 4 1 16.09 22.03 2.03 o -1 4 1 2920.05 2993.71 42.25 o 0 4 1 1370.69 1436.90 11.97 o 1 4 1 2927.12 2982.95 22.35 o 2 4 1 15.42 21.47 1.07 o 3 4 1 189.53 194.59 2.18 o 4 4 1 76.10 84.74 4.08 o 5 4 1 64.68 75.27 2.52 o -5 5 1 72.41 82.07 2.14 o -4 5 1 275.31 290.35 3.90 o -3 5 1 109.19 141.50 8.82 o -2 5 1 178.16 219.17 7.84 o -1 5 1 138.97 182.88 6.75 o 0 5 1 122.83 120.52 6.15 o 1 5 1 138.11 180.14 6.72 o 2 5 1 177.03 216.40 6.00 o 3 5 1 109.45 171.26 11.73 o 4 5 1 276.04 285.91 4.43 o 5 5 1 72.78 84.81 4.74 o -5 6 1 9.32 9.53 0.56 o -4 6 1 319.06 319.82 4.24 o -3 6 1 47.04 65.94 6.20 o -2 6 1 89.28 105.17 9.21 o -1 6 1 91.79 174.70 12.23 o 0 6 1 1217.43 1242.27 9.62 o 1 6 1 92.68 196.01 10.05 o 2 6 1 89.98 196.09 5.15 o 3 6 1 47.69 118.08 5.58 o 4 6 1 316.44 315.61 5.42 o 5 6 1 9.70 8.28 0.57 o -4 7 1 0.77 2.74 0.79 o -3 7 1 72.63 81.83 2.72 o -2 7 1 705.66 785.75 7.38 o -1 7 1 18.90 55.75 12.16 o 0 7 1 37.57 67.86 10.89 o 1 7 1 19.00 35.87 3.95 o 2 7 1 707.43 799.18 16.02 o 3 7 1 72.77 77.31 1.70 o 4 7 1 0.82 2.71 1.18 o -4 8 1 37.10 33.12 0.86 o -3 8 1 15.88 14.89 0.76 o -2 8 1 99.06 106.14 2.14 o -1 8 1 237.29 226.29 4.39 o 0 8 1 229.56 221.64 3.35 o 1 8 1 237.05 221.67 3.35 o 2 8 1 98.13 106.87 2.42 o 3 8 1 16.55 15.11 0.76 o 4 8 1 36.01 31.45 1.27 o -3 9 1 28.01 27.75 1.08 o -2 9 1 90.53 82.82 1.72 o -1 9 1 11.24 13.45 1.32 o 0 9 1 23.12 31.97 1.74 o 1 9 1 10.75 15.04 1.55 o 2 9 1 91.48 80.89 1.69 o 3 9 1 27.66 27.29 0.84 o -2 10 1 16.66 18.26 0.76 o -1 10 1 20.13 21.38 1.41 o 0 10 1 7.36 8.74 0.69 o 1 10 1 20.27 20.58 0.86 o 2 10 1 16.89 18.35 0.79 o 0 0 2 5370.79 5706.36 45.44 o 1 0 2 13898.38 15476.39 119.83 o 2 0 2 31.06 32.73 0.91 o 3 0 2 618.13 706.19 14.95 o 4 0 2 1506.61 1894.22 19.47 o 5 0 2 2.32 3.20 0.73 o 6 0 2 64.00 70.62 1.54 o -6 1 2 113.62 127.69 8.52 o -5 1 2 120.25 152.34 10.05 o -4 1 2 24.89 23.33 1.11 o -3 1 2 197.28 238.21 9.55 o -2 1 2 808.72 855.16 11.64 o -1 1 2 4211.49 4097.80 16.73 o 0 1 2 1336.76 1227.69 4.77 o 1 1 2 4215.77 4114.38 14.11 o 2 1 2 810.87 839.75 6.75 o 3 1 2 197.71 230.66 8.31 o 4 1 2 24.70 22.15 1.08 o 5 1 2 119.01 142.33 8.55 o 6 1 2 113.10 125.32 6.99 o -6 2 2 41.29 33.91 1.27 o -5 2 2 87.84 96.59 4.42 o -4 2 2 323.29 348.81 8.08 o -3 2 2 334.75 348.65 3.68 o -2 2 2 159.28 185.49 3.18 o -1 2 2 1016.24 963.36 4.32 o 0 2 2 906.60 828.64 3.43 o 1 2 2 1019.99 958.63 4.51 o 2 2 2 159.74 179.57 3.28 o 3 2 2 335.62 347.86 4.16 o 4 2 2 320.77 335.76 7.79 o 5 2 2 86.49 94.24 2.71 o 6 2 2 41.78 34.36 1.84 o -5 3 2 23.13 26.48 1.50 o -4 3 2 98.49 102.16 2.12 o -3 3 2 1057.37 1049.26 10.68 o -2 3 2 811.89 838.90 13.49 o -1 3 2 483.79 443.58 6.15 o 0 3 2 1097.30 1119.52 6.60 o 1 3 2 484.38 465.10 5.15 o 2 3 2 809.24 825.08 13.19 o 3 3 2 1058.96 1056.38 7.62 o 4 3 2 98.28 102.65 2.12 o 5 3 2 21.85 23.82 1.17 o -5 4 2 164.33 165.61 3.18 o -4 4 2 380.79 366.41 4.55 o -3 4 2 24.04 32.10 1.24 o -2 4 2 382.41 367.72 3.97 o -1 4 2 266.38 262.93 5.10 o 0 4 2 99.94 85.42 2.00 o 1 4 2 267.37 264.01 3.89 o 2 4 2 382.21 371.38 3.18 o 3 4 2 23.63 30.73 1.13 o 4 4 2 379.25 364.34 4.26 o 5 4 2 162.66 170.16 5.05 o -5 5 2 54.38 54.50 1.79 o -4 5 2 118.22 143.92 7.32 o -3 5 2 89.61 103.15 4.12 o -2 5 2 24.67 41.02 3.78 o -1 5 2 275.60 304.95 4.90 o 0 5 2 418.13 427.10 6.46 o 1 5 2 277.20 304.74 4.21 o 2 5 2 25.34 41.75 2.64 o 3 5 2 89.64 116.76 5.75 o 4 5 2 119.16 181.10 14.63 o 5 5 2 54.81 63.62 5.02 o -5 6 2 18.36 15.35 0.66 o -4 6 2 142.36 172.30 4.80 o -3 6 2 48.66 62.24 4.83 o -2 6 2 56.78 78.51 6.03 o -1 6 2 130.72 142.72 3.05 o 0 6 2 1.44 2.29 0.57 o 1 6 2 129.94 145.92 2.47 o 2 6 2 57.85 77.15 2.52 o 3 6 2 49.45 70.89 6.02 o 4 6 2 141.26 184.60 4.45 o 5 6 2 18.43 15.57 0.83 o -4 7 2 1.60 1.85 0.40 o -3 7 2 102.03 109.67 3.61 o -2 7 2 370.76 402.19 4.99 o -1 7 2 272.79 296.82 11.51 o 0 7 2 299.22 282.61 3.57 o 1 7 2 273.10 271.76 6.29 o 2 7 2 369.77 410.63 8.78 o 3 7 2 103.97 106.20 1.86 o 4 7 2 1.71 2.51 0.40 o -4 8 2 39.74 34.35 1.69 o -3 8 2 5.63 5.59 0.58 o -2 8 2 29.87 28.63 1.16 o -1 8 2 148.61 137.74 2.40 o 0 8 2 93.69 111.40 3.13 o 1 8 2 149.65 140.92 2.59 o 2 8 2 29.33 27.11 1.17 o 3 8 2 5.71 7.49 0.62 o 4 8 2 40.48 34.43 1.19 o -3 9 2 10.26 11.06 0.77 o -2 9 2 28.11 31.39 1.08 o -1 9 2 46.95 53.77 1.56 o 0 9 2 404.39 389.23 4.96 o 1 9 2 47.57 50.86 1.57 o 2 9 2 27.99 29.88 1.06 o 3 9 2 10.50 10.57 0.56 o -2 10 2 11.32 9.56 0.57 o -1 10 2 28.77 28.61 2.06 o 0 10 2 0.94 0.64 0.42 o 1 10 2 28.90 29.26 1.69 o 2 10 2 10.90 8.17 0.55 o 1 0 3 2466.52 2411.21 10.72 o 2 0 3 1078.39 1076.15 8.00 o 3 0 3 244.55 241.95 5.62 o 4 0 3 78.17 97.66 3.68 o 5 0 3 14.46 19.46 1.08 o 6 0 3 1.76 1.37 0.39 o -6 1 3 71.53 76.23 3.04 o -5 1 3 198.71 230.52 12.44 o -4 1 3 117.35 136.16 5.86 o -3 1 3 6.46 6.57 0.50 o -2 1 3 180.50 207.06 2.51 o -1 1 3 152.49 144.73 0.93 o 0 1 3 1217.99 1114.70 4.59 o 1 1 3 153.33 144.53 0.91 o 2 1 3 182.92 204.61 2.67 o 3 1 3 6.31 6.76 0.51 o 4 1 3 119.00 114.15 2.80 o 5 1 3 196.66 218.01 8.84 o 6 1 3 70.68 73.96 3.16 o -6 2 3 9.74 8.30 0.65 o -5 2 3 50.90 53.94 1.73 o -4 2 3 129.25 136.54 2.87 o -3 2 3 260.07 286.43 3.04 o -2 2 3 253.12 267.03 3.96 o -1 2 3 696.49 687.53 3.44 o 0 2 3 454.08 419.31 1.90 o 1 2 3 693.42 684.27 3.57 o 2 2 3 254.75 266.55 3.94 o 3 2 3 257.37 275.46 3.31 o 4 2 3 129.89 133.87 2.27 o 5 2 3 50.72 51.47 2.08 o 6 2 3 9.60 7.94 0.74 o -5 3 3 266.90 268.37 6.82 o -4 3 3 333.54 340.12 4.29 o -3 3 3 251.31 252.89 2.92 o -2 3 3 302.86 325.25 7.39 o -1 3 3 285.69 290.55 3.35 o 0 3 3 860.19 800.02 5.24 o 1 3 3 280.75 286.14 3.61 o 2 3 3 304.18 312.65 7.04 o 3 3 3 252.51 252.70 2.79 o 4 3 3 336.74 339.72 4.30 o 5 3 3 269.58 265.49 4.02 o -5 4 3 61.24 65.55 2.37 o -4 4 3 118.17 122.48 2.61 o -3 4 3 133.53 141.78 2.15 o -2 4 3 370.67 363.43 3.39 o -1 4 3 309.98 332.60 5.85 o 0 4 3 14.89 22.82 1.16 o 1 4 3 315.66 338.51 6.03 o 2 4 3 373.41 367.74 3.29 o 3 4 3 133.35 144.97 1.91 o 4 4 3 119.12 124.86 2.39 o 5 4 3 60.06 70.16 5.87 o -5 5 3 11.59 15.59 2.57 o -4 5 3 49.64 52.63 1.55 o -3 5 3 313.46 311.87 3.61 o -2 5 3 150.65 157.52 1.92 o -1 5 3 788.81 840.67 6.43 o 0 5 3 33.32 36.18 1.89 o 1 5 3 783.96 842.83 6.17 o 2 5 3 152.16 166.15 2.17 o 3 5 3 315.99 319.60 3.36 o 4 5 3 50.14 68.37 3.79 o 5 5 3 11.72 18.81 2.41 o -5 6 3 12.93 11.66 0.62 o -4 6 3 357.16 357.01 4.05 o -3 6 3 370.06 362.74 4.08 o -2 6 3 235.94 232.87 2.69 o -1 6 3 25.57 28.83 1.06 o 0 6 3 1.79 1.33 0.41 o 1 6 3 23.98 29.42 1.10 o 2 6 3 234.97 229.72 2.80 o 3 6 3 369.07 360.40 3.87 o 4 6 3 355.60 357.67 3.36 o 5 6 3 12.70 12.09 0.66 o -4 7 3 1.63 2.83 0.72 o -3 7 3 169.64 172.43 2.64 o -2 7 3 288.13 278.20 3.58 o -1 7 3 436.03 484.36 7.61 o 0 7 3 28.51 42.81 1.84 o 1 7 3 434.78 476.18 5.08 o 2 7 3 287.75 286.94 3.89 o 3 7 3 169.55 172.72 2.53 o 4 7 3 1.64 1.83 0.38 o -4 8 3 0.32 0.92 0.37 o -3 8 3 94.59 89.96 1.77 o -2 8 3 64.90 59.85 1.99 o -1 8 3 125.92 118.88 2.20 o 0 8 3 10.36 10.21 0.86 o 1 8 3 127.26 120.50 2.22 o 2 8 3 64.55 56.52 1.55 o 3 8 3 95.15 94.48 2.11 o 4 8 3 0.28 0.99 0.33 o -3 9 3 15.13 12.78 0.62 o -2 9 3 79.92 78.29 1.66 o -1 9 3 216.85 218.39 2.94 o 0 9 3 5.52 10.59 1.43 o 1 9 3 217.51 214.09 2.90 o 2 9 3 80.18 79.00 1.65 o 3 9 3 15.08 13.59 0.60 o -2 10 3 70.95 65.10 1.51 o -1 10 3 16.90 13.53 0.71 o 0 10 3 12.99 11.54 0.66 o 1 10 3 17.11 15.00 0.68 o 2 10 3 70.47 67.23 2.39 o 0 0 4 51.41 49.71 0.65 o 1 0 4 5496.67 5318.42 17.86 o 2 0 4 247.77 266.48 2.78 o 3 0 4 1492.50 1537.55 11.25 o 4 0 4 92.06 98.02 2.01 o 5 0 4 227.61 256.79 4.10 o 6 0 4 0.46 0.33 0.32 o -6 1 4 58.18 57.56 2.58 o -5 1 4 372.98 416.63 16.26 o -4 1 4 19.16 21.65 0.96 o -3 1 4 542.05 561.13 4.95 o -2 1 4 109.09 100.98 1.76 o -1 1 4 1252.94 1189.06 4.66 o 0 1 4 3320.77 3156.49 11.80 o 1 1 4 1251.15 1194.82 4.68 o 2 1 4 106.79 99.90 1.82 o 3 1 4 538.43 549.59 4.57 o 4 1 4 19.60 20.58 1.07 o 5 1 4 374.83 417.93 16.50 o 6 1 4 58.24 57.77 2.52 o -6 2 4 26.04 22.28 1.93 o -5 2 4 132.67 139.57 3.24 o -4 2 4 405.93 428.38 6.85 o -3 2 4 565.60 607.42 5.54 o -2 2 4 9.04 8.17 0.82 o -1 2 4 17.83 12.17 0.35 o 0 2 4 3089.19 2927.60 10.75 o 1 2 4 16.94 11.01 0.35 o 2 2 4 9.12 6.65 0.70 o 3 2 4 564.45 608.63 5.89 o 4 2 4 406.42 415.46 4.58 o 5 2 4 132.11 139.18 2.58 o -5 3 4 205.72 190.73 3.58 o -4 3 4 147.89 150.86 2.45 o -3 3 4 1009.14 1007.42 8.06 o -2 3 4 710.72 724.67 16.24 o -1 3 4 354.75 374.11 4.21 o 0 3 4 105.77 128.91 1.91 o 1 3 4 352.06 368.71 4.10 o 2 3 4 708.74 715.56 12.09 o 3 3 4 1002.87 1001.57 7.67 o 4 3 4 147.34 153.51 2.24 o 5 3 4 208.18 201.00 3.36 o -5 4 4 279.86 265.29 3.82 o -4 4 4 121.95 112.83 1.99 o -3 4 4 40.25 37.23 1.09 o -2 4 4 606.60 617.41 5.04 o -1 4 4 207.57 215.84 3.55 o 0 4 4 11.40 11.02 0.82 o 1 4 4 204.82 215.09 3.96 o 2 4 4 602.72 616.31 5.06 o 3 4 4 40.46 36.48 0.95 o 4 4 4 122.31 120.19 2.07 o 5 4 4 277.57 268.95 4.26 o -5 5 4 141.80 130.76 2.30 o -4 5 4 104.52 110.57 2.05 o -3 5 4 36.17 31.74 1.07 o -2 5 4 169.76 178.45 2.16 o -1 5 4 281.63 290.38 2.78 o 0 5 4 89.57 108.04 2.38 o 1 5 4 282.51 292.05 2.94 o 2 5 4 169.98 180.60 2.31 o 3 5 4 36.03 41.17 3.49 o 4 5 4 105.14 109.05 1.72 o 5 5 4 141.63 133.14 2.42 o -5 6 4 56.67 46.26 2.31 o -4 6 4 36.34 39.06 1.74 o -3 6 4 443.97 432.37 4.33 o -2 6 4 70.33 69.28 1.31 o -1 6 4 65.86 58.10 1.37 o 0 6 4 102.36 104.12 1.58 o 1 6 4 65.29 56.67 1.33 o 2 6 4 71.00 71.49 1.55 o 3 6 4 445.26 446.31 5.46 o 4 6 4 36.81 45.98 3.57 o 5 6 4 57.11 50.34 2.17 o -4 7 4 54.34 50.35 1.24 o -3 7 4 50.21 55.98 1.49 o -2 7 4 48.72 55.32 1.39 o -1 7 4 640.30 648.09 7.55 o 0 7 4 147.30 146.80 2.40 o 1 7 4 638.95 635.57 6.48 o 2 7 4 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