#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:25:43 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205308 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020908.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_2020908 _cell_angle_alpha 90.000 _cell_angle_beta 118.304 _cell_angle_gamma 90.000 _cell_length_a 11.5305 _cell_length_b 8.2823 _cell_length_c 11.5020 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8360 _cod_data_source_file ly3050Isup2.hkl _cod_data_source_block I _shelx_title ' URE345F.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.06 _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 1 0 0 33.60 28.60 2.64 o 2 0 0 140.70 203.34 9.03 o 3 0 0 1306.92 1223.94 25.25 o 4 0 0 308.22 358.72 16.04 o 5 0 0 295.30 355.79 18.84 o 6 0 0 604.83 614.38 8.12 o 7 0 0 541.67 527.20 6.53 o 8 0 0 100.50 99.99 3.46 o 9 0 0 1753.67 1778.79 14.37 o 10 0 0 546.00 576.87 9.43 o 11 0 0 22.30 22.15 4.12 o 12 0 0 26.01 29.46 4.55 o 1 1 0 322.84 306.50 4.57 o 2 1 0 1439.42 1445.50 16.36 o 3 1 0 590.86 538.07 12.20 o 4 1 0 2299.04 2376.71 29.97 o 5 1 0 254.44 226.41 9.23 o 6 1 0 626.44 616.48 6.86 o 7 1 0 219.01 216.35 3.16 o 8 1 0 62.25 61.31 2.00 o 9 1 0 160.58 149.87 3.36 o 10 1 0 3.44 4.14 1.38 o 11 1 0 51.41 47.08 2.46 o 12 1 0 0.46 -2.17 2.17 o 0 2 0 272.11 245.15 10.62 o 1 2 0 250.26 217.94 5.52 o 2 2 0 4895.75 4707.58 50.63 o 3 2 0 403.97 407.44 19.80 o 4 2 0 36.58 42.61 5.02 o 5 2 0 1046.63 1124.56 39.03 o 6 2 0 375.09 371.48 4.01 o 7 2 0 519.28 496.05 5.47 o 8 2 0 8.27 3.95 1.23 o 9 2 0 2.18 3.89 1.45 o 10 2 0 65.22 66.19 2.62 o 11 2 0 45.22 43.78 2.30 o 1 3 0 171.55 160.48 6.53 o 2 3 0 1498.47 1410.45 22.25 o 3 3 0 1367.46 1439.43 20.37 o 4 3 0 235.06 236.57 11.42 o 5 3 0 3.14 4.84 0.69 o 6 3 0 39.03 43.35 1.77 o 7 3 0 423.82 410.08 5.51 o 8 3 0 87.94 84.23 3.29 o 9 3 0 189.23 203.53 4.37 o 10 3 0 26.74 29.39 1.92 o 11 3 0 1.33 -1.31 1.31 o 0 4 0 167.15 176.15 13.03 o 1 4 0 251.65 256.49 12.64 o 2 4 0 1363.84 1437.77 21.40 o 3 4 0 75.94 67.64 10.99 o 4 4 0 5.57 10.17 1.23 o 5 4 0 78.50 77.23 2.61 o 6 4 0 6.03 9.67 2.00 o 7 4 0 159.72 164.32 4.29 o 8 4 0 148.82 137.28 4.64 o 9 4 0 5.71 3.17 1.46 o 10 4 0 1.99 2.39 0.91 o 11 4 0 22.48 23.16 3.34 o 1 5 0 25.96 23.55 1.40 o 2 5 0 564.30 612.00 5.98 o 3 5 0 0.23 0.80 1.51 o 4 5 0 3.91 3.91 1.29 o 5 5 0 263.77 263.98 4.45 o 6 5 0 72.56 69.64 2.51 o 7 5 0 61.57 62.14 3.58 o 8 5 0 105.14 111.32 4.85 o 9 5 0 0.78 -0.29 1.20 o 10 5 0 0.24 -0.34 0.90 o 0 6 0 23.56 27.17 2.88 o 1 6 0 100.19 96.69 3.38 o 2 6 0 12.86 14.56 1.26 o 3 6 0 442.00 449.17 6.08 o 4 6 0 36.76 35.70 1.85 o 5 6 0 1.07 0.65 1.26 o 6 6 0 17.74 18.99 1.71 o 7 6 0 0.59 -0.29 1.12 o 8 6 0 150.38 167.77 5.39 o 9 6 0 44.93 48.69 2.62 o 1 7 0 11.79 11.29 1.60 o 2 7 0 53.85 53.24 2.72 o 3 7 0 49.76 52.02 2.69 o 4 7 0 115.03 117.41 3.34 o 5 7 0 0.11 -1.68 1.68 o 6 7 0 124.15 125.15 3.49 o 7 7 0 0.31 0.90 1.74 o 8 7 0 2.47 0.23 1.11 o 0 8 0 2.74 6.70 3.50 o 1 8 0 69.39 70.13 3.26 o 2 8 0 28.99 26.72 2.23 o 3 8 0 34.89 41.91 2.76 o 4 8 0 0.28 0.12 1.93 o 5 8 0 48.97 48.25 2.87 o 6 8 0 0.56 4.79 2.00 o 7 8 0 17.57 11.92 2.05 o 1 9 0 5.10 3.15 1.63 o 2 9 0 1.44 2.69 3.65 o 3 9 0 1.04 4.59 3.65 o 4 9 0 4.85 9.04 2.25 o 5 9 0 8.91 11.37 2.11 o -12 1 1 1.99 1.98 1.73 o -11 1 1 3.26 3.69 1.27 o -10 1 1 4.88 4.93 1.14 o -9 1 1 1139.21 1130.77 7.93 o -8 1 1 60.70 57.94 1.95 o -7 1 1 1.98 1.58 0.61 o -6 1 1 50.61 44.53 6.55 o -5 1 1 13.99 15.47 4.05 o -4 1 1 712.33 743.63 17.96 o -3 1 1 2597.58 2416.02 55.19 o -2 1 1 545.81 442.10 7.25 o -1 1 1 296.63 300.28 5.18 o 0 1 1 1326.26 1446.32 16.79 o 1 1 1 2585.95 2511.88 13.25 o 2 1 1 188.96 231.27 4.25 o 3 1 1 523.70 477.07 26.02 o 4 1 1 58.89 59.75 10.07 o 5 1 1 0.16 -1.59 1.88 o 6 1 1 261.43 282.15 3.21 o 7 1 1 4.80 2.97 0.71 o 8 1 1 24.37 22.86 1.45 o 9 1 1 119.17 115.25 3.02 o 10 1 1 6.82 6.54 1.54 o 11 1 1 0.25 1.31 2.14 o -12 2 1 22.95 18.65 1.73 o -11 2 1 131.33 137.17 3.40 o -10 2 1 132.73 129.57 3.60 o -9 2 1 144.19 143.89 3.73 o -8 2 1 17.61 17.53 1.22 o -7 2 1 125.97 132.81 2.55 o -6 2 1 206.30 211.28 2.99 o -5 2 1 13.60 7.48 2.91 o -4 2 1 1283.72 1351.89 22.89 o -3 2 1 371.96 349.19 10.44 o -2 2 1 28243.30 26156.17 77.70 o -1 2 1 84.25 71.19 3.80 o 0 2 1 453.56 487.48 10.20 o 1 2 1 147.12 133.07 4.08 o 2 2 1 140.60 148.72 5.31 o 3 2 1 81.69 65.36 5.95 o 4 2 1 386.29 377.93 15.14 o 5 2 1 1073.84 1098.82 11.51 o 6 2 1 257.98 253.86 3.85 o 7 2 1 547.90 528.85 5.82 o 8 2 1 650.31 634.85 6.79 o 9 2 1 15.87 17.82 1.67 o 10 2 1 33.55 31.15 1.84 o 11 2 1 6.63 3.03 1.85 o -11 3 1 33.73 40.04 1.84 o -10 3 1 0.56 1.25 0.92 o -9 3 1 170.76 166.28 3.99 o -8 3 1 204.24 190.45 3.78 o -7 3 1 341.17 335.43 3.94 o -6 3 1 180.38 181.25 2.81 o -5 3 1 50.67 46.98 1.85 o -4 3 1 582.18 694.12 27.57 o -3 3 1 205.13 240.94 7.94 o -2 3 1 4399.12 4726.16 39.43 o -1 3 1 7.79 8.47 2.29 o 0 3 1 2017.45 1978.84 25.71 o 1 3 1 1113.65 1093.72 15.24 o 2 3 1 333.54 322.77 19.36 o 3 3 1 1.91 7.68 3.00 o 4 3 1 41.88 48.86 4.22 o 5 3 1 62.69 65.25 2.60 o 6 3 1 148.43 153.00 3.51 o 7 3 1 1028.67 1031.90 11.91 o 8 3 1 48.76 52.38 3.32 o 9 3 1 72.67 79.70 2.90 o 10 3 1 8.43 9.90 1.77 o 11 3 1 2.71 6.20 2.25 o -11 4 1 68.52 80.57 3.04 o -10 4 1 119.03 130.48 3.53 o -9 4 1 0.33 0.75 1.33 o -8 4 1 0.01 -0.76 1.57 o -7 4 1 434.23 437.82 5.05 o -6 4 1 3.45 2.51 1.05 o -5 4 1 848.23 873.39 5.99 o -4 4 1 256.40 243.59 3.35 o -3 4 1 2.20 -2.29 2.61 o -2 4 1 9.70 14.59 3.41 o -1 4 1 33.08 23.72 4.36 o 0 4 1 348.00 357.88 11.13 o 1 4 1 221.71 234.66 15.10 o 2 4 1 292.73 287.91 13.70 o 3 4 1 23.79 22.97 1.34 o 4 4 1 541.92 534.70 7.50 o 5 4 1 58.02 50.52 2.06 o 6 4 1 20.80 16.54 2.24 o 7 4 1 2.12 4.77 1.76 o 8 4 1 89.37 101.31 4.10 o 9 4 1 0.50 -0.50 0.50 o 10 4 1 6.62 8.46 1.07 o -10 5 1 10.55 8.67 1.58 o -9 5 1 23.46 23.97 2.58 o -8 5 1 8.47 7.73 1.95 o -7 5 1 5.39 9.46 1.87 o -6 5 1 10.48 10.36 1.35 o -5 5 1 5.93 2.51 0.90 o -4 5 1 241.29 224.62 3.43 o -3 5 1 66.69 72.12 2.24 o -2 5 1 12.71 17.11 1.23 o -1 5 1 360.11 368.47 4.28 o 0 5 1 1249.13 1250.74 12.03 o 1 5 1 139.82 132.27 2.43 o 2 5 1 50.97 47.54 1.47 o 3 5 1 0.30 -0.03 1.18 o 4 5 1 230.06 231.74 5.32 o 5 5 1 408.78 414.34 5.53 o 6 5 1 162.73 156.61 4.41 o 7 5 1 58.52 61.71 4.15 o 8 5 1 1.44 -0.61 2.39 o 9 5 1 0.10 0.30 1.09 o -10 6 1 42.46 38.88 2.02 o -9 6 1 0.21 1.60 1.42 o -8 6 1 47.33 55.29 3.81 o -7 6 1 20.03 17.75 2.51 o -6 6 1 52.95 57.15 2.51 o -5 6 1 44.82 46.21 2.15 o -4 6 1 46.48 46.79 2.14 o -3 6 1 29.50 26.83 1.86 o -2 6 1 1.76 0.03 1.08 o -1 6 1 24.38 26.50 2.01 o 0 6 1 716.18 697.84 7.91 o 1 6 1 4.44 4.76 1.56 o 2 6 1 13.88 13.68 1.59 o 3 6 1 17.23 19.10 2.21 o 4 6 1 0.06 3.16 2.41 o 5 6 1 40.76 38.12 2.80 o 6 6 1 54.10 57.58 2.77 o 7 6 1 0.46 0.23 1.93 o 8 6 1 2.15 0.15 1.11 o 9 6 1 47.87 48.85 2.51 o -9 7 1 0.70 -2.43 2.43 o -8 7 1 2.44 2.14 1.65 o -7 7 1 0.01 -1.54 2.01 o -6 7 1 71.74 64.38 2.87 o -5 7 1 5.98 4.09 1.18 o -4 7 1 19.91 22.70 2.24 o -3 7 1 10.67 9.25 1.44 o -2 7 1 63.56 68.88 2.61 o -1 7 1 9.54 7.69 1.77 o 0 7 1 221.58 215.02 4.70 o 1 7 1 0.44 -1.62 1.62 o 2 7 1 25.15 20.53 2.58 o 3 7 1 0.19 -0.71 1.38 o 4 7 1 63.91 64.67 2.69 o 5 7 1 0.31 -0.91 1.08 o 6 7 1 1.71 1.61 0.88 o 7 7 1 0.79 2.20 1.19 o 8 7 1 9.32 7.86 1.40 o -7 8 1 0.63 1.99 1.56 o -6 8 1 7.86 6.05 2.12 o -5 8 1 18.36 22.37 2.60 o -4 8 1 0.00 -0.84 1.16 o -3 8 1 2.69 3.51 1.46 o -2 8 1 1.27 1.75 1.19 o -1 8 1 11.03 11.94 1.46 o 0 8 1 11.38 8.71 1.35 o 1 8 1 12.21 13.87 2.62 o 2 8 1 7.82 5.89 2.59 o 3 8 1 0.30 -1.94 1.94 o 4 8 1 29.13 25.91 1.92 o 5 8 1 0.01 0.59 0.99 o 6 8 1 59.84 57.20 3.85 o -5 9 1 20.22 21.65 2.74 o -4 9 1 13.53 15.28 5.15 o -3 9 1 0.90 4.51 3.17 o -2 9 1 16.66 15.79 2.32 o -1 9 1 1.12 1.43 2.05 o 0 9 1 2.97 2.97 1.09 o 1 9 1 0.04 1.15 1.12 o 2 9 1 37.80 37.55 2.44 o 3 9 1 3.17 3.51 2.05 o 4 9 1 97.03 93.31 3.33 o -12 0 2 205.44 211.00 7.57 o -11 0 2 123.24 124.10 4.48 o -10 0 2 0.01 4.47 2.67 o -9 0 2 97.77 88.17 3.37 o -8 0 2 659.44 652.55 9.38 o -7 0 2 401.01 385.43 4.96 o -6 0 2 638.12 738.66 29.65 o -5 0 2 57.93 64.47 9.42 o -4 0 2 340.41 365.73 17.37 o -3 0 2 106.57 106.00 9.24 o -2 0 2 952.45 970.23 20.15 o -1 0 2 118.31 116.73 4.47 o 0 0 2 4190.48 3756.08 76.59 o 1 0 2 2706.96 2472.80 56.99 o 2 0 2 1120.02 1169.57 24.81 o 3 0 2 4867.05 5071.64 86.19 o 4 0 2 2353.82 2675.00 31.60 o 5 0 2 721.91 713.12 8.27 o 6 0 2 680.71 661.56 7.14 o 7 0 2 52.91 52.49 2.35 o 8 0 2 139.71 138.20 4.26 o 9 0 2 38.65 37.34 2.73 o 10 0 2 83.65 83.52 7.72 o -12 1 2 0.36 0.10 0.96 o -11 1 2 686.33 707.22 10.01 o -10 1 2 24.32 24.52 1.81 o -9 1 2 154.35 148.81 3.17 o -8 1 2 48.10 50.17 1.78 o -7 1 2 110.20 107.64 2.19 o -6 1 2 33.25 37.23 6.91 o -5 1 2 2475.53 2510.87 53.47 o -4 1 2 6764.01 6838.29 59.20 o -3 1 2 830.96 814.82 15.97 o -2 1 2 2565.40 2582.83 19.94 o -1 1 2 651.06 679.68 10.95 o 0 1 2 425.06 438.62 8.30 o 1 1 2 512.28 506.16 12.29 o 2 1 2 1792.87 1720.69 14.55 o 3 1 2 97.47 95.96 4.99 o 4 1 2 233.51 228.57 11.68 o 5 1 2 367.14 372.54 3.82 o 6 1 2 33.45 36.71 1.58 o 7 1 2 9.85 9.13 1.09 o 8 1 2 19.19 19.04 1.36 o 9 1 2 0.00 -0.59 0.91 o 10 1 2 24.43 21.49 2.09 o -12 2 2 79.92 92.32 2.71 o -11 2 2 217.90 231.43 4.75 o -10 2 2 37.41 28.53 1.96 o -9 2 2 39.94 40.42 1.93 o -8 2 2 33.87 32.34 1.31 o -7 2 2 231.33 240.11 2.93 o -6 2 2 87.90 94.79 2.93 o -5 2 2 41.05 42.01 6.09 o -4 2 2 166.15 176.80 16.93 o -3 2 2 4.58 11.96 2.13 o -2 2 2 22704.16 22133.48 268.19 o -1 2 2 1002.84 1006.05 9.51 o 0 2 2 55.49 57.69 5.54 o 1 2 2 1228.60 1231.62 28.61 o 2 2 2 3.88 4.38 3.13 o 3 2 2 156.32 196.10 11.31 o 4 2 2 250.23 243.41 6.14 o 5 2 2 4.23 4.19 0.97 o 6 2 2 23.84 26.91 1.60 o 7 2 2 478.22 466.21 5.78 o 8 2 2 178.63 192.14 4.10 o 9 2 2 0.00 -1.10 1.10 o 10 2 2 28.25 33.74 2.63 o -12 3 2 0.24 -1.16 1.16 o -11 3 2 54.02 56.74 2.39 o -10 3 2 80.09 75.62 3.11 o -9 3 2 0.88 1.77 0.93 o -8 3 2 0.18 1.68 1.00 o -7 3 2 259.87 241.80 3.37 o -6 3 2 654.57 652.06 6.47 o -5 3 2 15.13 15.74 1.85 o -4 3 2 176.27 177.57 9.26 o -3 3 2 888.08 942.04 15.41 o -2 3 2 46.53 34.34 3.30 o -1 3 2 543.64 570.22 10.63 o 0 3 2 5.04 7.44 2.53 o 1 3 2 381.11 326.84 15.97 o 2 3 2 2344.05 2427.04 46.79 o 3 3 2 10.14 8.41 5.98 o 4 3 2 778.80 768.29 10.24 o 5 3 2 0.31 0.21 1.64 o 6 3 2 142.66 146.93 4.33 o 7 3 2 329.54 328.68 5.58 o 8 3 2 23.00 22.13 1.59 o 9 3 2 1.14 0.84 0.74 o 10 3 2 0.07 -1.35 1.35 o -11 4 2 13.23 17.84 1.68 o -10 4 2 59.28 60.29 3.21 o -9 4 2 10.06 12.85 2.00 o -8 4 2 2.72 3.09 1.51 o -7 4 2 12.76 11.35 1.34 o -6 4 2 49.04 50.00 1.97 o -5 4 2 62.08 71.00 2.02 o -4 4 2 3282.91 3373.88 14.62 o -3 4 2 455.66 464.94 12.44 o -2 4 2 659.93 631.88 15.52 o -1 4 2 379.87 356.75 13.62 o 0 4 2 89.44 77.78 5.75 o 1 4 2 179.04 187.14 11.65 o 2 4 2 232.37 228.79 4.47 o 3 4 2 161.64 152.97 2.57 o 4 4 2 56.45 58.14 2.42 o 5 4 2 344.72 354.78 5.81 o 6 4 2 772.05 774.57 14.64 o 7 4 2 1.90 2.50 1.40 o 8 4 2 29.99 27.53 2.21 o 9 4 2 1.24 0.41 0.94 o -11 5 2 0.01 -0.13 1.01 o -10 5 2 2.40 1.16 0.96 o -9 5 2 2.55 1.53 1.58 o -8 5 2 286.93 278.47 5.67 o -7 5 2 1.70 -0.08 1.71 o -6 5 2 92.44 98.07 2.67 o -5 5 2 175.07 165.95 3.03 o -4 5 2 137.69 138.84 2.54 o -3 5 2 87.85 87.25 2.18 o -2 5 2 430.26 443.04 5.34 o -1 5 2 94.01 86.83 2.47 o 0 5 2 3.27 3.75 0.98 o 1 5 2 325.70 315.60 4.91 o 2 5 2 460.57 477.38 5.32 o 3 5 2 23.43 19.89 1.71 o 4 5 2 37.98 35.34 2.53 o 5 5 2 532.48 534.56 11.76 o 6 5 2 1.22 3.73 1.53 o 7 5 2 149.84 155.23 4.25 o 8 5 2 2.81 3.00 1.46 o 9 5 2 0.02 0.98 0.98 o -10 6 2 12.46 18.64 1.64 o -9 6 2 108.49 117.92 3.97 o -8 6 2 16.68 12.98 2.23 o -7 6 2 60.61 57.59 3.22 o -6 6 2 61.80 58.45 2.55 o -5 6 2 28.09 24.15 2.04 o -4 6 2 70.95 69.02 2.34 o -3 6 2 140.43 155.40 3.17 o -2 6 2 105.31 108.64 2.54 o -1 6 2 64.90 67.55 2.68 o 0 6 2 50.74 52.36 2.43 o 1 6 2 21.14 21.64 1.63 o 2 6 2 50.75 51.07 3.06 o 3 6 2 13.25 14.57 2.86 o 4 6 2 0.98 2.97 1.45 o 5 6 2 2.06 0.18 1.82 o 6 6 2 53.08 58.35 2.83 o 7 6 2 46.16 41.73 2.09 o 8 6 2 3.27 2.20 0.94 o -9 7 2 21.35 19.87 1.90 o -8 7 2 16.96 13.01 1.81 o -7 7 2 0.14 1.59 1.49 o -6 7 2 23.09 21.07 2.19 o -5 7 2 16.00 14.01 2.07 o -4 7 2 55.00 50.74 2.63 o -3 7 2 39.72 40.20 2.18 o -2 7 2 55.58 55.32 2.44 o -1 7 2 76.75 72.70 2.53 o 0 7 2 23.20 21.37 1.94 o 1 7 2 30.93 29.60 2.91 o 2 7 2 139.80 146.05 4.79 o 3 7 2 356.90 381.02 10.99 o 4 7 2 61.76 64.27 2.86 o 5 7 2 13.27 12.80 1.50 o 6 7 2 21.82 24.23 1.89 o 7 7 2 7.14 10.42 2.10 o -7 8 2 7.63 6.69 2.18 o -6 8 2 27.43 29.00 2.92 o -5 8 2 79.54 79.31 3.62 o -4 8 2 11.53 12.66 1.95 o -3 8 2 18.87 20.70 2.21 o -2 8 2 0.45 0.19 1.18 o -1 8 2 1.36 0.13 1.21 o 0 8 2 1.37 2.43 2.57 o 1 8 2 35.46 30.71 3.65 o 2 8 2 1.01 3.72 2.02 o 3 8 2 15.83 14.66 1.69 o 4 8 2 6.98 4.70 1.66 o 5 8 2 6.44 9.98 1.19 o -5 9 2 1.01 0.43 1.27 o -4 9 2 16.84 13.56 2.04 o -3 9 2 0.62 -0.62 1.22 o -2 9 2 84.20 73.37 3.09 o -1 9 2 4.90 4.49 1.03 o 0 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