#------------------------------------------------------------------------------ #$Date: 2021-09-11 05:00:10 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022454.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_2022454 _cell_angle_alpha 90.000 _cell_angle_beta 102.742 _cell_angle_gamma 90.000 _cell_length_a 14.6858 _cell_length_b 8.3613 _cell_length_c 9.7878 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8179 _cod_data_source_file yp32193sup4.hkl _cod_data_source_block 3 _shelx_title ' UMD2152B_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.90 _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 4 0 0 97.99 76.35 1.57 o 5 0 0 27.60 40.49 2.84 o 6 0 0 2469.10 2522.32 25.28 o 7 0 0 47.28 42.37 1.83 o 8 0 0 146.21 118.33 2.73 o 9 0 0 249.70 265.08 4.13 o 10 0 0 36.74 40.43 1.91 o 11 0 0 441.92 433.07 6.19 o 12 0 0 456.62 450.22 6.08 o 13 0 0 0.04 0.03 1.41 o 14 0 0 178.51 172.96 4.70 o 15 0 0 23.62 21.58 2.78 o 16 0 0 28.77 30.62 2.60 o 17 0 0 3.63 4.03 1.66 o 1 1 0 272.72 272.52 2.51 o 2 1 0 40.98 40.82 0.69 o 5 1 0 522.09 531.84 4.14 o 6 1 0 325.27 296.20 2.73 o 7 1 0 38.68 49.71 1.28 o 8 1 0 944.26 959.95 7.18 o 9 1 0 63.40 63.78 1.51 o 10 1 0 55.38 52.35 1.52 o 11 1 0 241.45 239.55 3.31 o 12 1 0 42.20 43.20 2.27 o 13 1 0 43.59 40.49 2.71 o 14 1 0 2.13 3.25 1.64 o 15 1 0 122.43 135.64 2.94 o 16 1 0 13.52 16.75 1.28 o 17 1 0 0.40 1.72 0.90 o 1 2 0 3.75 8.13 0.44 o 3 2 0 1852.87 1799.24 11.61 o 4 2 0 1064.05 1048.51 7.06 o 5 2 0 51.91 55.99 1.10 o 6 2 0 0.38 3.36 0.63 o 7 2 0 1000.49 1024.66 7.20 o 8 2 0 708.68 706.24 5.30 o 9 2 0 258.90 248.07 2.57 o 10 2 0 33.29 26.77 1.42 o 11 2 0 25.27 29.90 1.33 o 12 2 0 13.23 8.77 1.01 o 13 2 0 0.92 -0.52 0.89 o 14 2 0 19.36 20.28 1.41 o 15 2 0 5.60 4.25 0.89 o 16 2 0 1.35 1.95 0.88 o 17 2 0 13.99 20.53 1.97 o 1 3 0 9.15 8.80 0.52 o 2 3 0 250.72 274.82 2.22 o 3 3 0 18.26 14.76 0.71 o 4 3 0 280.10 321.76 2.94 o 5 3 0 154.69 127.96 1.80 o 6 3 0 470.69 474.90 4.15 o 7 3 0 438.95 486.65 3.91 o 8 3 0 44.09 51.56 1.30 o 9 3 0 19.70 19.61 1.20 o 10 3 0 27.30 25.60 1.25 o 11 3 0 16.94 16.65 1.07 o 12 3 0 23.29 23.15 1.52 o 13 3 0 81.57 84.40 1.99 o 14 3 0 53.82 48.20 3.15 o 15 3 0 16.31 17.04 1.51 o 16 3 0 8.72 8.35 1.48 o 0 4 0 277.87 280.58 3.17 o 1 4 0 433.87 441.15 3.51 o 2 4 0 511.61 541.00 3.85 o 3 4 0 39.97 37.36 1.00 o 4 4 0 195.27 211.47 2.15 o 5 4 0 0.45 0.34 0.58 o 6 4 0 117.78 120.95 1.66 o 7 4 0 118.84 124.95 1.92 o 8 4 0 220.74 229.23 2.58 o 9 4 0 95.13 95.34 2.04 o 10 4 0 20.42 24.90 1.40 o 11 4 0 12.68 12.29 1.24 o 12 4 0 4.52 2.48 1.06 o 13 4 0 0.05 -1.08 1.08 o 14 4 0 9.83 7.81 1.34 o 15 4 0 2.23 2.39 1.28 o 16 4 0 4.54 4.83 1.51 o 1 5 0 19.13 16.70 0.70 o 2 5 0 4.94 4.43 0.52 o 3 5 0 107.77 100.34 1.36 o 4 5 0 209.91 191.18 2.14 o 5 5 0 34.75 33.87 1.05 o 6 5 0 90.70 86.31 1.52 o 7 5 0 66.07 69.56 1.59 o 8 5 0 95.93 96.38 2.09 o 9 5 0 309.31 302.82 3.61 o 10 5 0 0.34 1.43 1.14 o 11 5 0 30.92 30.60 2.14 o 12 5 0 6.33 6.72 1.15 o 13 5 0 97.66 98.31 2.50 o 14 5 0 8.15 7.10 1.37 o 15 5 0 1.71 -0.70 1.43 o 0 6 0 726.03 720.64 7.96 o 1 6 0 22.09 17.19 0.94 o 2 6 0 77.40 73.42 1.42 o 3 6 0 172.65 182.42 2.02 o 4 6 0 3.96 3.48 0.69 o 5 6 0 100.81 95.57 1.58 o 6 6 0 0.08 -0.72 0.72 o 7 6 0 113.60 105.51 1.94 o 8 6 0 40.89 41.10 1.57 o 9 6 0 450.09 460.79 5.18 o 10 6 0 3.06 3.15 0.99 o 11 6 0 0.33 1.03 1.08 o 12 6 0 12.82 11.13 1.30 o 13 6 0 42.15 43.38 1.86 o 14 6 0 2.61 1.92 1.57 o 1 7 0 143.72 145.51 2.41 o 2 7 0 70.85 68.99 1.90 o 3 7 0 264.35 278.67 3.53 o 4 7 0 186.39 179.18 2.57 o 5 7 0 6.12 7.53 0.76 o 6 7 0 98.87 102.80 2.08 o 7 7 0 8.04 7.33 1.09 o 8 7 0 18.52 22.06 1.18 o 9 7 0 15.41 14.78 1.15 o 10 7 0 20.78 15.77 1.45 o 11 7 0 7.25 6.75 1.10 o 12 7 0 48.53 45.12 1.95 o 0 8 0 93.65 101.78 3.37 o 1 8 0 173.19 176.76 3.32 o 2 8 0 16.68 19.57 1.76 o 3 8 0 1.83 2.55 1.24 o 4 8 0 1.41 0.99 1.10 o 5 8 0 15.98 13.46 1.39 o 6 8 0 37.19 34.02 1.52 o 7 8 0 150.78 156.75 3.06 o 8 8 0 0.03 -0.05 0.60 o 9 8 0 0.49 0.70 0.67 o 10 8 0 14.21 14.03 1.51 o 1 9 0 39.05 30.99 1.81 o 2 9 0 2.44 0.13 1.84 o 3 9 0 1.63 -0.27 1.21 o 4 9 0 26.60 30.87 1.63 o 5 9 0 65.51 66.72 2.23 o 6 9 0 12.18 12.54 1.63 o 7 9 0 17.85 19.35 1.67 o 8 9 0 0.23 1.35 1.13 o 0 10 0 0.16 -1.82 1.91 o 1 10 0 0.75 0.09 1.29 o 2 10 0 4.13 5.25 2.54 o 3 10 0 4.82 6.36 1.71 o -17 1 1 7.84 7.33 1.28 o -16 1 1 4.39 4.07 1.24 o -15 1 1 5.19 1.99 1.15 o -14 1 1 8.74 11.46 1.43 o -13 1 1 4.36 3.88 1.00 o -12 1 1 135.39 130.14 2.19 o -11 1 1 254.35 231.87 2.69 o -10 1 1 0.03 -0.38 0.71 o -9 1 1 301.07 356.40 3.21 o -8 1 1 138.04 156.93 1.92 o -7 1 1 10.64 11.74 0.72 o -6 1 1 414.65 402.06 3.18 o -5 1 1 1127.73 1120.24 7.87 o -4 1 1 426.95 424.90 6.07 o -3 1 1 1113.87 1127.65 8.03 o -2 1 1 435.10 525.50 4.15 o -1 1 1 448.74 437.78 6.76 o 2 1 1 1392.52 1283.70 8.03 o 3 1 1 769.61 834.45 5.66 o 4 1 1 190.45 212.53 2.08 o 5 1 1 318.00 302.17 2.50 o 6 1 1 1.02 -0.48 0.61 o 7 1 1 2788.07 2892.05 18.10 o 8 1 1 270.04 263.09 2.65 o 9 1 1 163.96 177.63 2.20 o 10 1 1 247.56 253.45 2.67 o 11 1 1 254.19 249.19 2.79 o 12 1 1 4.92 2.41 0.89 o 13 1 1 175.98 154.52 3.38 o 14 1 1 0.55 -0.47 1.08 o 15 1 1 13.83 11.49 1.29 o 16 1 1 22.35 25.50 1.78 o 17 1 1 0.06 -0.71 1.79 o -17 2 1 0.34 -0.44 1.13 o -16 2 1 0.06 0.43 1.23 o -15 2 1 70.52 81.83 2.57 o -14 2 1 208.04 205.00 3.25 o -13 2 1 50.40 50.93 1.75 o -12 2 1 22.63 19.63 1.55 o -11 2 1 92.59 85.81 2.03 o -10 2 1 1.97 3.28 0.85 o -9 2 1 606.84 590.71 5.41 o -8 2 1 109.13 103.93 1.80 o -7 2 1 1539.11 1550.10 10.42 o -6 2 1 2.09 1.41 0.57 o -5 2 1 176.17 176.01 1.96 o -4 2 1 196.83 206.69 1.98 o -3 2 1 209.09 218.08 2.06 o 0 2 1 577.26 671.04 5.43 o 1 2 1 2783.32 2779.81 62.47 o 2 2 1 383.36 380.27 2.88 o 3 2 1 2570.53 2379.17 17.52 o 4 2 1 1577.18 1583.48 10.46 o 5 2 1 0.38 1.20 0.73 o 6 2 1 313.55 300.39 2.74 o 7 2 1 420.68 386.80 3.70 o 8 2 1 663.58 682.26 4.97 o 9 2 1 0.12 0.93 0.61 o 10 2 1 58.85 54.10 1.40 o 11 2 1 71.02 77.28 1.60 o 12 2 1 158.56 164.06 2.53 o 13 2 1 2.88 0.59 0.87 o 14 2 1 6.69 7.38 1.34 o 15 2 1 24.66 18.82 1.57 o 16 2 1 0.33 -0.71 1.01 o -17 3 1 3.39 4.27 3.98 o -16 3 1 13.35 11.61 1.21 o -15 3 1 15.88 19.38 1.35 o -14 3 1 8.69 9.32 1.16 o -13 3 1 11.44 12.74 1.17 o -12 3 1 69.06 70.47 1.94 o -11 3 1 0.18 1.18 0.85 o -10 3 1 1538.38 1537.51 14.99 o -9 3 1 27.98 27.68 1.73 o -8 3 1 0.86 1.33 0.65 o -7 3 1 52.61 48.41 1.49 o -6 3 1 8.44 5.62 0.66 o -5 3 1 648.14 603.15 4.93 o -4 3 1 2234.97 2298.90 14.38 o -3 3 1 1334.28 1408.77 9.36 o -2 3 1 94.42 113.46 1.29 o 0 3 1 48.24 44.96 1.14 o 1 3 1 135.30 125.05 1.38 o 2 3 1 99.23 117.85 1.25 o 3 3 1 1458.12 1380.59 8.85 o 4 3 1 1358.24 1314.69 8.86 o 5 3 1 709.74 663.14 5.42 o 6 3 1 38.60 26.85 1.34 o 7 3 1 170.83 135.91 1.87 o 8 3 1 97.28 98.75 1.74 o 9 3 1 248.52 264.60 3.02 o 10 3 1 2.11 0.91 1.05 o 11 3 1 21.12 21.50 1.29 o 12 3 1 150.89 145.63 2.58 o 13 3 1 94.01 89.14 2.45 o 14 3 1 109.23 121.66 2.80 o 15 3 1 14.00 17.72 1.54 o 16 3 1 4.68 7.61 1.48 o -16 4 1 67.52 79.03 5.00 o -15 4 1 0.19 2.28 1.25 o -14 4 1 2.84 -0.23 1.05 o -13 4 1 1.65 0.86 0.99 o -12 4 1 0.00 -0.95 0.95 o -11 4 1 49.76 47.83 1.95 o -10 4 1 11.00 16.02 1.03 o -9 4 1 110.00 104.79 2.18 o -8 4 1 164.54 159.79 2.26 o -7 4 1 387.27 365.88 3.39 o -6 4 1 1692.69 1659.22 10.73 o -5 4 1 821.43 839.85 5.83 o -4 4 1 189.57 182.51 1.92 o -3 4 1 947.26 1010.64 7.36 o -2 4 1 272.58 279.38 2.54 o -1 4 1 435.12 454.36 3.70 o 0 4 1 1198.16 1188.32 9.28 o 1 4 1 420.31 399.39 3.37 o 2 4 1 425.41 419.14 3.92 o 3 4 1 387.79 361.02 2.96 o 4 4 1 36.33 47.47 1.11 o 5 4 1 739.41 747.15 5.52 o 6 4 1 16.16 14.34 0.85 o 7 4 1 40.22 43.37 1.55 o 8 4 1 261.39 269.34 2.95 o 9 4 1 111.92 114.20 2.02 o 10 4 1 263.59 270.35 3.50 o 11 4 1 250.88 248.78 3.60 o 12 4 1 26.51 30.08 1.47 o 13 4 1 0.90 -0.50 1.03 o 14 4 1 0.27 -0.35 1.08 o 15 4 1 1.40 4.59 1.38 o -15 5 1 0.15 1.32 1.22 o -14 5 1 20.45 24.88 1.75 o -13 5 1 61.93 65.54 3.38 o -12 5 1 88.69 92.45 2.03 o -11 5 1 111.90 103.95 2.95 o -10 5 1 0.17 1.08 1.04 o -9 5 1 15.84 14.39 1.31 o -8 5 1 86.97 89.17 1.61 o -7 5 1 10.65 12.06 0.83 o -6 5 1 17.36 24.50 0.91 o -5 5 1 129.66 127.65 1.66 o -4 5 1 207.03 178.27 2.06 o -3 5 1 285.86 266.27 2.44 o -2 5 1 1017.58 1027.40 7.05 o -1 5 1 150.86 145.80 1.69 o 0 5 1 43.93 44.74 1.15 o 1 5 1 83.47 86.38 1.43 o 2 5 1 227.25 215.27 2.31 o 3 5 1 168.69 158.39 1.72 o 4 5 1 0.37 -0.03 0.60 o 5 5 1 146.42 151.54 1.88 o 6 5 1 374.25 392.57 3.38 o 7 5 1 295.97 298.94 3.27 o 8 5 1 38.18 42.78 1.56 o 9 5 1 7.63 3.73 0.99 o 10 5 1 45.96 48.16 1.94 o 11 5 1 1.59 0.39 1.17 o 12 5 1 10.91 12.21 1.44 o 13 5 1 0.04 -1.06 1.06 o 14 5 1 29.50 30.24 1.94 o -14 6 1 10.81 11.03 1.39 o -13 6 1 1.08 -0.58 0.78 o -12 6 1 1.79 2.51 0.82 o -11 6 1 20.73 20.82 1.51 o -10 6 1 113.58 119.97 2.53 o -9 6 1 0.48 0.43 0.87 o -8 6 1 237.08 247.76 2.99 o -7 6 1 6.15 3.21 0.80 o -6 6 1 35.42 34.40 1.19 o -5 6 1 1.18 1.62 0.69 o -4 6 1 0.67 0.85 0.64 o -3 6 1 184.96 202.18 2.35 o -2 6 1 93.94 102.72 1.56 o -1 6 1 20.10 18.04 0.86 o 0 6 1 65.34 64.43 1.36 o 1 6 1 6.08 3.57 0.71 o 2 6 1 139.47 144.93 2.14 o 3 6 1 75.58 82.65 1.71 o 4 6 1 308.88 301.61 2.74 o 5 6 1 3.25 3.67 0.78 o 6 6 1 81.55 82.67 1.65 o 7 6 1 0.54 0.77 0.74 o 8 6 1 12.81 14.87 1.13 o 9 6 1 14.17 12.76 1.19 o 10 6 1 7.11 8.07 1.22 o 11 6 1 8.85 11.94 1.39 o 12 6 1 2.51 2.89 1.14 o 13 6 1 42.07 48.55 3.30 o -12 7 1 0.30 0.73 0.86 o -11 7 1 0.21 0.36 0.80 o -10 7 1 10.36 5.94 0.91 o -9 7 1 35.03 33.12 1.50 o -8 7 1 8.97 9.47 1.02 o -7 7 1 20.46 22.67 1.24 o -6 7 1 47.45 48.03 1.40 o -5 7 1 0.16 -0.65 0.69 o -4 7 1 3.21 3.95 0.82 o -3 7 1 11.92 12.35 0.75 o -2 7 1 24.03 25.53 1.07 o -1 7 1 26.81 24.62 1.50 o 0 7 1 65.87 72.44 1.54 o 1 7 1 10.88 10.67 1.08 o 2 7 1 79.17 72.99 2.05 o 3 7 1 17.16 16.13 1.19 o 4 7 1 21.68 25.45 1.38 o 5 7 1 46.31 48.44 1.30 o 6 7 1 1.42 0.53 0.75 o 7 7 1 29.78 29.40 1.39 o 8 7 1 100.96 100.84 2.62 o 9 7 1 23.95 23.18 1.44 o 10 7 1 3.69 3.21 0.85 o 11 7 1 6.67 6.02 1.24 o 12 7 1 32.28 28.95 1.97 o -11 8 1 11.22 7.02 1.43 o -10 8 1 0.11 -0.68 0.68 o -9 8 1 0.02 0.42 1.00 o -8 8 1 48.47 46.69 2.76 o -7 8 1 0.36 -0.61 0.61 o -6 8 1 0.07 -0.59 0.59 o -5 8 1 18.17 16.03 1.05 o -4 8 1 2.64 2.37 1.34 o -3 8 1 10.01 11.07 1.35 o -2 8 1 0.00 1.18 1.08 o -1 8 1 109.33 106.83 2.29 o 0 8 1 0.16 1.42 1.11 o 1 8 1 18.62 25.58 1.46 o 2 8 1 0.56 0.18 0.75 o 3 8 1 46.24 42.40 1.42 o 4 8 1 21.10 19.08 1.30 o 5 8 1 6.78 8.26 1.50 o 6 8 1 104.83 101.22 2.76 o 7 8 1 0.59 1.55 0.98 o 8 8 1 55.50 53.84 2.69 o 9 8 1 0.02 -0.90 1.11 o 10 8 1 6.47 5.85 1.12 o -8 9 1 7.59 9.46 1.65 o -7 9 1 11.14 8.40 1.22 o -6 9 1 2.78 0.31 0.94 o -5 9 1 13.97 12.72 1.51 o -4 9 1 20.96 17.17 1.50 o -3 9 1 7.12 4.47 1.35 o -2 9 1 2.19 -0.72 1.17 o -1 9 1 27.16 26.88 2.26 o 0 9 1 19.88 23.16 2.15 o 1 9 1 3.63 1.14 1.62 o 2 9 1 5.16 3.34 1.40 o 3 9 1 37.99 36.50 2.10 o 4 9 1 34.14 29.27 1.71 o 5 9 1 43.21 39.98 2.20 o 6 9 1 0.49 -0.09 1.02 o 7 9 1 1.09 1.36 1.05 o -3 10 1 5.58 4.87 1.07 o -2 10 1 4.73 1.29 1.69 o -1 10 1 0.55 -0.32 1.87 o 0 10 1 71.45 71.40 3.78 o 1 10 1 24.82 21.04 1.96 o 2 10 1 13.13 9.78 2.11 o -17 0 2 0.03 -1.26 1.78 o -16 0 2 4.23 6.19 1.98 o -15 0 2 20.48 21.64 2.68 o -14 0 2 103.19 104.21 5.00 o -13 0 2 151.67 154.06 6.57 o -12 0 2 20.70 22.71 1.71 o -11 0 2 743.75 763.70 9.07 o -10 0 2 0.59 0.70 0.98 o -9 0 2 13.37 17.00 1.75 o -8 0 2 3048.03 3048.14 34.05 o -7 0 2 1657.02 1685.41 22.37 o -6 0 2 2133.32 2051.25 23.08 o -5 0 2 1318.86 1248.03 14.27 o -4 0 2 17.82 18.22 1.61 o -3 0 2 1251.77 1284.69 14.43 o -1 0 2 690.25 733.66 12.63 o 0 0 2 5.81 13.26 0.76 o 1 0 2 375.30 279.71 3.08 o 2 0 2 2023.00 2083.75 24.56 o 4 0 2 2424.37 2296.11 21.00 o 5 0 2 1810.93 1818.16 17.02 o 6 0 2 311.07 298.49 4.22 o 7 0 2 495.22 567.97 6.74 o 8 0 2 2.74 -0.22 0.95 o 9 0 2 266.69 233.88 3.68 o 10 0 2 32.95 35.02 1.96 o 11 0 2 358.80 366.50 5.44 o 12 0 2 32.20 34.54 2.61 o 13 0 2 281.91 278.47 5.59 o 14 0 2 1.12 -1.06 1.39 o 15 0 2 3.99 7.27 1.64 o 16 0 2 0.68 -0.18 1.61 o -17 1 2 6.14 3.14 1.36 o -16 1 2 2.91 0.22 1.36 o -15 1 2 0.11 -0.17 1.23 o -14 1 2 2.33 1.77 1.03 o -13 1 2 48.91 49.21 1.83 o -12 1 2 6.90 5.46 1.07 o -11 1 2 355.07 370.55 3.85 o -10 1 2 280.13 260.41 3.10 o -9 1 2 279.70 285.60 3.01 o -8 1 2 237.57 210.64 2.52 o -7 1 2 572.57 551.81 4.35 o -6 1 2 1.86 2.33 0.55 o -5 1 2 129.72 115.41 1.41 o -3 1 2 268.06 273.12 3.68 o -1 1 2 254.57 241.13 2.28 o 0 1 2 1908.35 2008.14 22.50 o 1 1 2 1827.00 1773.22 14.44 o 2 1 2 47.08 41.50 0.81 o 3 1 2 265.07 310.86 4.95 o 4 1 2 85.83 93.26 1.19 o 5 1 2 2.30 1.88 0.58 o 6 1 2 509.87 491.17 3.94 o 7 1 2 1283.10 1287.27 8.94 o 8 1 2 475.34 465.22 3.76 o 9 1 2 206.27 193.09 2.28 o 10 1 2 70.37 63.59 1.69 o 11 1 2 6.26 2.19 0.98 o 12 1 2 0.63 0.69 1.07 o 13 1 2 36.34 33.48 1.58 o 14 1 2 30.35 25.77 1.93 o 15 1 2 31.57 30.79 1.59 o 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