#------------------------------------------------------------------------------ #$Date: 2021-08-26 05:04:31 +0300 (Thu, 26 Aug 2021) $ #$Revision: 268227 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022434.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_2022434 _cell_angle_alpha 90.000 _cell_angle_beta 96.750 _cell_angle_gamma 90.000 _cell_length_a 18.6162 _cell_length_b 20.7132 _cell_length_c 12.9942 _exptl_crystal_F_000 2008.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ep30194sup5.hkl _cod_data_source_block 4 _shelx_title ' p21c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.05 _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 127773.95 110180.97 2883.43 o 3 0 0 19662.64 18472.13 579.83 o 4 0 0 148743.03 141560.57 3703.05 o 5 0 0 27770.47 27246.05 967.37 o 6 0 0 49213.61 46477.15 1329.76 o 7 0 0 24.94 66.26 43.49 o 8 0 0 37355.76 38494.94 1113.58 o 9 0 0 4671.31 4441.11 175.36 o 10 0 0 21014.67 22225.90 634.25 o 11 0 0 257.66 240.45 88.21 o 12 0 0 20.77 -61.73 63.65 o 13 0 0 1.27 -18.65 86.26 o 14 0 0 26.57 -72.81 72.81 o 15 0 0 53.08 9.93 91.94 o 16 0 0 11.18 18.71 101.02 o 17 0 0 2119.98 2498.55 246.20 o 18 0 0 250.30 454.01 209.63 o 19 0 0 324.24 153.50 177.48 o 20 0 0 36.13 -38.77 182.47 o 21 0 0 451.07 247.03 218.20 o 1 1 0 30342.83 15777.42 891.60 o 2 1 0 10.98 23.78 8.04 o 3 1 0 12618.98 12178.42 286.58 o 4 1 0 3092.41 2646.75 123.40 o 5 1 0 48404.95 45696.24 959.16 o 6 1 0 6521.33 5929.94 178.17 o 7 1 0 18054.50 18527.97 381.82 o 8 1 0 5027.96 5310.09 180.26 o 9 1 0 2511.30 2827.51 94.25 o 10 1 0 1713.71 1693.29 70.31 o 11 1 0 23.21 55.52 43.53 o 12 1 0 2532.18 2812.25 116.43 o 13 1 0 0.01 -37.72 53.54 o 14 1 0 763.71 898.36 94.59 o 15 1 0 1.15 -67.75 67.75 o 16 1 0 60.50 12.14 77.14 o 17 1 0 562.18 421.88 115.07 o 18 1 0 76.39 -54.98 130.71 o 19 1 0 7.39 -120.55 120.55 o 20 1 0 26.59 138.29 133.22 o 21 1 0 179.14 76.16 135.53 o 0 2 0 11291.32 13119.33 471.32 o 1 2 0 253.00 260.25 9.34 o 2 2 0 7188.45 7132.90 138.49 o 3 2 0 5100.37 4677.71 101.60 o 4 2 0 14.22 22.72 17.39 o 5 2 0 58698.43 55712.38 1074.49 o 6 2 0 173.33 123.24 26.35 o 7 2 0 17847.74 17810.04 396.32 o 8 2 0 3463.40 3591.60 110.85 o 9 2 0 12399.39 12481.22 286.49 o 10 2 0 2424.30 2406.74 91.18 o 11 2 0 12146.51 12908.84 315.75 o 12 2 0 1281.04 1112.59 70.68 o 13 2 0 5723.31 6097.87 207.31 o 14 2 0 1203.09 1094.88 81.72 o 15 2 0 3342.96 3631.10 152.50 o 16 2 0 2704.69 3068.75 157.02 o 17 2 0 2530.59 2830.51 192.66 o 18 2 0 1576.82 1520.26 216.25 o 19 2 0 341.56 289.77 137.08 o 20 2 0 868.01 797.30 201.78 o 21 2 0 103.20 -16.08 136.15 o 1 3 0 7234.19 7030.87 130.22 o 2 3 0 14975.94 14730.84 274.51 o 3 3 0 599.11 629.01 29.47 o 4 3 0 3118.73 2831.74 71.55 o 5 3 0 3317.49 2997.33 78.50 o 6 3 0 15916.27 15992.93 319.88 o 7 3 0 7180.55 7253.42 162.79 o 8 3 0 11221.48 11137.87 230.92 o 9 3 0 8966.00 9575.49 203.15 o 10 3 0 18770.00 20411.34 404.07 o 11 3 0 3892.85 3998.36 120.87 o 12 3 0 4051.43 4432.69 180.54 o 13 3 0 5108.05 5673.87 205.08 o 14 3 0 2937.78 3312.82 172.03 o 15 3 0 1565.35 1832.72 136.23 o 16 3 0 2841.37 3038.77 211.68 o 17 3 0 1351.17 1136.91 130.57 o 18 3 0 2334.80 2347.62 212.28 o 19 3 0 917.40 1044.27 200.39 o 20 3 0 398.43 364.05 140.04 o 21 3 0 158.43 -65.35 147.18 o 0 4 0 40153.00 36697.80 1369.85 o 1 4 0 17560.25 17468.60 326.14 o 2 4 0 1559.36 1515.04 38.97 o 3 4 0 22674.35 21460.36 411.26 o 4 4 0 28.04 43.47 18.80 o 5 4 0 127.65 65.63 23.17 o 6 4 0 1755.31 1848.08 60.89 o 7 4 0 45.37 76.53 29.23 o 8 4 0 2102.54 2181.38 70.69 o 9 4 0 3900.80 3794.87 102.77 o 10 4 0 1335.73 1498.25 65.86 o 11 4 0 1248.83 1392.93 92.85 o 12 4 0 40.64 44.04 47.00 o 13 4 0 2345.86 2755.58 108.93 o 14 4 0 533.24 585.05 74.91 o 15 4 0 16.93 62.56 84.58 o 16 4 0 382.36 192.21 103.04 o 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105.52 o 19 7 0 146.95 -119.21 119.21 o 20 7 0 6.59 -87.93 115.96 o 21 7 0 16.41 72.49 195.61 o 0 8 0 42718.11 39183.22 1320.03 o 1 8 0 490.46 510.91 37.16 o 2 8 0 58725.28 56514.49 1103.13 o 3 8 0 306.64 419.02 32.26 o 4 8 0 38060.26 36954.04 689.51 o 5 8 0 219.80 165.90 27.43 o 6 8 0 17666.96 17708.29 337.19 o 7 8 0 74.43 34.30 29.75 o 8 8 0 15010.78 15145.79 310.56 o 9 8 0 1379.27 1357.22 64.03 o 10 8 0 4686.63 4808.01 140.07 o 11 8 0 2.17 -47.88 47.88 o 12 8 0 3025.15 2841.76 170.17 o 13 8 0 658.98 615.49 96.41 o 14 8 0 50.00 -85.15 85.15 o 15 8 0 381.76 354.87 100.63 o 16 8 0 105.50 93.53 113.77 o 17 8 0 205.42 145.47 114.64 o 18 8 0 84.99 -78.47 110.46 o 19 8 0 916.51 706.97 163.15 o 20 8 0 0.38 -123.04 123.04 o 1 9 0 60546.46 56083.89 1168.56 o 2 9 0 5506.52 5433.74 123.83 o 3 9 0 29515.64 27946.04 510.97 o 4 9 0 7334.26 7480.83 156.78 o 5 9 0 14035.08 13680.74 267.53 o 6 9 0 6846.58 6966.44 152.09 o 7 9 0 13805.62 14826.62 311.22 o 8 9 0 8456.27 8609.22 194.38 o 9 9 0 5748.42 6137.31 162.31 o 10 9 0 1110.88 1123.98 83.56 o 11 9 0 652.26 517.69 77.41 o 12 9 0 764.95 717.40 127.22 o 13 9 0 167.44 17.06 69.38 o 14 9 0 127.79 -16.70 89.50 o 15 9 0 38.93 39.38 101.51 o 16 9 0 255.02 63.94 109.53 o 17 9 0 13.31 93.06 115.75 o 18 9 0 223.16 238.19 118.94 o 19 9 0 0.22 80.61 117.68 o 20 9 0 213.87 187.16 138.37 o 0 10 0 5838.36 5424.17 279.44 o 1 10 0 997.07 881.27 52.33 o 2 10 0 6520.79 6052.36 135.57 o 3 10 0 1812.74 1824.47 62.19 o 4 10 0 1381.73 1458.55 53.27 o 5 10 0 6233.50 6253.40 144.43 o 6 10 0 5666.78 5852.32 139.66 o 7 10 0 20179.37 20760.87 413.08 o 8 10 0 505.89 570.57 52.69 o 9 10 0 6421.77 6511.03 220.90 o 10 10 0 890.73 841.60 75.16 o 11 10 0 4299.65 4513.96 182.15 o 12 10 0 874.71 741.60 98.75 o 13 10 0 3158.70 2862.68 182.94 o 14 10 0 836.93 824.98 151.12 o 15 10 0 1290.01 1323.93 145.19 o 16 10 0 1386.82 1527.37 170.32 o 17 10 0 550.20 561.07 132.17 o 18 10 0 569.97 612.54 139.66 o 19 10 0 177.59 338.53 136.29 o 20 10 0 386.92 105.02 174.83 o 1 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