#------------------------------------------------------------------------------ #$Date: 2021-08-26 05:04:31 +0300 (Thu, 26 Aug 2021) $ #$Revision: 268227 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022433.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_2022433 _cell_angle_alpha 90.000 _cell_angle_beta 96.886 _cell_angle_gamma 90.000 _cell_length_a 18.7239 _cell_length_b 20.5497 _cell_length_c 12.9785 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ep30193sup4.hkl _cod_data_source_block 3 _shelx_title ' p21c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.01 _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 92775.30 98045.07 3523.81 o 3 0 0 10661.14 10408.92 421.06 o 4 0 0 112381.89 114787.50 3771.27 o 5 0 0 10779.01 10945.03 393.64 o 6 0 0 42423.24 41294.05 1357.74 o 7 0 0 2629.73 2707.43 98.30 o 8 0 0 36746.77 38650.97 1388.64 o 9 0 0 195.49 177.05 42.47 o 10 0 0 26013.08 26774.50 834.54 o 11 0 0 409.75 466.80 45.89 o 12 0 0 452.57 343.52 65.65 o 13 0 0 744.95 775.57 109.06 o 14 0 0 484.75 587.79 77.43 o 15 0 0 37.64 91.74 55.37 o 16 0 0 277.77 361.69 113.30 o 17 0 0 2365.75 2290.09 146.34 o 18 0 0 400.46 541.73 81.53 o 19 0 0 419.44 288.13 80.80 o 20 0 0 264.33 228.17 79.21 o 21 0 0 213.37 235.86 113.64 o 22 0 0 138.16 -31.92 172.00 o 1 1 0 13764.79 8551.25 542.14 o 2 1 0 500.69 423.48 12.85 o 3 1 0 3005.95 2895.35 72.52 o 4 1 0 18.29 11.17 7.09 o 5 1 0 38700.33 39030.18 901.43 o 6 1 0 1010.75 814.48 26.86 o 7 1 0 17540.93 17946.83 437.74 o 8 1 0 345.89 304.16 25.25 o 9 1 0 3659.50 3630.76 91.89 o 10 1 0 22.09 27.95 28.16 o 11 1 0 557.28 570.39 27.33 o 12 1 0 773.34 850.43 42.12 o 13 1 0 357.45 308.55 37.69 o 14 1 0 170.13 153.66 72.06 o 15 1 0 537.63 510.18 49.19 o 16 1 0 111.89 116.26 46.36 o 17 1 0 171.78 39.19 60.15 o 18 1 0 92.61 78.19 65.97 o 19 1 0 73.15 -65.80 75.88 o 20 1 0 2.49 -25.64 62.17 o 21 1 0 86.57 80.77 70.85 o 22 1 0 84.25 43.24 67.67 o 0 2 0 24004.06 31692.70 1541.55 o 1 2 0 356.64 312.64 12.67 o 2 2 0 21303.69 21009.66 542.30 o 3 2 0 981.80 902.59 26.74 o 4 2 0 1128.59 1122.82 33.24 o 5 2 0 39924.04 40673.62 1036.04 o 6 2 0 753.92 701.46 25.51 o 7 2 0 10106.40 9885.32 249.64 o 8 2 0 2992.78 3031.81 80.87 o 9 2 0 6297.82 6314.33 151.76 o 10 2 0 1046.97 1036.62 35.24 o 11 2 0 7838.41 8015.56 186.20 o 12 2 0 170.89 183.43 40.61 o 13 2 0 4571.98 4578.65 153.86 o 14 2 0 78.67 62.40 47.66 o 15 2 0 2971.73 2903.12 115.50 o 16 2 0 847.05 844.80 60.73 o 17 2 0 3184.98 3165.90 126.90 o 18 2 0 598.12 685.14 76.89 o 19 2 0 669.80 578.56 65.87 o 20 2 0 386.05 432.97 112.17 o 21 2 0 255.24 159.04 62.26 o 22 2 0 2.47 -52.83 87.86 o 1 3 0 19541.71 19975.10 568.61 o 2 3 0 18006.07 17542.37 562.54 o 3 3 0 5622.50 5447.13 157.31 o 4 3 0 395.95 357.94 17.58 o 5 3 0 6593.58 6193.69 153.70 o 6 3 0 9887.42 10024.03 254.60 o 7 3 0 9420.38 9727.95 239.88 o 8 3 0 5702.81 5712.27 140.09 o 9 3 0 7187.37 7526.19 187.29 o 10 3 0 14273.73 15430.43 361.66 o 11 3 0 1984.80 2099.79 71.08 o 12 3 0 2904.06 2865.77 88.51 o 13 3 0 2549.87 2776.95 104.72 o 14 3 0 2562.74 2525.28 99.97 o 15 3 0 418.81 472.59 75.39 o 16 3 0 3002.76 2901.61 116.75 o 17 3 0 307.60 243.98 45.91 o 18 3 0 3274.33 3251.28 175.97 o 19 3 0 308.66 129.20 85.21 o 20 3 0 708.70 732.81 84.97 o 21 3 0 24.21 -13.03 71.73 o 0 4 0 57452.42 53858.86 2468.79 o 1 4 0 20135.97 20537.37 616.44 o 2 4 0 21.63 -0.36 11.33 o 3 4 0 16073.45 15868.93 474.94 o 4 4 0 557.71 534.72 21.27 o 5 4 0 41.25 56.57 17.06 o 6 4 0 397.55 398.00 24.29 o 7 4 0 1336.72 1508.16 45.67 o 8 4 0 2922.03 3242.63 81.70 o 9 4 0 1124.86 1153.50 37.26 o 10 4 0 1280.27 1396.24 43.16 o 11 4 0 325.36 377.08 28.18 o 12 4 0 0.99 -31.04 36.09 o 13 4 0 1665.37 1703.03 74.72 o 14 4 0 279.23 261.90 64.68 o 15 4 0 51.63 -10.17 68.89 o 16 4 0 184.00 124.25 45.40 o 17 4 0 590.12 626.27 121.64 o 18 4 0 5.48 4.06 76.16 o 19 4 0 9.25 -71.62 71.62 o 20 4 0 67.99 7.66 100.72 o 21 4 0 75.42 57.15 156.96 o 1 5 0 18908.45 17361.01 552.19 o 2 5 0 282.22 244.98 15.78 o 3 5 0 1902.32 1605.98 60.21 o 4 5 0 895.50 948.71 36.72 o 5 5 0 1293.38 1192.29 42.39 o 6 5 0 13942.00 14537.35 383.77 o 7 5 0 15330.60 15795.01 376.17 o 8 5 0 6987.68 7214.74 177.39 o 9 5 0 8335.82 8812.13 214.40 o 10 5 0 2590.84 2596.71 74.85 o 11 5 0 4099.78 4171.36 123.15 o 12 5 0 2236.24 2032.75 76.58 o 13 5 0 1445.45 1350.78 74.21 o 14 5 0 1942.28 1843.20 86.25 o 15 5 0 7.08 -16.64 50.30 o 16 5 0 1381.20 1410.75 95.58 o 17 5 0 374.84 438.87 55.79 o 18 5 0 672.29 709.86 65.50 o 19 5 0 29.42 -92.11 92.11 o 20 5 0 773.91 691.80 91.92 o 21 5 0 56.21 -24.01 113.48 o 0 6 0 26108.74 23334.47 1259.90 o 1 6 0 6786.72 5850.11 206.40 o 2 6 0 6958.40 6691.92 217.51 o 3 6 0 1380.10 1302.18 67.34 o 4 6 0 889.33 703.22 31.90 o 5 6 0 9004.11 9073.92 276.15 o 6 6 0 3650.75 3341.05 102.61 o 7 6 0 1116.16 1117.15 34.97 o 8 6 0 2357.29 2369.54 68.36 o 9 6 0 12112.35 12692.27 326.54 o 10 6 0 426.85 366.23 35.52 o 11 6 0 9697.70 10539.51 301.86 o 12 6 0 1877.20 1823.86 70.10 o 13 6 0 7028.06 6891.18 229.49 o 14 6 0 1161.58 1139.79 67.07 o 15 6 0 3770.03 3913.17 156.24 o 16 6 0 902.30 878.64 105.69 o 17 6 0 3037.71 2695.06 142.28 o 18 6 0 1119.99 1060.02 91.58 o 19 6 0 1857.90 1799.63 122.77 o 20 6 0 283.81 159.22 72.48 o 21 6 0 717.01 470.38 94.97 o 1 7 0 13193.00 12273.06 468.02 o 2 7 0 56.77 37.66 18.85 o 3 7 0 28068.30 28446.78 965.85 o 4 7 0 475.67 517.93 27.70 o 5 7 0 7684.09 8029.85 251.48 o 6 7 0 231.76 332.02 25.71 o 7 7 0 1284.06 1316.23 49.33 o 8 7 0 2022.81 1876.38 65.24 o 9 7 0 4457.49 4855.98 128.83 o 10 7 0 339.57 271.48 24.65 o 11 7 0 128.68 132.97 38.11 o 12 7 0 1429.79 1396.99 61.46 o 13 7 0 2.57 -69.32 69.32 o 14 7 0 9.34 -53.18 53.18 o 15 7 0 6.90 11.20 74.09 o 16 7 0 560.63 548.58 93.09 o 17 7 0 50.49 -27.05 56.41 o 18 7 0 281.68 229.33 64.63 o 19 7 0 93.75 92.83 70.85 o 20 7 0 17.47 62.77 72.18 o 21 7 0 14.77 -56.47 92.31 o 0 8 0 29066.75 26281.96 1207.54 o 1 8 0 1052.52 1079.87 72.09 o 2 8 0 49259.59 46102.35 1463.59 o 3 8 0 2093.22 2437.75 95.13 o 4 8 0 34318.26 33812.10 1266.07 o 5 8 0 340.71 430.62 29.34 o 6 8 0 15930.46 15652.59 448.22 o 7 8 0 978.18 1036.43 47.16 o 8 8 0 16385.72 16100.75 415.73 o 9 8 0 21.25 -5.16 23.91 o 10 8 0 6443.01 6437.66 194.17 o 11 8 0 674.52 647.46 50.13 o 12 8 0 4836.01 4730.48 191.93 o 13 8 0 208.37 165.05 59.56 o 14 8 0 306.96 167.29 88.24 o 15 8 0 428.80 400.45 60.97 o 16 8 0 293.48 279.26 58.99 o 17 8 0 217.12 254.42 118.43 o 18 8 0 163.24 140.28 64.35 o 19 8 0 833.76 548.66 111.40 o 20 8 0 2.09 -19.60 172.14 o 1 9 0 40930.57 36350.04 1143.24 o 2 9 0 2011.53 1944.51 102.98 o 3 9 0 22010.18 20156.66 697.49 o 4 9 0 2473.00 2470.81 141.96 o 5 9 0 7899.69 7729.25 232.03 o 6 9 0 782.08 805.24 41.62 o 7 9 0 13581.30 14424.59 418.82 o 8 9 0 2698.63 2656.44 87.49 o 9 9 0 6534.44 6870.25 196.13 o 10 9 0 17.02 -35.99 35.99 o 11 9 0 1790.38 1776.63 88.97 o 12 9 0 10.67 101.21 43.50 o 13 9 0 1197.77 1201.98 75.17 o 14 9 0 4.48 -23.05 55.66 o 15 9 0 75.90 169.16 56.14 o 16 9 0 435.93 361.42 62.50 o 17 9 0 235.49 249.60 104.36 o 18 9 0 230.50 221.04 63.27 o 19 9 0 44.03 132.98 124.06 o 20 9 0 178.43 35.64 93.90 o 0 10 0 195.05 101.84 39.41 o 1 10 0 726.13 722.14 49.41 o 2 10 0 353.66 217.29 46.09 o 3 10 0 98.39 67.14 25.21 o 4 10 0 58.20 55.09 31.20 o 5 10 0 1413.32 1379.71 57.19 o 6 10 0 2456.59 2589.47 93.35 o 7 10 0 9152.65 9104.31 275.51 o 8 10 0 635.18 734.22 61.60 o 9 10 0 2204.92 2109.23 139.61 o 10 10 0 427.52 423.64 46.18 o 11 10 0 1220.52 1237.76 70.17 o 12 10 0 156.26 193.89 37.45 o 13 10 0 1366.18 1304.16 105.25 o 14 10 0 18.82 21.58 66.43 o 15 10 0 864.93 908.12 81.47 o 16 10 0 287.84 244.15 72.92 o 17 10 0 446.03 411.68 81.17 o 18 10 0 74.25 151.50 63.06 o 19 10 0 260.08 236.21 76.15 o 20 10 0 120.44 282.40 79.72 o 1 11 0 3033.03 2787.28 103.63 o 2 11 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