#------------------------------------------------------------------------------ #$Date: 2021-04-10 08:05:20 +0300 (Sat, 10 Apr 2021) $ #$Revision: 264036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243804.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_2243804 _cell_angle_alpha 90.000 _cell_angle_beta 95.371 _cell_angle_gamma 90.000 _cell_length_a 24.2210 _cell_length_b 4.9481 _cell_length_c 10.9981 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7624 _cod_data_source_file hb7974Isup2.hkl _cod_data_source_block I _shelx_title ' n2cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.21 _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 3 0 0 2755.34 2420.64 12.67 o 4 0 0 557.69 505.62 10.65 o 5 0 0 1089.74 1167.98 46.58 o 6 0 0 2204.59 2382.76 58.99 o 7 0 0 373.93 467.16 27.05 o 8 0 0 3807.86 4219.67 20.34 o 9 0 0 196.13 232.13 12.17 o 10 0 0 15848.36 17495.07 44.05 o 11 0 0 3768.18 4347.71 33.79 o 12 0 0 5676.64 6304.64 44.76 o 13 0 0 2241.03 2535.25 153.65 o 14 0 0 5042.50 5742.28 96.70 o 15 0 0 13203.44 14608.38 63.18 o 16 0 0 1119.95 1636.64 29.31 o 17 0 0 2461.25 2955.75 37.41 o 18 0 0 26.89 152.40 18.78 o 19 0 0 2858.89 3489.30 43.14 o 20 0 0 12.55 147.63 20.86 o 21 0 0 1463.66 1769.68 35.67 o 22 0 0 21.30 137.73 21.92 o 23 0 0 3122.75 3774.67 50.10 o 24 0 0 2579.29 3304.67 47.72 o 25 0 0 873.81 1205.99 33.77 o 26 0 0 547.09 731.60 30.15 o 27 0 0 1107.91 1389.18 37.15 o 28 0 0 286.95 404.11 29.38 o 29 0 0 356.59 513.63 31.23 o 30 0 0 339.43 439.24 32.46 o 1 1 0 811.36 866.56 14.22 o 2 1 0 2462.06 2660.15 63.61 o 3 1 0 109.12 101.31 2.92 o 4 1 0 24875.94 25239.65 308.95 o 5 1 0 10.09 16.51 2.67 o 6 1 0 839.98 845.28 21.62 o 7 1 0 10.48 15.78 3.09 o 8 1 0 2864.14 2984.60 17.72 o 9 1 0 16.14 14.88 4.20 o 10 1 0 3.94 5.36 3.90 o 11 1 0 1106.49 1093.81 53.49 o 12 1 0 12.77 9.72 4.81 o 13 1 0 370.48 362.31 30.06 o 14 1 0 839.55 832.55 81.70 o 15 1 0 849.59 886.21 61.70 o 16 1 0 43.36 37.89 8.31 o 17 1 0 54.11 57.59 7.96 o 18 1 0 178.36 244.97 38.44 o 19 1 0 2954.22 3418.30 293.69 o 20 1 0 454.26 585.13 25.83 o 21 1 0 363.54 427.24 30.92 o 22 1 0 14.05 21.70 13.76 o 23 1 0 216.65 255.95 17.03 o 24 1 0 6.06 11.34 16.05 o 25 1 0 0.94 5.36 16.30 o 26 1 0 16.63 24.71 15.85 o 27 1 0 8.80 23.95 17.04 o 28 1 0 4.70 1.07 17.51 o 29 1 0 50.38 70.92 17.76 o 0 2 0 3991.07 3992.01 100.12 o 1 2 0 6565.58 6245.14 87.14 o 2 2 0 2857.33 2716.64 29.04 o 3 2 0 4401.57 4315.97 39.04 o 4 2 0 2341.14 2505.67 22.33 o 5 2 0 2318.58 2472.03 17.75 o 6 2 0 548.17 670.36 5.34 o 7 2 0 23.97 25.51 2.38 o 8 2 0 162.66 195.58 5.84 o 9 2 0 4030.58 4500.61 57.34 o 10 2 0 1070.22 1063.37 16.56 o 11 2 0 3890.30 3787.23 94.38 o 12 2 0 1869.44 1934.68 28.65 o 13 2 0 3312.82 3138.63 95.97 o 14 2 0 2138.65 2066.60 88.19 o 15 2 0 2683.27 2376.31 102.64 o 16 2 0 267.38 233.76 26.82 o 17 2 0 215.23 218.76 20.62 o 18 2 0 662.30 705.99 27.07 o 19 2 0 3.16 13.96 20.67 o 20 2 0 31.16 43.26 23.26 o 21 2 0 558.37 690.09 32.35 o 22 2 0 84.47 118.37 25.16 o 23 2 0 684.95 885.29 32.59 o 24 2 0 660.15 806.92 33.48 o 25 2 0 617.82 734.05 33.45 o 26 2 0 630.95 762.90 34.47 o 27 2 0 217.17 277.17 30.53 o 28 2 0 802.06 1010.96 39.10 o 1 3 0 2.84 3.69 4.42 o 2 3 0 938.11 889.25 11.06 o 3 3 0 1365.62 1284.06 23.08 o 4 3 0 3209.29 3271.64 27.87 o 5 3 0 2785.85 2857.14 30.92 o 6 3 0 1702.59 1589.76 24.36 o 7 3 0 2599.01 2572.22 25.52 o 8 3 0 2812.73 2884.37 44.52 o 9 3 0 2722.71 2635.13 22.55 o 10 3 0 228.63 221.13 11.11 o 11 3 0 817.89 767.79 34.43 o 12 3 0 70.26 64.44 11.09 o 13 3 0 28.34 30.53 11.32 o 14 3 0 35.00 27.20 11.54 o 15 3 0 230.73 218.31 39.64 o 16 3 0 6.24 9.80 12.05 o 17 3 0 417.00 432.67 33.15 o 18 3 0 672.34 608.33 80.48 o 19 3 0 2384.37 2145.46 450.16 o 20 3 0 485.88 461.15 136.04 o 21 3 0 638.52 831.47 34.68 o 22 3 0 464.28 598.70 32.81 o 23 3 0 458.75 615.06 33.02 o 24 3 0 510.76 647.69 35.04 o 25 3 0 1.91 -6.50 28.82 o 26 3 0 64.16 77.29 32.14 o 0 4 0 136.30 118.19 15.65 o 1 4 0 121.37 108.05 10.75 o 2 4 0 329.71 310.01 11.72 o 3 4 0 444.79 431.74 12.41 o 4 4 0 63.58 55.62 10.24 o 5 4 0 27.09 13.68 16.31 o 6 4 0 52.53 43.14 14.33 o 7 4 0 4.94 -8.11 16.61 o 8 4 0 267.70 286.16 19.78 o 9 4 0 1178.59 1233.10 27.79 o 10 4 0 6.25 19.00 15.19 o 11 4 0 3.42 5.50 15.57 o 12 4 0 192.76 195.44 19.34 o 13 4 0 74.44 67.07 19.35 o 14 4 0 200.02 216.61 21.18 o 15 4 0 39.77 44.91 17.40 o 16 4 0 83.35 111.57 15.31 o 17 4 0 14.51 19.93 13.53 o 18 4 0 43.72 34.83 14.83 o 19 4 0 168.48 187.03 49.85 o 20 4 0 274.37 294.52 70.39 o 21 4 0 16.37 11.26 14.27 o 22 4 0 63.13 100.09 24.36 o 23 4 0 5.88 -4.43 25.71 o 24 4 0 236.95 230.53 31.14 o 1 5 0 643.82 629.67 22.03 o 2 5 0 5.79 6.97 12.13 o 3 5 0 235.63 243.39 15.04 o 4 5 0 584.56 545.78 23.54 o 5 5 0 1898.19 1937.33 36.88 o 6 5 0 948.18 940.27 29.73 o 7 5 0 352.48 383.46 24.94 o 8 5 0 226.95 232.09 22.59 o 9 5 0 607.81 622.27 26.97 o 10 5 0 640.62 606.56 27.80 o 11 5 0 93.49 64.83 23.71 o 12 5 0 21.00 29.20 24.41 o 13 5 0 7.42 -4.99 21.88 o 14 5 0 47.24 28.51 23.13 o 15 5 0 213.41 163.37 27.18 o 16 5 0 205.34 186.02 25.35 o 17 5 0 262.97 226.31 27.07 o 18 5 0 315.64 301.89 29.15 o 19 5 0 178.25 151.78 23.74 o 0 6 0 7.73 21.72 23.68 o 1 6 0 138.47 138.13 15.64 o 2 6 0 10.84 8.60 19.67 o 3 6 0 4.58 12.88 23.60 o 4 6 0 83.87 67.19 27.04 o 5 6 0 17.54 15.05 25.16 o 6 6 0 4.19 8.18 25.23 o -30 1 1 313.86 410.38 32.76 o -29 1 1 484.60 628.18 35.61 o -28 1 1 566.98 678.19 44.34 o -27 1 1 686.93 785.18 23.51 o -26 1 1 551.04 661.64 21.55 o -25 1 1 636.38 735.81 20.85 o -24 1 1 20.17 39.20 15.60 o -23 1 1 479.46 605.39 20.28 o -22 1 1 532.63 647.01 19.69 o -21 1 1 246.97 314.87 16.43 o -20 1 1 1308.46 1513.99 73.53 o -19 1 1 1551.05 1906.02 25.41 o -18 1 1 4451.76 5071.92 130.54 o -17 1 1 2134.18 2449.38 97.60 o -16 1 1 4300.77 4590.79 355.32 o -15 1 1 2023.21 2361.47 158.19 o -14 1 1 2766.81 3078.92 174.24 o -13 1 1 1031.63 1119.90 33.12 o -12 1 1 951.01 1281.86 39.35 o -11 1 1 59.17 68.19 7.85 o -10 1 1 2557.89 2913.64 66.64 o -9 1 1 136.00 115.33 3.52 o -8 1 1 6972.80 7405.72 77.74 o -7 1 1 3839.56 3856.13 60.22 o -6 1 1 16291.46 16448.72 140.81 o -5 1 1 20246.28 21203.50 218.48 o -4 1 1 11803.22 12225.99 87.93 o -3 1 1 44188.88 41991.55 261.87 o -2 1 1 128.26 150.04 2.73 o -1 1 1 254.09 289.44 3.54 o 0 1 1 2864.30 3065.82 29.36 o 1 1 1 9.79 11.39 1.33 o 2 1 1 16.65 27.87 2.26 o 3 1 1 98.94 134.02 3.17 o 4 1 1 476.54 463.34 16.39 o 5 1 1 6919.29 7135.54 250.15 o 6 1 1 5216.31 5319.56 239.31 o 7 1 1 9054.68 8974.40 146.94 o 8 1 1 3410.40 3405.50 50.22 o 9 1 1 12513.60 13204.94 90.74 o 10 1 1 6061.80 6236.13 33.41 o 11 1 1 6842.16 7230.44 27.67 o 12 1 1 4989.07 5345.40 78.45 o 13 1 1 208.98 197.27 7.65 o 14 1 1 773.38 832.58 39.99 o 15 1 1 126.74 151.42 14.92 o 16 1 1 85.64 94.08 7.37 o 17 1 1 1152.95 1284.88 97.51 o 18 1 1 1505.13 1616.09 124.03 o 19 1 1 1336.47 1492.94 152.21 o 20 1 1 2547.91 2876.43 240.17 o 21 1 1 3247.74 3801.84 271.51 o 22 1 1 361.74 502.43 27.65 o 23 1 1 680.55 751.31 19.57 o 24 1 1 2048.94 2399.15 29.77 o 25 1 1 309.18 367.07 18.72 o 26 1 1 269.29 304.02 19.22 o 27 1 1 1.11 1.21 18.02 o 28 1 1 19.01 9.61 17.38 o 29 1 1 6.52 18.66 18.84 o 30 1 1 94.94 76.22 22.38 o -28 2 1 9.06 12.50 27.42 o -27 2 1 1020.86 1340.83 40.66 o -26 2 1 173.07 258.62 30.59 o -25 2 1 128.97 183.71 28.79 o -24 2 1 845.68 934.59 34.42 o -23 2 1 449.48 579.27 32.54 o -22 2 1 762.24 819.98 34.26 o -21 2 1 309.57 389.81 27.24 o -20 2 1 28.01 40.13 25.05 o -19 2 1 6.98 0.04 22.74 o -18 2 1 242.90 218.56 32.25 o -17 2 1 176.59 163.78 11.27 o -16 2 1 112.34 96.15 11.88 o -15 2 1 56.01 45.61 9.09 o -14 2 1 1804.21 1816.45 95.31 o -13 2 1 726.47 761.64 29.44 o -12 2 1 3882.11 3898.15 96.40 o -11 2 1 289.99 303.25 10.25 o -10 2 1 3051.11 3302.37 87.25 o -9 2 1 2187.19 2189.22 29.13 o -8 2 1 6429.48 7378.45 47.20 o -7 2 1 2784.71 2971.22 24.65 o -6 2 1 4400.10 4964.92 55.87 o -5 2 1 54.53 44.18 2.31 o -4 2 1 987.16 1073.80 16.09 o -3 2 1 1761.68 1947.31 30.79 o -2 2 1 1586.72 1646.50 25.38 o -1 2 1 105.62 95.17 2.67 o 0 2 1 634.49 612.27 5.73 o 1 2 1 4731.53 4588.86 77.68 o 2 2 1 2471.90 2611.53 66.09 o 3 2 1 4220.53 3774.04 84.96 o 4 2 1 47.96 55.03 2.30 o 5 2 1 6058.26 6499.55 69.53 o 6 2 1 807.73 820.52 12.72 o 7 2 1 673.87 744.82 8.35 o 8 2 1 4.02 4.86 3.23 o 9 2 1 131.35 146.23 6.64 o 10 2 1 782.73 936.93 24.56 o 11 2 1 771.34 800.24 9.40 o 12 2 1 6.49 5.73 7.22 o 13 2 1 4167.75 4461.46 218.80 o 14 2 1 303.64 299.10 34.83 o 15 2 1 2536.91 2653.84 175.08 o 16 2 1 4194.72 4137.07 367.65 o 17 2 1 839.68 814.93 135.80 o 18 2 1 18.22 17.85 21.20 o 19 2 1 7.81 7.34 20.52 o 20 2 1 770.83 926.75 30.01 o 21 2 1 5.52 21.13 21.30 o 22 2 1 529.83 638.18 29.79 o 23 2 1 136.02 173.89 27.02 o 24 2 1 12.25 4.66 26.33 o 25 2 1 43.01 56.81 27.82 o 26 2 1 305.37 365.99 32.74 o 27 2 1 134.43 100.85 31.38 o 28 2 1 455.42 541.17 36.54 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2156.57 63.40 o 9 3 1 176.34 173.46 8.66 o 10 3 1 2354.12 2415.12 78.83 o 11 3 1 229.96 254.30 22.19 o 12 3 1 431.04 400.29 28.42 o 13 3 1 1.39 0.94 10.70 o 14 3 1 33.86 35.42 17.77 o 15 3 1 663.86 665.23 108.43 o 16 3 1 390.13 388.97 80.97 o 17 3 1 48.80 53.21 13.12 o 18 3 1 1750.25 1605.27 304.76 o 19 3 1 57.25 69.85 21.06 o 20 3 1 896.84 844.30 218.36 o 21 3 1 413.31 388.25 115.51 o 22 3 1 406.98 393.90 108.95 o 23 3 1 279.32 364.22 32.70 o 24 3 1 49.81 47.63 30.29 o 25 3 1 413.67 503.75 34.34 o 26 3 1 37.42 35.34 27.00 o -24 4 1 94.31 141.28 33.71 o -23 4 1 677.86 797.97 37.86 o -22 4 1 231.99 263.12 28.89 o -21 4 1 372.61 456.17 30.89 o -20 4 1 48.77 44.99 27.14 o -19 4 1 84.32 80.83 24.89 o -18 4 1 1.49 2.27 15.55 o -17 4 1 184.17 159.26 15.64 o -16 4 1 140.65 144.74 14.94 o -15 4 1 323.27 336.38 15.82 o -14 4 1 608.02 600.99 19.83 o -13 4 1 1629.79 1584.45 31.87 o -12 4 1 975.40 1025.78 27.14 o -11 4 1 1177.22 1212.74 27.78 o -10 4 1 736.49 740.92 70.15 o -9 4 1 1978.09 2015.03 49.55 o -8 4 1 1155.83 1118.69 70.61 o -7 4 1 64.36 64.25 12.49 o -6 4 1 278.93 253.43 14.33 o -5 4 1 2.28 1.60 8.24 o -4 4 1 113.40 106.96 9.30 o -3 4 1 295.11 257.79 12.84 o -2 4 1 1567.85 1477.26 16.26 o -1 4 1 1364.48 1338.31 15.78 o 0 4 1 1135.64 1066.22 14.67 o 1 4 1 2517.59 2451.29 38.29 o 2 4 1 3366.51 3157.43 72.80 o 3 4 1 651.03 612.51 16.59 o 4 4 1 1088.10 1126.82 20.72 o 5 4 1 689.07 749.08 18.00 o 6 4 1 1698.90 1700.20 74.46 o 7 4 1 41.87 34.89 12.28 o 8 4 1 2.99 13.51 17.18 o 9 4 1 19.18 16.72 18.27 o 10 4 1 76.68 86.16 18.82 o 11 4 1 7.10 9.37 18.72 o 12 4 1 1111.38 1104.99 29.35 o 13 4 1 360.80 355.56 21.10 o 14 4 1 1657.29 1623.81 34.61 o 15 4 1 953.36 940.60 29.34 o 16 4 1 1204.70 1117.01 32.15 o 17 4 1 555.59 514.54 25.10 o 18 4 1 615.89 532.66 28.11 o 19 4 1 363.52 388.70 70.39 o 20 4 1 186.96 181.26 52.68 o 21 4 1 181.80 153.20 37.49 o 22 4 1 314.77 276.90 81.27 o 23 4 1 3.35 -2.59 29.08 o 24 4 1 224.91 262.08 34.75 o -20 5 1 0.35 7.20 18.84 o -19 5 1 1.89 0.99 17.06 o -18 5 1 6.23 -6.53 25.42 o -17 5 1 44.30 2.41 24.59 o -16 5 1 38.57 6.60 22.16 o -15 5 1 45.00 40.85 24.67 o -14 5 1 21.05 32.86 23.46 o -13 5 1 74.79 64.47 20.30 o -12 5 1 77.45 56.58 23.61 o -11 5 1 80.58 47.71 23.08 o -10 5 1 0.43 -5.06 21.27 o -9 5 1 2.46 -5.20 20.88 o -8 5 1 4.67 -0.89 21.44 o -7 5 1 32.03 35.36 22.01 o -6 5 1 18.95 2.15 20.61 o -5 5 1 66.27 52.94 12.76 o -4 5 1 16.08 3.96 12.68 o -3 5 1 124.01 128.57 14.01 o -2 5 1 64.41 55.78 12.01 o -1 5 1 24.07 31.00 12.34 o 0 5 1 34.14 34.82 12.30 o 1 5 1 9.28 7.82 12.40 o 2 5 1 0.25 -9.52 16.47 o 3 5 1 1.03 -3.08 20.01 o 4 5 1 0.10 -9.51 16.71 o 5 5 1 0.22 -7.77 20.35 o 6 5 1 0.23 -6.10 22.72 o 7 5 1 10.11 11.64 22.40 o 8 5 1 11.51 -4.23 22.17 o 9 5 1 10.53 1.22 22.46 o 10 5 1 65.84 50.35 23.76 o 11 5 1 1.67 -1.25 23.77 o 12 5 1 21.02 37.21 22.29 o 13 5 1 45.66 50.92 20.71 o 14 5 1 288.13 287.49 27.93 o 15 5 1 57.76 59.67 20.69 o 16 5 1 26.70 27.95 25.24 o 17 5 1 77.26 83.58 23.42 o 18 5 1 5.38 21.00 22.35 o -7 6 1 108.75 108.34 25.81 o -6 6 1 1.84 -2.73 23.35 o -5 6 1 34.78 46.54 22.13 o -4 6 1 12.42 16.42 20.37 o -3 6 1 54.69 67.61 14.21 o -2 6 1 162.15 169.01 17.64 o -1 6 1 81.97 97.92 16.36 o 0 6 1 245.10 237.38 25.49 o 1 6 1 677.89 633.85 27.00 o 2 6 1 127.08 183.12 26.51 o 3 6 1 18.92 15.88 25.90 o 4 6 1 140.15 176.05 25.75 o 5 6 1 102.16 105.30 22.86 o 6 6 1 199.86 213.72 23.91 o -31 0 2 122.22 152.03 28.52 o -30 0 2 4.69 7.74 31.09 o -29 0 2 18.02 47.27 28.98 o -28 0 2 807.65 881.63 33.60 o -27 0 2 5.17 51.70 25.25 o -26 0 2 258.07 344.35 27.34 o -25 0 2 253.02 309.88 24.78 o -24 0 2 226.59 393.80 28.31 o -23 0 2 1215.43 1631.90 38.47 o -22 0 2 5289.20 6484.25 63.74 o -21 0 2 3824.74 4870.99 56.85 o -20 0 2 1110.95 1446.43 34.72 o -19 0 2 2059.91 2309.06 38.98 o -18 0 2 381.93 492.61 23.45 o -17 0 2 2684.23 2758.83 37.62 o -16 0 2 592.40 585.72 20.51 o -15 0 2 49.92 39.00 13.21 o -14 0 2 2637.60 2915.32 32.23 o -13 0 2 2617.73 2899.21 29.91 o -12 0 2 2569.99 2454.38 26.12 o -11 0 2 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