#------------------------------------------------------------------------------ #$Date: 2020-07-14 08:11:41 +0300 (Tue, 14 Jul 2020) $ #$Revision: 254276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108630.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_2108630 _cell_angle_alpha 90.000 _cell_angle_beta 98.459 _cell_angle_gamma 90.000 _cell_length_a 22.3233 _cell_length_b 13.4994 _cell_length_c 11.8281 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file bm51256-6sup7.hkl _cod_data_source_block 6-6 _shelx_title ' iq-23-35-100k_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 429.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 21511.61 20605.92 614.70 o 6 0 0 95199.84 92443.95 3508.05 o 8 0 0 145828.88 151020.22 3567.26 o 10 0 0 594.40 604.30 57.91 o 12 0 0 31.41 56.35 23.54 o 14 0 0 38574.57 44295.78 377.36 o 16 0 0 10590.43 11053.31 300.40 o 18 0 0 513.12 534.16 89.84 o 20 0 0 7729.29 8759.97 330.03 o 22 0 0 791.62 685.90 145.34 o 24 0 0 0.34 36.34 29.41 o 26 0 0 56.70 34.63 53.08 o 28 0 0 171.49 178.54 79.25 o 3 1 0 4038.94 4005.43 72.70 o 5 1 0 1054.02 1021.20 25.45 o 7 1 0 3456.90 3192.84 56.92 o 9 1 0 6210.32 6006.25 89.66 o 11 1 0 431.22 317.09 23.60 o 13 1 0 798.38 833.85 53.64 o 15 1 0 2379.68 2275.19 99.63 o 17 1 0 2362.10 2294.12 99.42 o 19 1 0 230.81 200.53 31.09 o 21 1 0 399.74 341.07 35.37 o 23 1 0 4154.09 4777.50 266.78 o 25 1 0 6.45 1.01 13.61 o 27 1 0 259.56 158.03 81.94 o 0 2 0 2383.52 2366.88 195.94 o 2 2 0 25.57 44.16 9.67 o 6 2 0 15009.15 14721.36 711.10 o 8 2 0 72.28 49.63 10.71 o 10 2 0 978.19 1012.66 43.81 o 12 2 0 1355.87 1199.67 99.00 o 14 2 0 2639.23 2512.61 75.86 o 16 2 0 58.88 25.20 15.55 o 18 2 0 35.96 23.63 15.01 o 20 2 0 1436.69 1439.19 91.09 o 22 2 0 2404.84 2343.20 243.02 o 24 2 0 821.39 861.47 68.53 o 26 2 0 91.25 66.21 33.82 o 1 3 0 207.16 204.71 16.58 o 3 3 0 3289.81 3171.45 103.54 o 5 3 0 5707.81 5743.99 357.18 o 7 3 0 11144.99 10633.37 382.38 o 9 3 0 104.35 93.72 14.18 o 11 3 0 8633.97 9126.59 365.02 o 13 3 0 573.27 518.01 45.35 o 15 3 0 70.15 87.65 17.78 o 17 3 0 3294.06 3427.03 139.92 o 19 3 0 143.13 150.78 42.92 o 21 3 0 19.50 22.83 20.35 o 23 3 0 222.02 166.72 52.18 o 25 3 0 1.86 63.22 40.44 o 27 3 0 155.49 109.84 52.34 o 0 4 0 213.18 240.97 27.91 o 2 4 0 198.55 213.12 18.12 o 4 4 0 2389.58 2287.70 58.74 o 6 4 0 635.28 820.27 78.69 o 8 4 0 342.95 456.15 66.05 o 10 4 0 7.35 11.28 8.60 o 12 4 0 940.76 937.39 62.77 o 14 4 0 14.86 16.10 10.37 o 16 4 0 1120.14 1105.01 117.93 o 18 4 0 461.40 453.98 110.24 o 20 4 0 14.97 -2.84 18.98 o 22 4 0 22.55 10.19 22.32 o 24 4 0 13.11 17.63 22.75 o 26 4 0 159.07 103.30 42.07 o 1 5 0 2675.00 2618.71 105.01 o 3 5 0 1781.72 1983.49 162.73 o 5 5 0 505.79 478.49 58.97 o 7 5 0 4119.78 4430.62 395.51 o 9 5 0 736.62 708.91 102.63 o 11 5 0 2814.10 3128.54 397.50 o 13 5 0 4117.82 4361.44 203.00 o 15 5 0 2.35 -2.49 24.36 o 17 5 0 355.03 432.57 67.22 o 19 5 0 869.17 1103.39 130.19 o 21 5 0 2057.15 2301.43 156.89 o 23 5 0 496.23 534.25 61.11 o 25 5 0 151.69 251.76 70.31 o 27 5 0 9.78 20.84 31.74 o 0 6 0 11435.61 13063.08 1132.05 o 2 6 0 12830.82 14406.13 1107.79 o 4 6 0 147.67 152.11 21.32 o 6 6 0 12550.89 15288.88 1130.99 o 8 6 0 3537.02 4045.55 467.98 o 10 6 0 8873.29 11047.91 1644.94 o 12 6 0 4039.75 5212.38 633.53 o 14 6 0 2810.22 3385.77 171.96 o 16 6 0 951.90 1080.78 66.83 o 18 6 0 199.53 212.09 48.05 o 20 6 0 617.72 887.26 163.79 o 22 6 0 23.05 25.64 34.84 o 24 6 0 961.33 1074.81 116.19 o 26 6 0 122.32 153.11 51.60 o 1 7 0 2658.75 3042.18 252.83 o 3 7 0 4620.54 5792.10 432.25 o 5 7 0 55.80 55.13 12.77 o 7 7 0 446.88 486.23 78.02 o 9 7 0 0.24 -1.86 21.05 o 11 7 0 1185.06 1159.60 210.01 o 13 7 0 860.26 842.86 90.76 o 15 7 0 143.73 179.85 51.68 o 17 7 0 276.40 289.05 70.21 o 19 7 0 30.58 58.22 45.01 o 21 7 0 9.18 31.30 35.41 o 23 7 0 174.39 151.35 67.72 o 25 7 0 79.77 114.70 53.54 o 0 8 0 630.22 759.61 150.52 o 2 8 0 1.32 16.37 7.75 o 4 8 0 5.94 3.51 9.34 o 6 8 0 123.39 106.62 28.67 o 8 8 0 53.76 93.97 64.77 o 10 8 0 3.86 -8.58 15.20 o 12 8 0 80.04 58.95 70.06 o 14 8 0 186.58 173.01 59.13 o 16 8 0 1366.80 1785.81 193.02 o 18 8 0 884.51 1186.81 350.13 o 20 8 0 0.01 38.29 40.09 o 22 8 0 40.85 56.56 53.73 o 24 8 0 96.89 33.29 74.52 o 1 9 0 37.49 44.66 11.58 o 3 9 0 25.15 39.35 13.48 o 5 9 0 2404.97 3591.20 460.75 o 7 9 0 309.10 391.14 136.78 o 9 9 0 1097.91 1358.74 130.29 o 11 9 0 14.74 20.56 16.32 o 13 9 0 875.94 871.36 236.03 o 15 9 0 965.98 1234.23 354.67 o 17 9 0 209.93 287.15 86.96 o 19 9 0 401.74 442.19 83.43 o 21 9 0 0.33 33.40 39.65 o 23 9 0 2.31 0.35 39.69 o 0 10 0 359.92 426.94 144.21 o 2 10 0 117.43 133.18 22.25 o 4 10 0 309.19 362.32 75.87 o 6 10 0 1.00 13.36 10.30 o 8 10 0 1474.29 2753.36 757.05 o 10 10 0 497.19 529.42 135.09 o 12 10 0 315.72 396.26 101.06 o 14 10 0 17.70 36.36 43.15 o 16 10 0 0.04 4.71 32.92 o 18 10 0 343.15 474.02 166.94 o 20 10 0 51.30 42.42 37.95 o 22 10 0 13.33 -4.37 35.40 o 1 11 0 204.41 290.64 70.82 o 3 11 0 10.37 24.90 10.76 o 5 11 0 4.18 26.48 18.40 o 7 11 0 313.57 282.73 102.03 o 9 11 0 32.08 70.94 62.17 o 11 11 0 307.10 454.07 155.99 o 13 11 0 70.91 193.64 111.08 o 15 11 0 495.20 698.30 267.07 o 17 11 0 83.46 73.07 41.68 o 19 11 0 20.76 41.58 56.79 o 21 11 0 56.84 40.76 42.18 o 0 12 0 174.78 95.58 43.62 o 2 12 0 337.11 282.15 146.24 o 4 12 0 122.07 112.75 23.38 o 6 12 0 111.47 76.60 18.49 o 8 12 0 365.99 399.29 115.42 o 10 12 0 58.38 39.71 46.85 o 12 12 0 119.51 169.64 109.69 o 14 12 0 114.16 141.87 72.20 o 16 12 0 0.44 10.48 36.18 o 18 12 0 0.38 21.46 36.51 o 20 12 0 8.94 26.31 42.50 o 1 13 0 0.03 8.69 9.40 o 3 13 0 1.50 4.44 12.17 o 5 13 0 85.29 45.66 46.55 o 7 13 0 176.67 101.84 117.51 o 9 13 0 176.82 115.98 64.74 o 11 13 0 2.25 13.41 33.52 o 13 13 0 54.47 74.36 52.43 o 15 13 0 7.67 38.35 38.79 o 17 13 0 5.32 12.17 37.32 o 19 13 0 34.24 30.70 49.65 o 0 14 0 8.62 22.58 18.19 o 2 14 0 112.51 58.56 61.94 o 4 14 0 1.92 5.95 14.40 o 6 14 0 190.27 199.75 109.86 o 8 14 0 189.45 265.32 154.88 o 10 14 0 14.16 40.36 22.24 o 12 14 0 49.06 68.81 62.17 o 14 14 0 220.55 315.60 169.91 o 16 14 0 15.52 52.00 47.76 o 1 15 0 40.98 27.02 20.04 o 3 15 0 0.11 11.50 14.30 o 5 15 0 6.58 15.50 14.84 o 7 15 0 9.47 9.31 17.62 o 9 15 0 12.28 43.65 33.19 o 11 15 0 75.22 76.09 120.64 o 13 15 0 5.31 -8.89 33.86 o 0 16 0 30.00 18.19 18.00 o 2 16 0 4.62 28.18 18.45 o 4 16 0 8.87 4.03 19.19 o 6 16 0 15.84 15.03 37.99 o 8 16 0 42.02 72.88 37.49 o 10 16 0 0.40 20.88 32.05 o 1 17 0 8.66 33.04 36.93 o 5 17 0 0.10 8.35 51.22 o -27 1 1 963.54 986.53 112.68 o -25 1 1 2362.34 2526.89 444.50 o -23 1 1 2.57 -9.26 15.56 o -21 1 1 1458.46 1355.08 87.25 o -19 1 1 592.47 578.65 68.76 o -17 1 1 1803.73 1835.17 99.46 o -15 1 1 3436.60 3325.13 130.06 o -13 1 1 5355.88 5458.31 220.97 o -11 1 1 16225.99 17123.56 600.49 o -9 1 1 4130.51 3884.30 135.24 o -7 1 1 4665.01 4007.69 80.01 o -5 1 1 106691.62 101968.66 2749.84 o -3 1 1 4598.78 4038.09 84.00 o 3 1 1 2777.25 2456.61 53.85 o 5 1 1 64270.63 62354.65 1409.64 o 7 1 1 17647.82 17456.79 252.88 o 9 1 1 30948.18 32237.75 606.56 o 11 1 1 5150.38 5020.21 101.57 o 13 1 1 16059.74 17377.19 164.54 o 15 1 1 2216.00 2262.23 63.27 o 17 1 1 5723.85 6032.01 174.53 o 19 1 1 835.54 759.43 120.78 o 21 1 1 268.80 293.44 49.61 o 23 1 1 0.07 4.99 13.16 o 25 1 1 3539.37 3671.99 206.38 o 27 1 1 847.18 916.47 252.60 o -28 2 1 718.74 769.90 158.69 o -26 2 1 184.31 126.84 35.17 o -24 2 1 3.39 2.01 28.17 o -22 2 1 129.40 94.69 22.10 o -20 2 1 43.39 25.32 11.63 o -18 2 1 41.74 52.16 14.49 o -16 2 1 43.57 42.74 18.12 o -14 2 1 750.36 773.17 55.68 o -12 2 1 411.68 351.63 30.31 o -10 2 1 7064.90 6606.46 199.37 o -8 2 1 301.63 229.16 22.34 o -6 2 1 2064.03 1735.09 69.21 o -4 2 1 37655.08 36264.46 612.47 o -2 2 1 4077.80 3808.55 60.71 o 0 2 1 8592.84 7919.73 210.57 o 2 2 1 4549.90 4103.03 130.17 o 6 2 1 2269.25 2120.22 39.81 o 8 2 1 5162.97 5332.87 65.09 o 10 2 1 11727.65 12573.46 226.34 o 12 2 1 748.67 681.41 40.78 o 14 2 1 4.42 16.55 11.95 o 16 2 1 1896.61 1975.26 66.03 o 18 2 1 127.91 135.31 27.00 o 20 2 1 623.03 498.69 61.11 o 22 2 1 413.74 343.62 107.61 o 24 2 1 786.13 952.70 101.93 o 26 2 1 144.09 102.58 35.87 o 28 2 1 509.59 595.21 127.69 o -27 3 1 46.10 23.77 34.69 o -25 3 1 414.42 484.56 69.29 o -23 3 1 1443.12 1485.25 97.57 o -21 3 1 12.53 10.62 9.42 o -19 3 1 182.50 164.09 33.06 o -17 3 1 564.92 526.07 68.46 o -15 3 1 148.00 162.02 32.83 o -13 3 1 6086.51 6759.50 231.43 o -11 3 1 19.32 12.79 11.15 o -9 3 1 2501.73 2594.64 146.81 o -7 3 1 725.23 470.70 62.57 o -5 3 1 66.56 62.56 15.11 o -3 3 1 9031.84 8783.34 283.12 o -1 3 1 1678.62 1514.88 59.02 o 1 3 1 1.82 7.07 4.29 o 3 3 1 717.45 608.31 26.28 o 5 3 1 288.30 273.68 40.84 o 7 3 1 353.60 275.70 19.83 o 9 3 1 142.89 121.08 15.08 o 11 3 1 711.85 705.53 29.01 o 13 3 1 1672.03 1630.95 77.45 o 15 3 1 772.00 972.60 99.59 o 17 3 1 1794.27 2042.11 117.76 o 19 3 1 210.03 204.34 47.79 o 21 3 1 63.35 64.99 27.02 o 23 3 1 22.76 27.87 30.80 o 25 3 1 2.38 28.97 32.64 o 27 3 1 77.31 57.09 35.50 o -28 4 1 96.66 73.48 42.69 o -26 4 1 37.55 32.24 25.16 o -24 4 1 381.84 349.23 49.04 o -22 4 1 177.55 136.82 34.60 o -20 4 1 57.17 90.69 40.80 o -18 4 1 440.65 491.57 67.43 o -16 4 1 16.59 11.54 12.36 o -14 4 1 468.70 412.12 37.50 o -12 4 1 178.47 177.52 29.52 o -10 4 1 97.97 79.60 19.32 o -8 4 1 3964.22 3913.16 80.07 o -6 4 1 2940.46 2969.37 62.30 o -4 4 1 4981.66 5118.62 284.95 o -2 4 1 2446.25 2325.83 87.51 o 0 4 1 14059.44 13869.80 748.05 o 4 4 1 1586.10 1555.86 36.25 o 6 4 1 13971.23 14398.61 963.52 o 8 4 1 7.68 -0.66 7.93 o 10 4 1 48.88 27.12 17.36 o 12 4 1 352.02 330.58 39.83 o 14 4 1 6270.34 6814.03 176.52 o 16 4 1 80.61 53.34 23.41 o 18 4 1 115.98 124.56 62.78 o 20 4 1 3360.92 4128.13 230.52 o 22 4 1 82.79 60.29 29.67 o 24 4 1 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1349.68 105.33 o -16 6 1 755.88 825.25 122.31 o -14 6 1 47.48 39.19 31.42 o -12 6 1 3.53 30.13 23.49 o -10 6 1 59.78 58.68 26.58 o -8 6 1 3355.18 3523.66 138.61 o -6 6 1 26.17 2.84 6.85 o -4 6 1 406.76 459.97 31.88 o -2 6 1 133.62 114.76 19.51 o 0 6 1 111.31 144.33 31.81 o 2 6 1 28433.17 33685.42 2357.85 o 4 6 1 1219.02 1402.54 153.67 o 6 6 1 2562.99 3011.39 456.57 o 8 6 1 45.98 27.55 22.54 o 10 6 1 173.32 208.49 65.89 o 12 6 1 469.22 486.95 104.12 o 14 6 1 1.18 -5.70 24.74 o 16 6 1 324.13 333.18 58.83 o 18 6 1 300.59 330.36 55.84 o 20 6 1 33.77 36.96 40.11 o 22 6 1 284.73 300.96 78.43 o 24 6 1 141.91 131.80 58.33 o 26 6 1 739.45 994.13 110.15 o -25 7 1 62.62 79.70 35.39 o -23 7 1 104.25 116.78 40.54 o -21 7 1 89.91 121.92 53.36 o -19 7 1 177.18 223.32 79.16 o -17 7 1 4301.21 5577.53 390.68 o -15 7 1 1586.16 1740.51 230.88 o -13 7 1 208.51 199.25 48.44 o -11 7 1 1704.79 2163.96 241.28 o -9 7 1 141.63 207.40 49.51 o -7 7 1 399.25 497.05 102.82 o -5 7 1 328.95 429.85 63.61 o -3 7 1 14082.33 19025.96 1640.04 o -1 7 1 2047.29 2542.29 246.72 o 1 7 1 8485.24 10476.01 986.59 o 3 7 1 4602.69 5809.90 535.98 o 5 7 1 3750.93 4015.92 368.42 o 7 7 1 247.70 394.48 76.00 o 9 7 1 727.17 971.88 179.75 o 11 7 1 99.68 140.92 42.59 o 13 7 1 3398.48 3796.10 409.61 o 15 7 1 145.68 133.50 71.18 o 17 7 1 211.55 394.02 77.28 o 19 7 1 360.60 371.25 99.02 o 21 7 1 8.68 27.84 41.02 o 23 7 1 2.98 13.46 41.14 o 25 7 1 9.91 2.66 39.27 o -24 8 1 0.04 45.04 32.89 o -22 8 1 99.92 56.69 40.97 o -20 8 1 42.62 24.80 35.76 o -18 8 1 999.39 1181.82 114.90 o -16 8 1 862.78 886.66 103.10 o -14 8 1 125.34 141.98 90.85 o -12 8 1 551.22 657.37 115.12 o -10 8 1 0.27 10.33 22.43 o -8 8 1 126.43 99.38 19.22 o -6 8 1 126.43 175.87 84.26 o -4 8 1 1294.98 1572.35 189.12 o -2 8 1 23.90 7.96 8.02 o 0 8 1 815.43 1065.64 127.46 o 2 8 1 672.72 884.77 94.92 o 4 8 1 47.89 50.16 16.51 o 6 8 1 58.16 50.64 10.71 o 8 8 1 1482.61 1919.52 372.40 o 10 8 1 78.37 171.28 61.06 o 12 8 1 1124.92 1273.54 220.58 o 14 8 1 140.31 168.09 54.85 o 16 8 1 40.60 21.52 32.01 o 18 8 1 10.65 27.43 35.37 o 20 8 1 239.09 250.88 74.17 o 22 8 1 23.20 83.55 59.76 o 24 8 1 69.80 113.55 65.82 o -23 9 1 130.73 116.34 41.84 o -21 9 1 3.92 4.61 36.96 o -19 9 1 4.27 56.56 47.69 o -17 9 1 0.01 12.57 32.81 o -15 9 1 226.36 304.67 154.60 o -13 9 1 1896.91 2451.80 261.78 o -11 9 1 558.88 537.68 91.67 o -9 9 1 2326.40 2911.30 601.43 o -7 9 1 11.11 10.49 12.70 o -5 9 1 534.56 481.65 80.29 o -3 9 1 45.06 39.90 12.56 o -1 9 1 52.34 42.62 20.92 o 1 9 1 4.60 10.39 10.80 o 3 9 1 106.03 68.77 14.78 o 5 9 1 2.47 4.53 4.78 o 7 9 1 327.99 298.68 134.75 o 9 9 1 604.25 591.92 130.20 o 11 9 1 60.70 68.00 54.94 o 13 9 1 3624.17 4793.95 1199.51 o 15 9 1 292.76 398.19 91.22 o 17 9 1 867.20 1165.22 253.99 o 19 9 1 9.70 49.23 41.23 o 21 9 1 105.13 100.24 52.12 o 23 9 1 0.37 14.15 39.76 o -22 10 1 229.27 291.12 71.51 o -20 10 1 0.97 28.60 37.21 o -18 10 1 16.04 6.40 36.48 o -16 10 1 139.82 136.86 55.95 o -14 10 1 2655.48 3591.46 854.49 o -12 10 1 631.67 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