#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:11:54 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205703 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020976.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_2020976 _cell_angle_alpha 90.000 _cell_angle_beta 98.701 _cell_angle_gamma 90.000 _cell_length_a 22.5730 _cell_length_b 9.1593 _cell_length_c 13.9211 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8137 _cod_data_source_file eg3230IVsup5.hkl _cod_data_source_block IV _shelx_title ' mh52_11 R = New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.45 _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 0 310.48 455.31 183.82 o 6 0 0 12260.20 13952.61 730.75 o 8 0 0 1467.48 1511.74 115.52 o 10 0 0 312.99 517.75 82.14 o 12 0 0 1995.74 1902.26 150.52 o 14 0 0 3044.75 3006.78 93.32 o 16 0 0 156.06 221.84 64.57 o 18 0 0 372.31 399.02 68.37 o 20 0 0 4582.17 4624.46 286.17 o 22 0 0 1060.93 912.89 75.52 o 24 0 0 8.24 -7.18 77.23 o 26 0 0 480.81 594.00 131.70 o 3 1 0 285.99 605.11 133.44 o 5 1 0 25664.25 27762.38 1435.51 o 7 1 0 30367.90 31177.29 697.97 o 9 1 0 7407.81 8312.80 142.97 o 11 1 0 8765.81 8314.80 228.60 o 13 1 0 11330.79 11973.06 427.52 o 15 1 0 4.85 36.63 47.48 o 17 1 0 129.33 69.94 50.90 o 19 1 0 504.75 528.96 52.56 o 21 1 0 605.35 684.97 63.60 o 23 1 0 797.53 856.91 58.35 o 25 1 0 657.65 687.66 77.07 o 27 1 0 31.07 165.28 74.87 o 0 2 0 11652.83 12949.83 938.00 o 2 2 0 3081.95 3004.97 236.62 o 4 2 0 16012.65 18546.00 2022.56 o 6 2 0 11904.16 12361.95 975.03 o 8 2 0 310.15 361.37 59.82 o 10 2 0 30.71 124.74 58.40 o 12 2 0 5647.08 6564.49 373.26 o 14 2 0 21.12 91.61 47.45 o 16 2 0 423.91 369.63 50.84 o 18 2 0 162.74 214.21 51.80 o 20 2 0 1564.84 1555.59 57.35 o 22 2 0 3.43 10.18 56.80 o 24 2 0 529.84 521.49 73.45 o 26 2 0 199.69 200.79 78.06 o 1 3 0 386.13 493.51 51.95 o 3 3 0 36.64 60.10 51.67 o 5 3 0 4140.76 4518.83 260.88 o 7 3 0 470.89 322.40 57.27 o 9 3 0 263.68 279.68 45.66 o 11 3 0 3658.66 3727.13 219.66 o 13 3 0 455.43 558.93 41.91 o 15 3 0 265.11 291.00 51.22 o 17 3 0 30.21 40.60 48.54 o 19 3 0 78.63 18.67 56.81 o 21 3 0 98.43 145.60 61.77 o 23 3 0 66.24 130.22 51.93 o 25 3 0 0.24 33.11 57.10 o 0 4 0 0.71 75.23 81.70 o 2 4 0 151.30 360.98 44.32 o 4 4 0 497.51 369.51 48.30 o 6 4 0 1933.45 1691.50 131.65 o 8 4 0 8600.33 9101.26 635.57 o 10 4 0 618.05 619.86 45.25 o 12 4 0 74.58 97.54 41.13 o 14 4 0 196.10 141.53 43.39 o 16 4 0 372.53 313.09 45.19 o 18 4 0 913.10 904.18 57.75 o 20 4 0 905.52 851.79 48.27 o 22 4 0 62.23 71.77 47.02 o 24 4 0 432.38 450.59 61.80 o 1 5 0 7.61 85.61 52.12 o 3 5 0 5519.54 6262.72 219.17 o 5 5 0 679.21 728.64 47.67 o 7 5 0 1342.99 1299.77 91.65 o 9 5 0 2394.84 2321.03 58.44 o 11 5 0 96.09 101.76 44.96 o 13 5 0 945.00 862.28 49.12 o 15 5 0 248.85 234.37 43.11 o 17 5 0 1234.43 1290.39 50.20 o 19 5 0 6.54 -7.03 47.56 o 21 5 0 417.75 349.18 54.21 o 23 5 0 484.36 496.09 57.56 o 0 6 0 1404.23 1499.70 84.48 o 2 6 0 4.25 43.53 47.89 o 4 6 0 5772.02 6564.54 372.07 o 6 6 0 1226.16 1104.25 51.92 o 8 6 0 1422.35 1521.47 129.18 o 10 6 0 2145.26 2118.44 91.69 o 12 6 0 65.92 110.49 47.67 o 14 6 0 7.25 58.90 46.86 o 16 6 0 2.50 -3.32 42.50 o 18 6 0 224.91 171.80 47.52 o 20 6 0 510.62 412.35 64.99 o 22 6 0 333.17 340.32 55.27 o 1 7 0 909.85 932.19 97.93 o 3 7 0 51.77 68.18 54.06 o 5 7 0 551.05 563.80 42.80 o 7 7 0 4813.88 4683.90 100.08 o 9 7 0 1003.65 1053.64 69.30 o 11 7 0 466.29 468.47 49.79 o 13 7 0 2653.55 2429.33 189.59 o 15 7 0 218.64 199.58 50.17 o 17 7 0 404.94 318.79 52.56 o 19 7 0 14.91 31.81 53.93 o 21 7 0 127.40 116.67 55.80 o 0 8 0 214.45 227.28 74.88 o 2 8 0 13.68 38.35 53.66 o 4 8 0 74.32 78.24 50.88 o 6 8 0 906.91 913.67 82.62 o 8 8 0 232.06 353.71 51.17 o 10 8 0 2.28 58.01 55.85 o 12 8 0 224.05 224.43 53.51 o 14 8 0 247.76 234.97 50.93 o 16 8 0 1.94 90.11 49.76 o 18 8 0 11.32 60.89 48.38 o 1 9 0 935.12 857.57 67.17 o 3 9 0 1170.45 1163.03 74.32 o 5 9 0 480.75 477.13 79.96 o 7 9 0 183.92 201.61 54.45 o 9 9 0 32.74 64.44 49.57 o 11 9 0 0.18 55.20 48.92 o 13 9 0 71.55 146.84 67.61 o 15 9 0 2.04 15.60 64.76 o 0 10 0 77.82 99.72 77.33 o 2 10 0 279.53 350.89 61.34 o 4 10 0 428.76 443.42 58.07 o 6 10 0 0.03 23.71 57.20 o 8 10 0 477.62 494.12 119.75 o 10 10 0 110.80 143.97 52.70 o 12 10 0 249.79 202.22 54.84 o 1 11 0 82.22 99.51 63.86 o 3 11 0 78.96 72.50 61.42 o 5 11 0 24.97 150.52 93.32 o -27 1 1 611.53 651.10 94.97 o -25 1 1 754.26 675.53 69.20 o -23 1 1 26.75 105.44 69.15 o -21 1 1 539.39 537.46 53.08 o -19 1 1 2.78 25.26 53.32 o -17 1 1 1251.29 1171.03 52.00 o -15 1 1 1337.62 1360.61 71.16 o -13 1 1 203.85 244.54 47.56 o -11 1 1 1654.30 1590.67 87.74 o -9 1 1 2187.25 2386.31 107.16 o -7 1 1 1108.11 983.08 67.79 o -5 1 1 1058.99 1022.88 78.16 o -3 1 1 29127.53 32165.91 2426.93 o 3 1 1 7787.80 8898.73 1104.53 o 5 1 1 29.29 35.76 81.21 o 7 1 1 51.92 93.20 60.28 o 9 1 1 1023.63 1172.58 58.30 o 11 1 1 634.09 707.63 54.14 o 13 1 1 463.93 358.17 48.13 o 15 1 1 347.50 416.90 47.53 o 17 1 1 31.93 80.35 48.94 o 19 1 1 385.49 378.78 51.53 o 21 1 1 462.36 481.08 67.54 o 23 1 1 837.79 803.97 57.24 o 25 1 1 483.11 493.96 63.84 o -26 2 1 373.40 370.30 109.78 o -24 2 1 1071.66 1087.13 71.22 o -22 2 1 199.15 209.58 62.76 o -20 2 1 501.87 520.00 58.30 o -18 2 1 237.03 311.02 56.55 o -16 2 1 78.84 105.53 48.45 o -14 2 1 708.11 710.31 52.67 o -12 2 1 6330.72 7364.50 219.42 o -10 2 1 8225.61 7983.06 133.90 o -8 2 1 435.68 378.99 51.82 o -6 2 1 12217.35 12271.33 749.98 o -4 2 1 166834.97 168466.77 7474.14 o -2 2 1 7871.33 9056.70 340.90 o 0 2 1 314.32 321.82 66.28 o 2 2 1 131.80 69.47 68.74 o 4 2 1 5275.16 6139.11 596.02 o 6 2 1 2460.79 2567.95 329.81 o 8 2 1 721.97 773.39 62.54 o 10 2 1 1385.53 1510.56 96.89 o 12 2 1 16.63 28.20 49.60 o 14 2 1 3152.43 3029.22 56.91 o 16 2 1 3302.28 3283.57 168.80 o 18 2 1 1331.43 1342.20 65.78 o 20 2 1 319.01 379.64 53.22 o 22 2 1 532.94 598.00 54.94 o 24 2 1 1153.47 1050.01 62.36 o 26 2 1 247.87 274.45 66.48 o -25 3 1 81.33 160.26 52.17 o -23 3 1 0.20 161.63 49.12 o -21 3 1 54.65 82.98 45.12 o -19 3 1 376.89 368.53 48.73 o -17 3 1 3549.65 3397.17 185.98 o -15 3 1 367.63 418.23 46.68 o -13 3 1 325.60 342.08 43.59 o -11 3 1 6424.32 6672.37 537.37 o -9 3 1 1739.39 1849.18 138.96 o -7 3 1 11737.13 11712.09 765.11 o -5 3 1 133.79 148.22 45.56 o -3 3 1 1488.97 1642.28 60.54 o -1 3 1 8.38 24.38 46.77 o 1 3 1 612.91 488.10 52.38 o 3 3 1 19666.24 21977.47 1455.34 o 5 3 1 2706.79 3248.04 398.71 o 7 3 1 8597.09 9537.19 1001.58 o 9 3 1 6815.35 7112.23 673.12 o 11 3 1 36.17 62.27 50.18 o 13 3 1 5597.15 6026.11 502.93 o 15 3 1 1890.39 2103.17 216.11 o 17 3 1 2927.14 2772.61 81.90 o 19 3 1 1972.00 1892.59 58.54 o 21 3 1 60.61 170.07 52.57 o 23 3 1 646.61 664.63 62.66 o 25 3 1 560.89 575.78 86.67 o -24 4 1 693.43 795.98 55.85 o -22 4 1 226.53 166.03 47.16 o -20 4 1 39.26 121.73 48.42 o -18 4 1 242.89 224.39 43.17 o -16 4 1 0.26 57.40 43.71 o -14 4 1 429.98 440.51 42.94 o -12 4 1 654.11 670.10 43.81 o -10 4 1 54.40 116.41 44.98 o -8 4 1 156.20 143.54 47.60 o -6 4 1 941.71 803.88 62.75 o -4 4 1 7320.60 7355.36 349.41 o -2 4 1 267.20 251.39 44.21 o 0 4 1 5486.13 6255.86 486.09 o 2 4 1 3224.06 2929.01 122.31 o 4 4 1 283.52 191.60 49.72 o 6 4 1 5254.18 4796.84 433.36 o 8 4 1 9841.94 10888.15 1085.97 o 10 4 1 195.29 118.77 43.08 o 12 4 1 42.21 73.63 38.41 o 14 4 1 98.46 135.55 38.91 o 16 4 1 1883.02 1743.96 79.42 o 18 4 1 367.00 302.44 43.65 o 20 4 1 868.41 877.61 47.16 o 22 4 1 205.80 144.53 53.37 o 24 4 1 38.55 115.57 49.94 o -23 5 1 1.18 79.90 56.64 o -21 5 1 1139.89 1011.18 104.52 o -19 5 1 565.93 525.90 62.13 o -17 5 1 2579.60 2243.60 134.34 o -15 5 1 407.70 422.59 47.56 o -13 5 1 532.54 421.81 46.91 o -11 5 1 705.95 658.85 44.11 o -9 5 1 452.94 467.46 42.72 o -7 5 1 103.10 152.51 39.66 o -5 5 1 1929.65 1915.26 74.05 o -3 5 1 55.97 82.70 41.11 o -1 5 1 192.05 211.74 53.11 o 1 5 1 33.24 56.04 51.45 o 3 5 1 2187.41 1953.21 75.64 o 5 5 1 667.03 819.16 63.02 o 7 5 1 3819.59 3581.23 259.78 o 9 5 1 655.90 592.75 48.57 o 11 5 1 273.26 260.61 45.73 o 13 5 1 284.75 264.68 46.78 o 15 5 1 135.89 155.22 46.55 o 17 5 1 250.30 263.31 45.42 o 19 5 1 193.28 161.66 48.04 o 21 5 1 8.07 70.47 51.91 o 23 5 1 381.02 441.15 57.15 o -22 6 1 95.47 54.16 57.22 o -20 6 1 14.17 34.68 49.43 o -18 6 1 138.68 131.14 47.61 o -16 6 1 121.49 159.55 48.46 o -14 6 1 118.62 128.61 44.23 o -12 6 1 56.71 41.22 43.65 o -10 6 1 145.52 181.62 47.85 o -8 6 1 6.84 38.78 39.65 o -6 6 1 308.69 309.04 44.76 o -4 6 1 17.06 18.64 37.64 o -2 6 1 18.33 55.24 48.92 o 0 6 1 302.91 321.34 51.57 o 2 6 1 151.26 199.10 46.13 o 4 6 1 4.20 17.04 39.11 o 6 6 1 133.51 105.33 55.30 o 8 6 1 858.50 838.16 55.56 o 10 6 1 33.23 56.92 51.24 o 12 6 1 429.16 370.45 52.10 o 14 6 1 296.71 187.89 44.58 o 16 6 1 510.92 512.84 51.16 o 18 6 1 14.23 46.82 44.69 o 20 6 1 81.72 19.13 47.60 o 22 6 1 52.71 71.85 58.23 o -21 7 1 16.66 25.12 60.04 o -19 7 1 140.16 143.42 52.92 o -17 7 1 260.57 243.18 51.38 o -15 7 1 59.61 87.70 44.59 o -13 7 1 1204.27 1183.55 61.25 o -11 7 1 44.76 109.06 53.76 o -9 7 1 228.10 223.66 56.69 o -7 7 1 3005.60 2956.13 127.09 o -5 7 1 278.21 303.88 42.44 o -3 7 1 36.47 32.93 51.00 o -1 7 1 2494.29 2643.66 68.66 o 1 7 1 28.60 60.85 52.57 o 3 7 1 168.13 236.35 48.82 o 5 7 1 1764.85 1734.54 85.62 o 7 7 1 604.66 585.83 48.53 o 9 7 1 82.98 114.88 51.36 o 11 7 1 70.24 85.33 48.16 o 13 7 1 306.60 298.94 50.52 o 15 7 1 377.71 305.76 52.42 o 17 7 1 114.15 144.49 49.78 o 19 7 1 72.75 84.09 50.91 o 21 7 1 26.17 153.53 147.69 o -18 8 1 113.50 152.59 56.69 o -16 8 1 11.28 111.82 54.94 o -14 8 1 1319.76 1223.57 102.65 o -12 8 1 427.26 389.77 60.34 o -10 8 1 202.24 199.54 64.84 o -8 8 1 677.27 723.08 42.26 o -6 8 1 867.74 892.41 43.59 o -4 8 1 16.66 42.49 53.79 o -2 8 1 1006.10 1054.44 141.67 o 0 8 1 2582.85 2508.65 229.72 o 2 8 1 6.02 33.13 68.77 o 4 8 1 100.91 116.37 50.99 o 6 8 1 1152.52 1082.13 117.29 o 8 8 1 69.08 71.54 45.50 o 10 8 1 1257.73 1087.94 61.50 o 12 8 1 640.33 624.00 53.67 o 14 8 1 19.80 68.41 50.32 o 16 8 1 500.15 532.45 51.33 o 18 8 1 473.91 444.20 52.74 o -15 9 1 677.59 705.43 66.56 o -13 9 1 328.27 346.43 69.46 o -11 9 1 356.31 385.64 52.75 o -9 9 1 47.94 31.24 49.09 o -7 9 1 300.49 337.63 45.01 o -5 9 1 67.20 104.84 58.05 o -3 9 1 152.45 188.17 57.59 o -1 9 1 0.75 -16.98 51.85 o 1 9 1 893.27 855.77 62.25 o 3 9 1 347.00 348.44 62.79 o 5 9 1 1765.27 2082.06 231.77 o 7 9 1 1661.47 1764.51 215.59 o 9 9 1 769.37 787.85 68.11 o 11 9 1 189.74 164.94 49.45 o 13 9 1 424.74 430.51 61.02 o 15 9 1 45.75 57.53 60.57 o -12 10 1 65.47 64.20 53.87 o -10 10 1 33.61 35.49 54.08 o -8 10 1 8.32 43.77 69.54 o -6 10 1 337.41 398.84 63.86 o -4 10 1 1930.59 1933.74 70.93 o -2 10 1 361.90 317.41 58.31 o 0 10 1 866.33 919.12 62.57 o 2 10 1 77.81 13.71 58.12 o 4 10 1 109.12 115.86 57.83 o 6 10 1 45.89 145.35 83.47 o 8 10 1 0.07 64.50 74.64 o 10 10 1 233.96 230.81 54.57 o 12 10 1 87.14 112.95 56.20 o -5 11 1 140.08 177.62 62.89 o -3 11 1 248.32 247.02 61.05 o -1 11 1 18.69 8.36 72.62 o 1 11 1 147.48 192.44 82.22 o 3 11 1 276.57 233.11 67.98 o -26 0 2 39.51 -21.64 137.35 o -24 0 2 682.82 666.59 120.41 o -22 0 2 589.70 635.93 110.25 o -20 0 2 978.83 1170.44 127.37 o -18 0 2 54.46 121.35 117.21 o -16 0 2 9104.02 9670.23 172.72 o -14 0 2 13445.30 12221.80 886.35 o -12 0 2 1554.70 1643.63 112.70 o -10 0 2 3922.17 3758.93 129.63 o -8 0 2 31675.78 29387.54 278.83 o -6 0 2 6656.38 5523.53 188.33 o -4 0 2 68.76 20.32 128.69 o -2 0 2 92.79 218.06 125.49 o 2 0 2 28488.16 27636.35 288.09 o 4 0 2 6728.36 7855.68 566.88 o 6 0 2 7938.74 9598.26 540.07 o 8 0 2 107.62 140.45 80.19 o 10 0 2 39.26 69.40 76.11 o 12 0 2 23794.46 23479.09 1493.96 o 14 0 2 2.72 82.45 70.64 o 16 0 2 1881.16 1747.33 77.53 o 18 0 2 1776.42 1659.35 76.83 o 20 0 2 10429.25 10310.42 144.87 o 22 0 2 44.78 116.17 101.88 o 24 0 2 428.03 383.41 80.26 o 26 0 2 278.88 223.78 94.18 o -27 1 2 13.39 143.00 106.59 o -25 1 2 28.90 83.81 82.81 o -23 1 2 66.90 105.69 120.32 o -21 1 2 1411.95 1548.42 86.36 o -19 1 2 30.86 106.55 58.10 o -17 1 2 362.02 440.30 63.09 o -15 1 2 9999.48 9518.97 211.75 o -13 1 2 102.35 71.18 54.26 o -11 1 2 9086.73 8291.26 309.95 o -9 1 2 173.94 290.50 149.67 o -7 1 2 3137.97 5937.25 2377.83 o -5 1 2 22561.00 21529.79 2032.99 o -3 1 2 1251.68 1368.73 102.38 o -1 1 2 54681.15 60931.38 4074.48 o 1 1 2 2669.45 2910.89 357.35 o 3 1 2 239.12 134.81 91.59 o 5 1 2 20932.95 22537.88 1905.69 o 7 1 2 15694.58 16455.84 444.55 o 9 1 2 9106.12 9472.85 184.99 o 11 1 2 8577.99 9155.93 325.41 o 13 1 2 3103.44 3054.28 158.78 o 15 1 2 192.09 167.05 47.33 o 17 1 2 1139.73 1133.06 57.03 o 19 1 2 479.88 429.51 50.05 o 21 1 2 1834.03 1853.47 58.67 o 23 1 2 48.41 94.96 56.16 o 25 1 2 808.75 817.65 66.27 o -26 2 2 162.60 171.16 62.76 o -24 2 2 62.52 154.39 59.16 o -22 2 2 104.76 112.02 74.60 o -20 2 2 189.14 209.50 55.74 o -18 2 2 235.57 213.69 54.00 o -16 2 2 23.19 101.42 57.69 o -14 2 2 47.18 31.04 40.30 o -12 2 2 2112.75 2023.12 50.97 o -10 2 2 1330.46 1314.83 52.05 o -8 2 2 5292.23 4396.10 119.93 o -6 2 2 1385.62 1523.85 176.65 o -4 2 2 134218.72 134930.89 6709.93 o -2 2 2 44577.79 49489.12 3958.47 o 0 2 2 7865.38 8567.69 636.22 o 2 2 2 4641.28 5714.50 502.50 o 4 2 2 1160.10 1353.09 158.67 o 6 2 2 486.33 691.30 79.73 o 8 2 2 1156.91 1473.88 162.15 o 10 2 2 98.98 72.96 53.11 o 12 2 2 256.89 376.67 51.39 o 14 2 2 427.53 443.11 45.17 o 16 2 2 363.49 352.94 49.49 o 18 2 2 653.72 656.89 54.13 o 20 2 2 164.94 172.11 75.41 o 22 2 2 135.23 175.89 55.37 o 24 2 2 185.49 251.27 62.13 o 26 2 2 52.17 159.98 65.94 o -25 3 2 41.40 39.75 58.13 o -23 3 2 228.86 206.28 58.24 o -21 3 2 1.36 27.62 53.53 o -19 3 2 159.57 156.25 45.43 o -17 3 2 456.65 408.27 42.73 o -15 3 2 621.40 614.76 45.87 o -13 3 2 1148.25 1030.12 71.87 o -11 3 2 268.76 289.17 47.89 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