#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:10:02 +0300 (Sat, 15 Jun 2019) $ #$Revision: 215998 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108427.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_2108427 _cell_angle_alpha 90.000 _cell_angle_beta 94.172 _cell_angle_gamma 90.000 _cell_length_a 24.4747 _cell_length_b 5.5932 _cell_length_c 14.8644 _exptl_crystal_F_000 948.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file aw50268sup9.hkl _cod_data_source_block 8 _shelx_title ' DV189A2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.61 _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 9179.48 8790.69 222.30 o 6 0 0 17045.14 17084.84 232.47 o 8 0 0 1986.39 2082.51 47.94 o 10 0 0 15303.32 14861.93 265.81 o 14 0 0 9125.47 9674.55 196.57 o 16 0 0 2299.67 2505.70 102.52 o 18 0 0 2077.90 2374.91 122.43 o 20 0 0 9256.60 9357.09 203.75 o 22 0 0 7551.87 7389.49 293.70 o 24 0 0 1855.13 2019.97 141.70 o 26 0 0 1229.27 1275.99 117.16 o 28 0 0 8.36 23.66 27.46 o 30 0 0 174.61 300.73 63.67 o 1 1 0 1297.55 1164.08 33.74 o 3 1 0 662.84 647.79 44.21 o 5 1 0 3.27 22.58 22.73 o 7 1 0 3768.13 3695.80 83.17 o 9 1 0 2327.58 2506.63 54.09 o 11 1 0 1374.21 1619.00 43.63 o 13 1 0 695.97 695.17 30.53 o 15 1 0 4.63 3.75 8.66 o 17 1 0 7113.89 7256.67 116.94 o 19 1 0 16.92 3.86 10.41 o 21 1 0 1660.22 1629.05 60.11 o 23 1 0 1414.35 1310.79 54.92 o 25 1 0 2.62 4.58 31.03 o 27 1 0 38.64 67.48 22.73 o 29 1 0 1.34 61.08 38.38 o 0 2 0 3873.66 3665.16 123.69 o 2 2 0 12374.77 11771.09 196.56 o 4 2 0 1176.46 1289.14 53.35 o 6 2 0 6026.25 6297.35 223.32 o 8 2 0 1694.47 1573.80 101.09 o 10 2 0 30681.20 31631.21 822.39 o 12 2 0 17322.73 16378.86 494.68 o 14 2 0 2516.72 2357.24 67.44 o 16 2 0 7.29 1.93 5.21 o 18 2 0 3065.78 3159.61 75.69 o 20 2 0 3623.20 3776.99 87.36 o 22 2 0 4779.57 4813.04 92.60 o 24 2 0 4757.85 5126.07 153.61 o 26 2 0 1332.72 1507.22 149.45 o 28 2 0 110.82 135.61 45.39 o 1 3 0 130.01 176.31 26.76 o 3 3 0 405.12 312.54 22.32 o 5 3 0 12217.49 12377.99 206.61 o 7 3 0 8269.63 8306.55 234.61 o 9 3 0 186.52 307.46 36.73 o 11 3 0 118.67 44.68 28.13 o 13 3 0 116.65 114.17 42.23 o 15 3 0 6512.55 6577.11 295.50 o 17 3 0 1313.29 1278.25 122.07 o 19 3 0 1702.95 1642.32 112.30 o 21 3 0 1458.79 1525.17 75.22 o 23 3 0 6.10 -41.06 49.29 o 25 3 0 202.66 152.20 48.40 o 27 3 0 474.26 516.84 96.73 o 0 4 0 5997.82 5973.92 218.70 o 2 4 0 2332.75 2240.68 148.89 o 4 4 0 39.56 29.69 31.18 o 6 4 0 1085.07 1056.51 47.41 o 8 4 0 593.52 458.66 64.63 o 10 4 0 3618.22 3588.45 198.73 o 12 4 0 4617.23 4779.05 245.97 o 14 4 0 168.73 66.27 37.44 o 16 4 0 705.66 774.36 103.10 o 18 4 0 1311.38 1130.55 127.43 o 20 4 0 162.57 132.20 32.49 o 22 4 0 183.19 223.07 65.30 o 24 4 0 40.01 21.16 36.62 o 1 5 0 709.29 802.11 52.82 o 3 5 0 231.28 218.71 27.90 o 5 5 0 10462.31 11111.61 674.65 o 7 5 0 1129.73 1223.78 70.54 o 9 5 0 1690.13 1679.88 138.39 o 11 5 0 287.53 170.05 46.93 o 13 5 0 568.22 492.47 83.01 o 15 5 0 1658.27 1731.79 157.32 o 17 5 0 2556.24 3168.43 226.32 o 19 5 0 3588.46 3417.14 241.17 o 21 5 0 321.63 247.17 75.56 o 0 6 0 42.60 47.47 23.93 o 2 6 0 40.79 -18.76 18.76 o 4 6 0 429.74 483.82 42.46 o 6 6 0 23.98 -30.00 38.25 o 8 6 0 273.47 157.10 47.95 o 10 6 0 580.85 588.96 90.83 o 12 6 0 0.97 14.91 32.61 o 14 6 0 20.81 -24.79 41.55 o 16 6 0 536.00 683.07 107.53 o 3 7 0 470.29 594.37 82.40 o 5 7 0 2445.86 2242.47 170.12 o -29 1 1 1513.51 1490.00 142.21 o -27 1 1 6360.14 6623.74 421.61 o -25 1 1 5211.84 5170.99 181.52 o -23 1 1 251.01 245.57 34.29 o -21 1 1 728.01 666.89 51.48 o -19 1 1 2743.05 2748.78 76.17 o -17 1 1 9294.48 9130.05 150.00 o -15 1 1 16323.56 15580.28 187.43 o -13 1 1 7522.86 7476.51 126.17 o -11 1 1 104.60 183.57 11.87 o -9 1 1 85.33 84.10 10.15 o -7 1 1 1330.55 1144.21 75.15 o -5 1 1 31079.91 31045.48 744.34 o -3 1 1 38232.27 39091.33 904.56 o -1 1 1 1895.70 1733.22 65.82 o 1 1 1 15374.52 15158.78 354.87 o 3 1 1 1229.11 1215.10 30.53 o 5 1 1 14218.66 14642.36 398.00 o 7 1 1 28849.94 30335.90 760.14 o 9 1 1 10832.65 10686.28 170.66 o 11 1 1 16048.90 16627.15 218.36 o 13 1 1 105.30 163.27 19.12 o 15 1 1 7.40 9.16 7.79 o 17 1 1 2321.06 2361.54 59.91 o 19 1 1 2857.14 2882.75 67.61 o 21 1 1 6926.68 7412.84 267.91 o 23 1 1 4675.31 4505.56 154.93 o 25 1 1 452.79 470.27 49.06 o 27 1 1 424.45 436.44 49.34 o 29 1 1 498.65 373.11 75.72 o -30 2 1 393.60 243.09 66.74 o -28 2 1 3.23 -33.51 40.62 o -26 2 1 10.15 -47.74 47.74 o -24 2 1 1.75 -12.18 15.50 o -22 2 1 34.07 -10.28 14.86 o -20 2 1 1372.89 1356.48 69.47 o -18 2 1 134.66 133.54 18.37 o -16 2 1 19.64 6.39 8.76 o -14 2 1 95.76 99.74 10.76 o -12 2 1 5274.00 5357.10 227.03 o -10 2 1 15028.30 15915.33 468.02 o -8 2 1 1787.46 1657.99 102.60 o -6 2 1 1080.07 1339.47 85.37 o -4 2 1 1173.27 1091.89 34.20 o -2 2 1 1027.90 1137.37 36.50 o 0 2 1 176.44 209.98 15.93 o 2 2 1 8913.76 9281.91 159.90 o 4 2 1 1455.72 1354.05 34.06 o 6 2 1 40.33 13.04 7.92 o 8 2 1 634.31 633.34 67.71 o 10 2 1 449.95 492.44 61.63 o 12 2 1 3466.01 3152.31 61.04 o 14 2 1 2392.67 2212.54 57.83 o 16 2 1 2205.89 2202.62 60.91 o 18 2 1 2396.30 2470.35 60.65 o 20 2 1 2484.77 2468.03 83.67 o 22 2 1 774.49 748.59 33.76 o 24 2 1 67.34 123.41 14.84 o 26 2 1 1273.62 1202.85 136.63 o 28 2 1 363.83 322.52 74.26 o -27 3 1 1979.33 2306.72 194.97 o -25 3 1 1510.73 1382.25 148.01 o -23 3 1 34.56 13.95 39.71 o -21 3 1 284.34 274.71 28.88 o -19 3 1 5.73 -2.31 11.16 o -17 3 1 3122.02 3169.92 197.83 o -15 3 1 7330.50 7262.04 310.29 o -13 3 1 4804.89 4978.36 209.91 o -11 3 1 93.52 76.73 30.59 o -9 3 1 1132.01 1377.68 153.11 o -7 3 1 3208.76 3160.15 116.59 o -5 3 1 10735.44 11001.80 187.48 o -3 3 1 3491.87 3184.82 78.95 o -1 3 1 1935.49 1920.65 57.34 o 1 3 1 941.10 1001.55 38.83 o 3 3 1 2466.31 2742.38 66.79 o 5 3 1 363.47 287.80 18.04 o 7 3 1 7043.93 6616.14 140.36 o 9 3 1 2422.28 1898.07 127.87 o 11 3 1 1648.62 1576.04 122.20 o 13 3 1 5466.50 5503.03 258.49 o 15 3 1 10.75 -44.78 44.78 o 17 3 1 3967.81 4162.86 139.62 o 19 3 1 917.95 948.85 61.96 o 21 3 1 4351.18 4845.57 155.87 o 23 3 1 1084.65 1074.91 64.71 o 25 3 1 266.52 147.51 49.33 o 27 3 1 3.93 -52.94 52.94 o -24 4 1 556.44 470.46 92.11 o -22 4 1 3444.81 3879.48 255.37 o -20 4 1 2608.52 2767.34 204.69 o -18 4 1 863.87 692.14 96.03 o -16 4 1 460.02 376.12 69.19 o -14 4 1 14.11 -40.40 40.40 o -12 4 1 1577.13 1686.49 138.64 o -10 4 1 5248.84 4868.68 235.97 o -8 4 1 6202.05 6212.45 472.45 o -6 4 1 146.76 126.48 15.75 o -4 4 1 607.70 666.26 36.19 o -2 4 1 819.92 866.51 42.31 o 0 4 1 1501.67 1421.18 74.90 o 2 4 1 10796.60 10960.20 196.67 o 4 4 1 4964.15 5023.97 134.49 o 6 4 1 2338.17 2326.77 125.39 o 8 4 1 2.84 4.03 4.23 o 10 4 1 72.48 54.94 29.11 o 12 4 1 5656.23 5685.65 276.91 o 14 4 1 430.58 441.31 76.35 o 16 4 1 3885.20 3645.79 230.98 o 18 4 1 553.28 440.94 79.56 o 20 4 1 39.81 -8.31 18.34 o 22 4 1 270.57 210.09 63.73 o 24 4 1 2740.53 2606.37 218.37 o -21 5 1 253.67 284.03 68.69 o -19 5 1 142.59 262.55 69.11 o -17 5 1 1303.85 1255.49 137.01 o -15 5 1 118.05 155.00 57.95 o -13 5 1 31.13 5.17 36.81 o -11 5 1 391.29 302.15 64.20 o -9 5 1 22.98 11.86 47.13 o -7 5 1 3513.62 3688.34 116.71 o -5 5 1 3.53 -16.70 16.70 o -3 5 1 3075.63 3293.42 112.54 o -1 5 1 261.76 336.99 35.92 o 1 5 1 742.90 775.70 52.80 o 3 5 1 6.40 4.92 37.65 o 5 5 1 57.02 58.40 17.02 o 7 5 1 203.71 206.87 22.12 o 9 5 1 1.98 5.82 29.40 o 11 5 1 147.74 140.01 47.05 o 13 5 1 704.61 726.63 98.55 o 15 5 1 837.30 868.67 113.64 o 17 5 1 1.10 11.86 37.78 o 19 5 1 441.58 451.68 89.31 o 21 5 1 28.54 75.40 48.44 o -16 6 1 8.57 -58.04 58.04 o -14 6 1 63.16 8.90 33.57 o -12 6 1 75.11 117.18 56.96 o -10 6 1 2310.43 2311.88 178.89 o -8 6 1 2766.23 2824.94 192.21 o -6 6 1 14.26 16.63 29.94 o -4 6 1 4.31 5.50 15.18 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5112.53 5581.06 124.49 o 12 0 2 75.70 86.69 18.81 o 14 0 2 3907.60 3899.43 111.82 o 16 0 2 22748.99 22616.48 423.24 o 18 0 2 12083.96 12067.10 259.47 o 20 0 2 1581.07 1501.07 69.98 o 22 0 2 1483.46 1319.84 66.68 o 24 0 2 87.67 28.46 30.16 o 26 0 2 2567.45 2495.51 172.21 o 28 0 2 6732.89 6872.96 315.86 o 30 0 2 1184.94 1266.06 127.43 o -29 1 2 77.01 8.97 28.02 o -27 1 2 2.69 4.11 18.75 o -25 1 2 567.78 642.87 54.40 o -23 1 2 30.42 34.44 28.67 o -21 1 2 1533.33 1407.62 51.23 o -19 1 2 1.32 1.77 8.96 o -17 1 2 1064.48 1079.94 34.91 o -15 1 2 558.88 600.89 29.14 o -13 1 2 240.35 318.52 21.36 o -11 1 2 253.20 309.97 19.32 o -9 1 2 2842.53 2977.90 90.85 o -7 1 2 1204.89 1167.24 31.13 o -5 1 2 1691.96 1721.55 37.50 o -3 1 2 23574.65 23670.36 393.49 o -1 1 2 22694.51 22887.83 543.14 o 1 1 2 509.17 464.91 22.31 o 3 1 2 21962.55 22137.54 493.84 o 5 1 2 19507.26 20154.52 474.72 o 7 1 2 1594.64 1705.95 77.92 o 9 1 2 100.35 58.61 11.65 o 11 1 2 4114.71 4180.80 93.86 o 13 1 2 4549.81 4771.45 90.44 o 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24.86 o 22 2 2 5.38 0.36 8.36 o 24 2 2 115.05 101.98 17.12 o 26 2 2 1765.01 1905.75 171.47 o 28 2 2 4229.13 4635.18 285.33 o -27 3 2 768.40 999.38 128.69 o -25 3 2 3410.42 3706.57 245.20 o -23 3 2 2766.89 2724.61 201.47 o -21 3 2 14.46 0.13 25.57 o -19 3 2 1848.20 1771.39 116.75 o -17 3 2 554.76 490.15 78.44 o -15 3 2 5126.06 4988.63 245.02 o -13 3 2 4678.14 4677.52 293.79 o -11 3 2 6339.14 6322.31 482.49 o -9 3 2 2284.94 2366.07 108.54 o -7 3 2 87.99 94.10 7.90 o -5 3 2 277.90 284.62 20.76 o -3 3 2 900.53 792.53 36.37 o -1 3 2 5946.53 5964.89 119.94 o 1 3 2 715.55 594.20 30.42 o 3 3 2 1324.55 1265.59 43.33 o 5 3 2 26.02 33.63 8.31 o 7 3 2 1056.33 1042.31 32.54 o 9 3 2 2125.72 1466.33 213.26 o 11 3 2 3655.55 3524.33 193.57 o 13 3 2 6560.43 6295.30 282.68 o 15 3 2 1142.13 1069.30 112.94 o 17 3 2 68.77 55.94 23.91 o 19 3 2 525.54 525.31 109.85 o 21 3 2 4180.77 4607.16 156.55 o 23 3 2 2938.86 3326.88 128.72 o 25 3 2 51.88 -41.63 55.98 o 27 3 2 3.83 -48.47 48.47 o -24 4 2 290.33 359.59 80.81 o -22 4 2 19.40 -50.71 50.71 o -20 4 2 1488.92 1456.62 146.45 o -18 4 2 474.00 486.17 80.80 o -16 4 2 1804.24 1849.76 154.20 o -14 4 2 17.35 25.80 28.75 o -12 4 2 2980.10 2892.72 180.84 o -10 4 2 583.57 478.76 68.74 o -8 4 2 313.45 244.62 22.76 o -6 4 2 2993.45 2981.45 120.23 o -4 4 2 472.69 442.25 53.95 o -2 4 2 1668.80 1733.77 64.39 o 0 4 2 100.11 119.40 17.42 o 2 4 2 451.16 453.54 30.01 o 4 4 2 1927.11 1838.19 74.31 o 6 4 2 1414.39 1538.64 69.61 o 8 4 2 1922.72 1976.48 95.68 o 10 4 2 132.80 95.26 36.46 o 12 4 2 1197.41 1206.49 118.56 o 14 4 2 1303.26 1228.72 125.89 o 16 4 2 2897.46 2770.90 200.25 o 18 4 2 4590.46 4756.95 169.35 o 20 4 2 61.56 40.77 17.98 o 22 4 2 103.28 31.10 41.91 o 24 4 2 592.68 659.01 112.14 o -21 5 2 1209.74 860.45 122.98 o -19 5 2 500.45 517.92 92.32 o -17 5 2 164.94 118.31 53.24 o -15 5 2 1902.17 1718.96 155.66 o -13 5 2 1437.74 1390.77 134.37 o -11 5 2 1989.83 2125.31 160.91 o -9 5 2 31.68 45.97 31.07 o -7 5 2 207.00 171.93 31.03 o -5 5 2 7.54 7.41 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