#------------------------------------------------------------------------------ #$Date: 2020-01-17 07:18:20 +0200 (Fri, 17 Jan 2020) $ #$Revision: 246950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021963.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_2021963 _cell_angle_alpha 90.000 _cell_angle_beta 96.470 _cell_angle_gamma 90.000 _cell_length_a 9.6488 _cell_length_b 17.7245 _cell_length_c 14.9109 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7983 _cod_data_source_file dg30022sup3.hkl _cod_data_source_block 2 _shelx_title ' 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.35 _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 55123.89 45830.61 1051.74 o 3 0 0 2596.68 2643.12 80.76 o 4 0 0 3394.62 3386.50 105.54 o 5 0 0 119.18 49.94 16.75 o 6 0 0 1124.20 1048.26 43.63 o 7 0 0 5729.22 5808.61 125.82 o 8 0 0 6885.67 6857.16 148.23 o 9 0 0 1270.73 1455.04 40.13 o 10 0 0 471.49 480.34 27.60 o 11 0 0 2686.41 2818.42 53.65 o 1 1 0 744.36 366.56 25.18 o 2 1 0 253.32 277.67 10.54 o 3 1 0 9475.24 9435.74 134.71 o 4 1 0 47.66 44.10 11.26 o 5 1 0 1159.33 1286.16 37.08 o 6 1 0 2519.31 2861.14 61.09 o 7 1 0 4.71 5.51 16.09 o 8 1 0 1544.84 1453.57 26.09 o 9 1 0 2.88 10.28 9.10 o 10 1 0 682.93 630.52 17.24 o 11 1 0 10.02 34.63 9.97 o 0 2 0 2853.65 1564.99 145.46 o 1 2 0 1624.51 1666.74 14.24 o 2 2 0 12035.12 11162.34 92.63 o 3 2 0 2573.68 2453.17 23.70 o 4 2 0 13108.83 13355.83 158.23 o 5 2 0 1587.96 1637.56 19.31 o 6 2 0 1062.66 969.96 14.07 o 7 2 0 1672.58 1679.62 21.90 o 8 2 0 24.77 28.33 9.29 o 9 2 0 866.47 849.09 21.24 o 10 2 0 6.47 7.55 9.57 o 11 2 0 417.65 338.87 25.48 o 1 3 0 17468.37 16084.25 119.86 o 2 3 0 2541.15 2449.58 19.81 o 3 3 0 29762.48 27720.45 226.84 o 4 3 0 4704.52 4704.27 46.67 o 5 3 0 6550.13 6620.97 64.66 o 6 3 0 4496.60 4408.93 46.68 o 7 3 0 2703.68 2770.70 33.95 o 8 3 0 869.99 771.30 18.75 o 9 3 0 875.20 824.55 23.63 o 10 3 0 623.05 622.10 22.32 o 11 3 0 1605.70 1486.85 32.57 o 0 4 0 31.27 26.11 9.06 o 1 4 0 23.67 12.08 5.39 o 2 4 0 1660.99 1904.67 18.62 o 3 4 0 1912.67 1692.52 15.91 o 4 4 0 7354.69 7608.45 68.13 o 5 4 0 5718.42 5977.11 59.93 o 6 4 0 675.78 717.36 17.47 o 7 4 0 1653.00 1644.16 26.31 o 8 4 0 526.74 498.33 18.40 o 9 4 0 257.94 229.04 13.93 o 10 4 0 278.32 258.11 20.83 o 11 4 0 869.86 930.06 31.09 o 1 5 0 3566.47 3680.45 36.57 o 2 5 0 7.75 0.74 4.73 o 3 5 0 21273.12 22296.32 158.61 o 4 5 0 34.83 9.32 3.91 o 5 5 0 3250.47 3448.65 39.87 o 6 5 0 65.42 50.82 10.42 o 7 5 0 1647.48 1711.46 30.21 o 8 5 0 110.24 115.47 12.49 o 9 5 0 0.79 23.70 13.43 o 10 5 0 253.72 276.13 18.72 o 11 5 0 423.60 380.58 29.58 o 0 6 0 11532.32 11477.54 146.27 o 1 6 0 49.04 44.07 7.45 o 2 6 0 44.34 28.65 6.33 o 3 6 0 1603.70 1690.77 19.78 o 4 6 0 460.61 380.29 10.42 o 5 6 0 141.68 91.34 8.52 o 6 6 0 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12.68 75.04 44.16 o 1 13 0 1908.14 1861.73 71.16 o 2 13 0 1930.26 2026.43 65.63 o 3 13 0 921.50 906.18 31.38 o 4 13 0 796.50 865.16 27.39 o 5 13 0 2808.75 2761.07 39.29 o 6 13 0 59.20 70.88 12.47 o 7 13 0 2826.45 2982.76 36.55 o 8 13 0 598.18 602.30 34.87 o 9 13 0 613.11 590.58 40.18 o 0 14 0 952.73 1010.78 43.05 o 1 14 0 36.36 37.97 16.65 o 2 14 0 1403.78 1409.11 35.98 o 3 14 0 60.03 80.30 19.03 o 4 14 0 2.43 -10.20 16.03 o 5 14 0 46.04 27.16 15.93 o 6 14 0 394.15 393.89 17.81 o 7 14 0 125.11 64.15 16.54 o 8 14 0 0.78 50.94 29.87 o 9 14 0 89.45 77.87 34.16 o 1 15 0 519.94 533.23 28.32 o 2 15 0 37.69 10.95 17.93 o 3 15 0 2277.25 2379.83 46.44 o 4 15 0 1295.30 1285.03 37.25 o 5 15 0 1157.94 1178.37 36.38 o 6 15 0 1424.80 1367.14 34.62 o 7 15 0 584.72 587.15 27.86 o 8 15 0 817.16 948.22 46.81 o 0 16 0 4007.41 4090.06 104.89 o 1 16 0 46.96 8.54 24.59 o 2 16 0 7974.01 8121.48 104.04 o 3 16 0 21.47 64.71 19.75 o 4 16 0 785.82 834.77 30.78 o 5 16 0 305.14 336.00 21.11 o 6 16 0 1221.15 1333.02 55.89 o 7 16 0 319.37 354.05 24.38 o 8 16 0 658.07 648.70 44.18 o 1 17 0 38.44 16.33 27.65 o 2 17 0 1391.16 1482.46 49.17 o 3 17 0 1.10 -11.70 19.30 o 4 17 0 7.94 -21.23 21.23 o 5 17 0 10.16 -17.63 19.88 o 6 17 0 60.13 38.05 16.38 o 7 17 0 30.07 55.99 33.93 o 0 18 0 4217.11 4344.91 100.91 o 1 18 0 39.50 31.96 25.37 o 2 18 0 1229.83 1242.97 61.95 o 3 18 0 46.81 35.41 23.97 o 4 18 0 1975.80 2106.39 49.82 o 5 18 0 585.28 575.26 29.13 o 6 18 0 453.54 454.34 32.01 o 7 18 0 463.33 510.92 53.81 o 1 19 0 1857.11 1911.63 49.82 o 2 19 0 474.27 446.96 31.28 o 3 19 0 1123.59 1204.42 46.14 o 4 19 0 12.77 0.97 26.32 o 5 19 0 1924.15 2064.08 59.13 o 6 19 0 15.90 17.09 30.77 o 0 20 0 381.64 412.24 44.06 o 1 20 0 4.54 -25.15 26.34 o 2 20 0 21.60 10.16 26.89 o 3 20 0 2.80 30.25 25.45 o 4 20 0 20.90 34.06 25.91 o 5 20 0 3.00 70.83 28.54 o 1 21 0 943.26 946.35 40.24 o 2 21 0 104.37 83.82 30.81 o 3 21 0 1817.21 1883.10 54.91 o 0 22 0 50.95 37.47 48.40 o 1 22 0 24.10 28.63 35.68 o -12 1 1 816.68 762.09 83.85 o -11 1 1 43.19 43.60 8.49 o -10 1 1 2198.99 2246.10 42.36 o -9 1 1 1307.46 1564.09 93.29 o -8 1 1 155.88 143.96 21.98 o -7 1 1 2876.89 2977.35 57.98 o -6 1 1 2653.55 2523.42 49.29 o -5 1 1 6361.44 6363.80 123.94 o -4 1 1 84.11 61.73 13.58 o -3 1 1 8899.24 9101.33 226.68 o -2 1 1 7465.99 7674.78 133.68 o -1 1 1 44958.35 34344.04 2509.59 o 1 1 1 1980.92 2065.91 16.13 o 2 1 1 162.59 141.69 5.28 o 3 1 1 680.47 598.92 10.20 o 4 1 1 86.09 69.04 4.59 o 5 1 1 5690.57 5296.22 56.58 o 6 1 1 5344.37 5325.72 58.35 o 7 1 1 1748.65 1766.74 22.72 o 8 1 1 825.02 831.04 21.12 o 9 1 1 344.20 343.40 14.91 o 10 1 1 1560.89 1500.96 37.83 o 11 1 1 9.63 18.02 16.40 o -11 2 1 1093.06 1122.22 45.08 o -10 2 1 161.98 171.64 16.00 o -9 2 1 663.49 632.04 15.48 o -8 2 1 3970.14 4072.92 70.67 o -7 2 1 4003.87 4088.04 44.71 o -6 2 1 4095.08 4095.86 60.05 o -5 2 1 4648.85 4607.98 71.02 o -4 2 1 10962.90 10444.73 161.42 o -3 2 1 2995.65 3020.06 32.89 o -2 2 1 2930.44 2929.91 22.76 o -1 2 1 1070.52 1079.43 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4170.95 45.46 o -1 8 1 2680.71 2772.32 34.87 o 0 8 1 4229.72 3880.73 43.68 o 1 8 1 256.94 220.36 12.51 o 2 8 1 2436.51 2510.04 30.71 o 3 8 1 1237.96 1175.97 20.73 o 4 8 1 539.71 516.69 15.65 o 5 8 1 2310.61 2339.75 27.44 o 6 8 1 12.33 13.07 10.67 o 7 8 1 1443.04 1440.07 29.64 o 8 8 1 186.19 226.97 17.64 o 9 8 1 3203.33 2951.00 48.88 o 10 8 1 336.88 323.91 26.00 o 11 8 1 1535.55 1367.01 59.11 o -11 9 1 111.47 120.91 47.05 o -10 9 1 178.49 327.85 58.48 o -9 9 1 46.21 77.32 21.40 o -8 9 1 510.45 453.32 23.14 o -7 9 1 504.08 535.80 25.25 o -6 9 1 9.29 1.60 14.30 o -5 9 1 2679.93 2609.89 33.99 o -4 9 1 817.31 857.59 17.46 o -3 9 1 4848.95 5099.63 50.01 o -2 9 1 377.44 506.41 19.09 o -1 9 1 572.85 586.32 19.67 o 0 9 1 324.55 231.62 13.31 o 1 9 1 77.96 62.45 10.74 o 2 9 1 1865.55 2034.33 31.08 o 3 9 1 186.83 208.30 11.60 o 4 9 1 1920.64 2128.21 28.63 o 5 9 1 919.47 899.17 19.25 o 6 9 1 206.92 168.27 12.24 o 7 9 1 278.50 226.37 20.66 o 8 9 1 549.24 523.27 29.51 o 9 9 1 115.87 133.43 29.51 o 10 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16.06 o -4 12 2 1054.56 1042.54 22.37 o -3 12 2 24.35 30.43 15.57 o -2 12 2 2178.60 2276.42 43.22 o -1 12 2 137.43 158.44 20.72 o 0 12 2 5663.02 5619.62 93.15 o 1 12 2 84.04 67.32 19.71 o 2 12 2 8195.88 8361.50 117.64 o 3 12 2 1020.48 1036.32 27.76 o 4 12 2 2390.14 2382.67 38.26 o 5 12 2 587.75 623.87 25.27 o 6 12 2 1996.18 1965.95 30.97 o 7 12 2 1070.52 1031.52 41.21 o 8 12 2 921.34 916.22 40.22 o 9 12 2 1278.39 1331.50 68.20 o -9 13 2 428.04 468.05 42.45 o -8 13 2 1406.14 1467.60 58.06 o -7 13 2 1076.19 1094.67 27.86 o -6 13 2 247.65 227.48 20.82 o -5 13 2 212.52 199.37 17.69 o -4 13 2 448.17 388.41 17.36 o -3 13 2 742.62 625.58 28.55 o -2 13 2 1868.66 2003.10 44.13 o -1 13 2 2775.77 2943.22 88.97 o 0 13 2 943.59 1261.76 71.96 o 1 13 2 2983.37 2912.02 47.84 o 2 13 2 298.82 295.73 20.71 o 3 13 2 2679.50 2637.93 45.13 o 4 13 2 1826.58 1891.71 33.41 o 5 13 2 126.18 142.54 16.76 o 6 13 2 496.16 496.61 22.30 o 7 13 2 487.83 529.52 22.70 o 8 13 2 1561.54 1632.46 57.08 o 9 13 2 25.98 112.57 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