#------------------------------------------------------------------------------ #$Date: 2017-01-17 03:49:32 +0200 (Tue, 17 Jan 2017) $ #$Revision: 190567 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020708.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_2020708 _cell_angle_alpha 74.947 _cell_angle_beta 76.743 _cell_angle_gamma 88.994 _cell_length_a 8.7950 _cell_length_b 10.2543 _cell_length_c 14.0436 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8079 _cod_data_source_file fn3226H3sup4.hkl _cod_data_source_block H3 _shelx_title ' twin4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 123.48 130.52 4.08 o 2 0 0 548.33 577.31 12.04 o 3 0 0 94.17 84.27 2.04 o 4 0 0 348.05 297.57 3.83 o 5 0 0 963.48 1037.96 11.35 o 6 0 0 623.33 623.17 7.97 o 7 0 0 46.32 51.83 1.22 o 8 0 0 532.94 518.87 5.38 o 9 0 0 182.57 174.79 2.23 o 10 0 0 5.26 4.83 0.23 o -10 1 0 86.83 96.41 1.43 o -9 1 0 16.94 16.43 0.41 o -8 1 0 25.64 23.84 0.40 o -7 1 0 137.42 138.03 2.55 o -6 1 0 593.75 608.59 6.82 o -5 1 0 124.89 150.44 1.84 o -4 1 0 1871.32 1859.42 20.09 o -3 1 0 0.81 2.57 0.46 o -2 1 0 777.92 847.55 17.61 o -1 1 0 4.31 6.41 0.43 o 0 1 0 1153.69 1083.14 36.76 o 1 1 0 226.95 221.18 6.82 o 2 1 0 1829.68 1776.65 38.83 o 3 1 0 80.58 80.21 1.61 o 4 1 0 842.19 819.92 10.21 o 5 1 0 47.18 34.24 0.67 o 6 1 0 179.01 170.22 2.43 o 7 1 0 25.74 20.51 0.80 o 8 1 0 317.40 319.54 3.76 o 9 1 0 445.90 467.58 6.85 o 10 1 0 0.49 0.69 0.14 o -10 2 0 189.70 196.59 2.20 o -9 2 0 138.99 134.12 1.65 o -8 2 0 51.42 45.83 0.61 o -7 2 0 153.35 161.47 2.39 o -6 2 0 109.02 111.21 1.70 o -5 2 0 507.58 586.59 6.53 o -4 2 0 3334.17 3423.16 37.14 o -3 2 0 62.79 62.33 1.63 o -2 2 0 8176.53 7765.52 136.82 o -1 2 0 130.37 147.24 3.48 o 0 2 0 2468.77 2281.18 77.41 o 1 2 0 5613.88 5454.72 122.84 o 2 2 0 3108.98 3114.61 57.91 o 3 2 0 93.86 100.28 2.00 o 4 2 0 1071.07 1032.55 11.44 o 5 2 0 724.33 664.23 9.01 o 6 2 0 9.99 9.06 0.52 o 7 2 0 51.06 56.62 1.45 o 8 2 0 122.23 114.84 1.53 o 9 2 0 30.00 28.98 0.67 o 10 2 0 2.49 2.81 0.17 o -10 3 0 2.45 1.55 0.23 o -9 3 0 1.12 1.76 0.19 o -8 3 0 8.34 9.12 0.30 o -7 3 0 56.34 55.12 1.38 o -6 3 0 663.08 669.03 10.41 o -5 3 0 424.35 426.08 5.47 o -4 3 0 5.62 6.18 0.29 o -3 3 0 16.72 22.56 0.46 o -2 3 0 329.18 327.37 5.96 o -1 3 0 393.67 426.19 9.78 o 0 3 0 253.63 229.16 8.06 o 1 3 0 968.69 1038.90 23.47 o 2 3 0 290.82 307.78 5.62 o 3 3 0 42.52 37.38 0.73 o 4 3 0 569.27 599.79 7.71 o 5 3 0 137.56 147.33 2.12 o 6 3 0 115.06 106.51 2.26 o 7 3 0 79.72 73.27 1.75 o 8 3 0 14.17 13.30 0.34 o 9 3 0 82.93 85.21 1.46 o 10 3 0 62.07 59.66 0.89 o -10 4 0 134.09 131.69 1.85 o -9 4 0 323.19 320.27 3.92 o -8 4 0 25.63 24.48 0.46 o -7 4 0 1.16 0.65 0.30 o -6 4 0 133.30 140.66 2.54 o -5 4 0 47.85 47.89 0.91 o -4 4 0 213.83 218.73 2.93 o -3 4 0 47.36 64.16 0.89 o -2 4 0 764.89 809.01 27.89 o -1 4 0 392.86 373.63 8.68 o 0 4 0 31.65 36.72 1.82 o 1 4 0 154.57 170.60 4.05 o 2 4 0 7.86 13.09 0.39 o 3 4 0 4397.48 4065.39 55.71 o 4 4 0 1639.62 1575.67 23.67 o 5 4 0 20.15 19.41 0.51 o 6 4 0 9.57 11.29 0.45 o 7 4 0 148.93 136.43 1.99 o 8 4 0 0.62 0.89 0.20 o 9 4 0 115.70 122.22 1.96 o -9 5 0 76.95 77.62 0.97 o -8 5 0 7.51 6.81 0.26 o -7 5 0 327.56 329.76 3.05 o -6 5 0 0.35 0.42 0.26 o -5 5 0 150.00 170.98 2.99 o -4 5 0 89.80 102.29 1.69 o -3 5 0 3.81 5.11 0.25 o -2 5 0 39.75 44.96 0.69 o -1 5 0 250.63 216.29 2.55 o 0 5 0 390.68 406.83 5.35 o 1 5 0 346.30 336.45 8.52 o 2 5 0 975.81 999.53 13.81 o 3 5 0 1.36 1.26 0.21 o 4 5 0 37.97 34.36 1.00 o 5 5 0 478.34 464.02 8.58 o 6 5 0 571.08 569.65 8.61 o 7 5 0 0.70 2.03 0.17 o 8 5 0 170.75 166.80 3.20 o 9 5 0 38.75 35.60 0.77 o -9 6 0 23.57 22.83 0.36 o -8 6 0 38.67 37.88 0.58 o -7 6 0 340.14 324.35 3.00 o -6 6 0 30.66 28.30 0.54 o -5 6 0 163.52 167.77 2.98 o -4 6 0 149.43 157.42 2.78 o -3 6 0 476.45 486.35 5.94 o -2 6 0 6.65 11.83 0.36 o -1 6 0 2934.28 2976.27 33.02 o 0 6 0 24.65 22.67 0.60 o 1 6 0 556.89 532.18 6.59 o 2 6 0 166.52 151.38 2.71 o 3 6 0 8.05 6.20 0.41 o 4 6 0 1201.81 1278.63 22.79 o 5 6 0 420.52 430.87 6.65 o 6 6 0 138.91 132.61 1.55 o 7 6 0 300.61 310.09 3.78 o 8 6 0 200.92 215.98 4.03 o -8 7 0 2.74 3.52 0.17 o -7 7 0 626.26 640.49 7.62 o -6 7 0 0.47 0.98 0.14 o -5 7 0 395.26 381.62 5.45 o -4 7 0 0.30 0.09 0.17 o -3 7 0 75.96 70.79 1.23 o -2 7 0 653.36 626.87 8.33 o -1 7 0 1.74 0.81 0.23 o 0 7 0 0.22 2.18 0.37 o 1 7 0 283.21 275.82 4.25 o 2 7 0 49.22 43.76 1.20 o 3 7 0 349.47 338.08 6.41 o 4 7 0 30.02 32.88 0.91 o 5 7 0 6.02 6.50 0.29 o 6 7 0 2.34 3.35 0.27 o 7 7 0 4.06 3.60 0.28 o 8 7 0 140.83 149.37 4.31 o -8 8 0 94.84 90.98 1.34 o -7 8 0 254.97 256.08 3.13 o -6 8 0 102.14 94.70 1.30 o -5 8 0 10.73 9.24 0.28 o -4 8 0 3.11 4.20 0.20 o -3 8 0 102.20 106.76 1.56 o -2 8 0 155.37 145.23 3.08 o -1 8 0 341.87 339.19 6.47 o 0 8 0 33.71 34.38 1.10 o 1 8 0 50.86 50.15 1.37 o 2 8 0 46.80 43.97 1.24 o 3 8 0 288.41 300.15 4.25 o 4 8 0 1.79 -0.42 1.22 o 5 8 0 61.63 64.50 1.07 o 6 8 0 510.75 532.24 6.47 o 7 8 0 737.53 748.67 13.92 o -7 9 0 7.79 10.46 0.32 o -6 9 0 78.63 84.68 1.50 o -5 9 0 7.43 7.48 0.27 o -4 9 0 10.91 10.81 0.33 o -3 9 0 7.02 8.55 0.30 o -2 9 0 9.65 10.31 0.34 o -1 9 0 0.10 0.40 0.21 o 0 9 0 89.45 84.40 1.13 o 1 9 0 111.63 105.38 2.61 o 2 9 0 212.94 205.56 7.16 o 3 9 0 143.71 138.64 5.04 o 4 9 0 23.80 23.53 1.53 o 5 9 0 54.88 57.53 0.97 o 6 9 0 30.56 32.81 0.57 o -6 10 0 21.76 18.47 0.43 o -5 10 0 0.57 0.51 0.11 o -4 10 0 59.29 54.05 0.85 o -3 10 0 192.90 190.54 2.65 o -2 10 0 111.82 106.23 1.62 o -1 10 0 147.15 137.19 2.01 o 0 10 0 154.05 125.22 4.51 o 1 10 0 16.38 14.66 1.26 o 2 10 0 330.03 317.89 10.70 o 3 10 0 314.99 309.43 10.39 o 4 10 0 7.66 5.51 0.91 o 5 10 0 144.58 117.94 4.03 o -5 11 0 0.95 0.51 0.09 o -4 11 0 1.32 1.40 0.14 o -3 11 0 18.30 18.43 0.46 o -2 11 0 257.15 273.02 3.62 o -1 11 0 64.07 67.08 1.07 o 0 11 0 3.57 3.20 0.86 o 1 11 0 321.59 312.40 10.40 o 2 11 0 110.30 112.01 3.98 o 3 11 0 18.42 18.31 1.09 o 4 11 0 5.04 6.60 0.65 o -2 12 0 39.71 37.13 0.67 o -1 12 0 79.36 75.90 1.23 o 0 12 0 59.37 55.64 1.33 o 1 12 0 74.68 61.38 2.18 o 0 -12 1 0.14 0.09 0.33 o 1 -12 1 12.87 13.28 0.49 o -3 -11 1 94.40 84.00 2.98 o -2 -11 1 135.08 139.53 4.82 o -1 -11 1 141.92 142.86 4.95 o 0 -11 1 81.71 74.90 2.78 o 1 -11 1 252.65 263.14 3.48 o 2 -11 1 0.07 0.62 0.14 o 3 -11 1 6.83 7.59 0.33 o 4 -11 1 46.21 47.49 0.83 o -5 -10 1 193.15 200.01 3.16 o -4 -10 1 16.66 15.44 0.40 o -3 -10 1 2.36 0.53 1.02 o -2 -10 1 2.10 2.77 1.05 o -1 -10 1 36.01 36.47 1.82 o 0 -10 1 188.54 168.69 5.89 o 1 -10 1 32.59 35.90 0.81 o 2 -10 1 195.57 205.56 3.24 o 3 -10 1 128.45 131.35 2.16 o 4 -10 1 59.23 63.51 0.96 o 5 -10 1 28.56 28.06 0.48 o 6 -10 1 4.85 4.07 0.21 o -6 -9 1 1.01 1.30 0.39 o -5 -9 1 216.63 230.93 3.40 o -4 -9 1 0.06 -1.03 1.03 o -3 -9 1 0.70 1.07 1.17 o -2 -9 1 108.57 109.05 4.11 o -1 -9 1 316.93 287.66 9.78 o 0 -9 1 222.39 207.84 7.21 o 1 -9 1 10.57 11.43 0.34 o 2 -9 1 45.59 43.89 0.76 o 3 -9 1 94.93 84.12 1.07 o 4 -9 1 180.10 181.36 2.17 o 5 -9 1 1.26 1.33 0.13 o 6 -9 1 7.04 7.44 0.26 o 7 -9 1 48.70 51.98 0.78 o -7 -8 1 151.05 159.47 3.15 o -6 -8 1 349.61 367.17 4.39 o -5 -8 1 181.48 186.75 2.42 o -4 -8 1 17.33 18.15 1.51 o -3 -8 1 627.04 615.76 20.33 o -2 -8 1 1276.52 1236.53 18.07 o -1 -8 1 141.02 134.68 2.89 o 0 -8 1 80.52 72.01 1.80 o 1 -8 1 159.85 170.03 3.53 o 2 -8 1 7.20 8.41 0.59 o 3 -8 1 475.31 499.32 7.30 o 4 -8 1 56.87 58.45 0.68 o 5 -8 1 1.01 0.96 0.13 o 6 -8 1 166.27 170.37 2.37 o 7 -8 1 166.43 170.45 2.13 o 8 -8 1 31.39 28.00 0.43 o -8 -7 1 103.95 118.90 3.43 o -7 -7 1 2.06 1.74 0.20 o -6 -7 1 66.13 77.77 1.17 o -5 -7 1 39.20 40.12 0.63 o -4 -7 1 1.24 1.93 0.30 o -3 -7 1 908.23 874.06 15.78 o -2 -7 1 150.46 157.82 3.25 o -1 -7 1 71.51 66.69 1.29 o 0 -7 1 151.40 171.14 3.48 o 1 -7 1 0.62 2.05 0.24 o 2 -7 1 438.24 471.67 6.86 o 3 -7 1 483.49 464.69 6.28 o 4 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1 28.04 28.72 0.83 o 6 -5 1 10.16 12.93 0.60 o 7 -5 1 384.40 388.02 3.55 o 8 -5 1 0.66 0.68 0.14 o 9 -5 1 17.85 16.53 0.33 o -9 -4 1 17.13 20.06 0.46 o -8 -4 1 20.53 20.10 0.55 o -7 -4 1 0.01 0.33 0.17 o -6 -4 1 64.19 60.97 1.52 o -5 -4 1 4.62 6.78 0.45 o -4 -4 1 155.41 143.39 2.49 o -3 -4 1 2571.00 2451.47 33.50 o -2 -4 1 176.67 180.74 2.70 o -1 -4 1 235.11 232.13 5.95 o 0 -4 1 87.22 100.51 2.56 o 1 -4 1 453.35 404.97 5.69 o 2 -4 1 141.13 135.87 1.65 o 3 -4 1 265.51 228.56 2.67 o 4 -4 1 63.79 73.34 1.42 o 5 -4 1 80.68 73.65 1.31 o 6 -4 1 67.77 75.61 1.56 o 7 -4 1 127.85 129.21 1.92 o 8 -4 1 15.30 13.72 0.31 o 9 -4 1 13.73 13.85 0.38 o 10 -4 1 122.63 122.03 1.55 o -9 -3 1 208.80 212.80 3.24 o -8 -3 1 130.65 130.54 1.89 o -7 -3 1 631.34 607.51 5.91 o -6 -3 1 33.99 33.22 1.00 o -5 -3 1 0.27 0.96 0.17 o -4 -3 1 69.75 69.09 1.10 o -3 -3 1 250.56 295.11 4.23 o -2 -3 1 2.20 2.24 0.33 o -1 -3 1 1540.53 1599.91 34.69 o 0 -3 1 729.87 731.67 24.88 o 1 -3 1 1793.59 1716.66 30.35 o 2 -3 1 53.82 44.04 1.00 o 3 -3 1 332.42 328.29 3.89 o 4 -3 1 18.39 26.00 0.54 o 5 -3 1 47.51 42.19 0.79 o 6 -3 1 199.63 210.12 3.54 o 7 -3 1 151.01 149.62 2.67 o 8 -3 1 139.51 141.62 1.70 o 9 -3 1 1.09 1.24 0.19 o 10 -3 1 6.16 6.73 0.24 o -10 -2 1 0.31 1.07 0.13 o -9 -2 1 0.03 0.18 0.16 o -8 -2 1 129.22 131.93 1.72 o -7 -2 1 400.84 396.60 7.27 o -6 -2 1 74.48 77.88 1.78 o -5 -2 1 51.01 51.73 1.09 o -4 -2 1 216.53 215.73 2.69 o -3 -2 1 0.35 1.76 0.21 o -2 -2 1 36.12 42.72 0.95 o -1 -2 1 1089.13 1093.91 23.73 o 0 -2 1 1527.72 1555.79 52.59 o 1 -2 1 3404.39 3120.92 105.11 o 2 -2 1 9484.70 8816.77 157.43 o 3 -2 1 0.25 0.66 0.21 o 4 -2 1 23.79 37.13 0.66 o 5 -2 1 0.73 3.51 0.21 o 6 -2 1 5.53 4.30 0.31 o 7 -2 1 6.39 8.80 0.40 o 8 -2 1 155.24 148.44 1.54 o 9 -2 1 41.13 41.59 0.62 o 10 -2 1 175.58 167.70 1.92 o -10 -1 1 38.21 36.93 0.64 o -9 -1 1 252.26 269.31 3.65 o -8 -1 1 63.38 62.82 0.96 o -7 -1 1 94.23 102.50 2.26 o -6 -1 1 0.50 0.56 0.26 o -5 -1 1 24.13 23.14 0.58 o -4 -1 1 1744.99 1738.45 19.83 o -3 -1 1 1149.29 1170.09 24.34 o -2 -1 1 8.65 4.12 0.25 o -1 -1 1 11307.09 9981.13 343.24 o 0 -1 1 169.41 170.70 5.89 o 1 -1 1 3697.42 3535.98 79.73 o 2 -1 1 3172.41 3179.64 56.45 o 3 -1 1 612.27 645.79 13.56 o 4 -1 1 43.65 43.20 2.12 o 5 -1 1 158.22 174.95 2.09 o 6 -1 1 513.00 504.04 5.69 o 7 -1 1 0.24 0.79 0.25 o 8 -1 1 0.18 0.19 0.13 o 9 -1 1 120.15 115.50 1.35 o 10 -1 1 324.74 327.58 3.31 o -10 0 1 2.43 3.00 0.20 o -9 0 1 64.48 63.81 0.99 o -8 0 1 243.54 241.72 2.68 o -7 0 1 74.35 66.97 1.64 o -6 0 1 167.01 173.69 3.04 o -5 0 1 138.48 162.31 1.97 o -4 0 1 117.57 131.93 1.59 o -3 0 1 1977.40 2091.39 43.34 o -2 0 1 3025.77 2928.91 51.86 o -1 0 1 125.77 137.43 4.73 o 0 0 1 7458.23 6081.15 212.26 o 1 0 1 122.76 112.67 2.04 o 2 0 1 7604.25 7339.49 129.88 o 3 0 1 403.39 422.57 8.97 o 4 0 1 267.96 302.07 10.71 o 5 0 1 360.90 362.34 4.69 o 6 0 1 1987.10 1947.07 24.11 o 7 0 1 28.94 33.07 0.91 o 8 0 1 27.31 30.72 0.48 o 9 0 1 0.09 0.47 0.14 o 10 0 1 0.02 0.14 0.11 o -10 1 1 3.10 1.91 0.16 o -9 1 1 1.50 2.38 0.21 o -8 1 1 61.39 53.63 0.77 o -7 1 1 76.53 70.97 1.52 o -6 1 1 162.12 200.13 2.83 o -5 1 1 452.45 468.78 5.27 o -4 1 1 311.22 274.78 3.13 o -3 1 1 939.12 1078.54 22.48 o -2 1 1 32.16 31.67 0.91 o -1 1 1 2.79 2.23 0.52 o 0 1 1 4468.75 4379.90 98.91 o 1 1 1 386.36 384.06 8.00 o 2 1 1 1550.80 1470.64 26.15 o 3 1 1 657.25 678.21 14.79 o 4 1 1 1306.64 1339.40 45.73 o 5 1 1 8.90 13.42 0.39 o 6 1 1 411.42 394.62 5.16 o 7 1 1 128.21 120.60 2.27 o 8 1 1 44.90 43.25 0.68 o 9 1 1 320.30 296.74 3.95 o 10 1 1 68.48 73.09 1.13 o -10 2 1 25.50 27.72 0.48 o -9 2 1 98.28 108.73 1.37 o -8 2 1 323.98 316.74 3.05 o -7 2 1 22.20 17.19 0.58 o -6 2 1 24.80 26.59 0.63 o -5 2 1 145.45 130.47 1.65 o -4 2 1 992.59 1048.92 11.43 o -3 2 1 190.58 203.62 4.56 o -2 2 1 182.61 185.61 3.43 o -1 2 1 7984.94 7984.27 164.94 o 0 2 1 12.98 14.35 0.56 o 1 2 1 4.28 5.54 0.34 o 2 2 1 689.16 656.72 20.11 o 3 2 1 3318.54 3383.79 59.98 o 4 2 1 3011.46 3019.48 33.30 o 5 2 1 184.24 152.83 2.14 o 6 2 1 281.93 270.95 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0.22 o 5 2 16 1.10 1.66 0.18 o 6 2 16 56.03 63.42 2.15 o -1 3 16 33.90 36.09 0.67 o 0 3 16 0.35 0.64 0.13 o 1 3 16 55.47 59.24 0.96 o 2 3 16 50.31 47.50 0.80 o 3 3 16 39.94 41.33 0.71 o 4 3 16 380.11 384.30 6.53 o 5 3 16 340.04 345.28 5.83 o 6 3 16 26.21 27.95 0.73 o -1 4 16 1.48 0.98 1.36 o 0 4 16 445.06 422.75 4.77 o 1 4 16 637.31 667.56 7.96 o 2 4 16 196.38 201.02 2.52 o 3 4 16 73.65 73.17 1.23 o 4 4 16 141.80 144.03 2.20 o 5 4 16 1.62 2.32 0.17 o 6 4 16 111.43 102.48 1.71 o -1 5 16 0.82 0.00 1.38 o 0 5 16 429.32 401.75 4.84 o 1 5 16 288.55 258.39 2.99 o 2 5 16 31.07 24.79 0.43 o 3 5 16 34.39 30.99 0.62 o 4 5 16 52.00 49.89 0.87 o 5 5 16 136.65 133.14 1.98 o -1 6 16 171.83 177.77 4.85 o 0 6 16 17.70 19.85 1.77 o 1 6 16 3.73 4.16 0.25 o 2 6 16 2.06 2.57 0.19 o 3 6 16 109.67 117.44 1.81 o 4 6 16 255.53 256.43 4.32 o 5 6 16 241.95 229.22 3.86 o 0 7 16 309.60 273.73 4.00 o 1 7 16 26.59 21.32 1.61 o 2 7 16 9.75 10.54 0.33 o 3 7 16 92.20 85.58 1.33 o 4 7 16 26.61 25.30 0.52 o 2 1 17 15.87 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