#------------------------------------------------------------------------------ #$Date: 2018-01-20 08:15:52 +0200 (Sat, 20 Jan 2018) $ #$Revision: 205433 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/87/1548726.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_1548726 _cell_angle_alpha 90.000 _cell_angle_beta 106.538 _cell_angle_gamma 90.000 _cell_length_a 11.1723 _cell_length_b 8.5321 _cell_length_c 16.2869 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file bx4010Isup2.hkl _cod_data_source_block I _shelx_title ' mo_T17_49_moha26T_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.79 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 197.20 209.06 1.78 o 6 0 0 47.41 89.03 1.52 o 8 0 0 8.89 20.56 0.80 o 10 0 0 188.31 179.57 1.96 o 12 0 0 287.83 303.19 4.99 o 1 1 0 393.88 364.89 2.25 o 2 1 0 56.14 63.54 0.44 o 3 1 0 8214.48 8162.23 120.64 o 4 1 0 1316.51 1252.08 8.42 o 5 1 0 381.91 408.01 2.69 o 6 1 0 2.65 4.80 0.18 o 7 1 0 12.27 11.68 0.24 o 8 1 0 199.25 214.23 1.50 o 9 1 0 4.12 3.76 0.24 o 10 1 0 278.04 264.93 2.06 o 11 1 0 365.75 364.94 2.89 o 12 1 0 21.08 19.41 0.67 o 13 1 0 9.58 9.44 0.72 o 0 2 0 6484.56 6740.73 144.46 o 1 2 0 1629.69 1503.36 16.52 o 2 2 0 2373.14 2255.68 29.52 o 3 2 0 904.03 916.94 5.40 o 4 2 0 1169.30 1251.39 7.82 o 5 2 0 1614.97 1587.23 10.15 o 6 2 0 12.13 6.80 0.21 o 7 2 0 16.35 18.67 0.38 o 8 2 0 231.51 239.14 1.84 o 9 2 0 12.33 11.43 0.37 o 10 2 0 136.17 144.63 1.35 o 11 2 0 39.08 40.80 0.86 o 12 2 0 19.57 19.26 0.71 o 13 2 0 28.10 30.56 1.05 o 1 3 0 6029.88 6015.77 108.40 o 2 3 0 2699.60 2586.15 20.93 o 3 3 0 508.93 444.27 2.81 o 4 3 0 154.99 161.49 1.10 o 5 3 0 652.12 650.34 4.00 o 6 3 0 61.16 56.12 0.58 o 7 3 0 84.73 91.79 0.85 o 8 3 0 0.87 0.38 0.20 o 9 3 0 14.84 33.09 1.22 o 10 3 0 15.02 13.02 0.48 o 11 3 0 0.01 -0.14 0.41 o 12 3 0 3.48 4.62 0.59 o 0 4 0 39.34 19.41 0.44 o 1 4 0 256.55 269.72 1.68 o 2 4 0 530.37 439.49 2.71 o 3 4 0 14.97 14.44 0.28 o 4 4 0 5.80 4.52 0.20 o 5 4 0 19.84 23.33 0.37 o 6 4 0 9.18 10.53 0.28 o 7 4 0 40.02 34.02 0.51 o 8 4 0 138.49 132.94 1.18 o 9 4 0 49.37 49.81 0.71 o 10 4 0 3.44 2.52 0.39 o 11 4 0 1.45 1.42 0.69 o 12 4 0 1.18 2.70 0.60 o 1 5 0 15.73 16.43 0.34 o 2 5 0 1.13 -0.11 0.14 o 3 5 0 175.84 173.03 1.23 o 4 5 0 6.39 7.31 0.26 o 5 5 0 38.59 43.93 0.53 o 6 5 0 80.45 71.82 0.70 o 7 5 0 107.44 104.61 1.02 o 8 5 0 44.28 41.59 0.73 o 9 5 0 10.81 13.78 0.42 o 10 5 0 11.10 11.23 0.42 o 11 5 0 0.55 0.20 0.63 o 0 6 0 37.32 42.16 0.89 o 1 6 0 594.94 657.58 3.83 o 2 6 0 1011.86 982.41 5.80 o 3 6 0 1858.30 1810.21 10.72 o 4 6 0 425.97 413.99 2.73 o 5 6 0 102.56 97.87 0.89 o 6 6 0 3.01 6.11 0.35 o 7 6 0 19.73 16.69 0.51 o 8 6 0 79.84 76.15 0.97 o 9 6 0 25.12 24.87 0.71 o 10 6 0 60.92 61.09 1.17 o 11 6 0 0.49 0.84 0.79 o 1 7 0 100.16 95.91 0.86 o 2 7 0 75.47 71.22 0.75 o 3 7 0 234.26 230.38 1.68 o 4 7 0 19.76 22.66 0.55 o 5 7 0 22.92 23.56 0.63 o 6 7 0 4.40 3.24 0.48 o 7 7 0 22.27 25.78 0.71 o 8 7 0 66.93 64.79 1.11 o 9 7 0 44.13 37.01 1.10 o 10 7 0 55.06 59.53 1.23 o 0 8 0 3764.90 3732.75 44.70 o 1 8 0 8.67 13.57 0.49 o 2 8 0 552.21 558.09 4.06 o 3 8 0 49.36 47.85 0.94 o 4 8 0 4.55 5.17 0.49 o 5 8 0 17.39 18.09 0.64 o 6 8 0 79.02 79.08 1.19 o 7 8 0 0.56 0.94 0.50 o 8 8 0 0.19 1.45 0.65 o 1 9 0 3.25 5.03 0.46 o 2 9 0 2.69 2.09 0.53 o 3 9 0 118.44 127.97 1.57 o 4 9 0 52.08 48.43 1.12 o 5 9 0 4.61 6.62 0.68 o 6 9 0 7.10 11.08 0.78 o 7 9 0 4.67 4.22 0.91 o 0 10 0 67.09 66.34 1.88 o 1 10 0 2.48 1.21 0.62 o 2 10 0 4.10 4.32 0.69 o 3 10 0 42.23 37.38 1.11 o 4 10 0 84.60 86.49 1.80 o -13 0 1 1.06 0.25 0.84 o -11 0 1 83.01 75.48 1.73 o -9 0 1 1875.59 1890.60 20.47 o -7 0 1 213.20 243.71 2.15 o -5 0 1 824.05 746.96 6.13 o -3 0 1 150.19 134.88 1.31 o 1 0 1 442.65 393.91 6.67 o 3 0 1 13483.59 13572.36 281.12 o 5 0 1 2092.28 2069.90 24.73 o 7 0 1 0.24 0.16 0.18 o 9 0 1 0.54 0.50 0.25 o 11 0 1 76.20 62.00 1.19 o 13 0 1 1.04 1.76 0.71 o -13 1 1 22.36 24.53 1.10 o -12 1 1 45.01 41.87 0.84 o -11 1 1 16.06 19.67 0.56 o -10 1 1 18.11 25.51 0.53 o -9 1 1 245.43 255.39 1.92 o -8 1 1 444.26 467.46 3.51 o -7 1 1 447.39 460.91 3.27 o -6 1 1 49.38 54.16 0.53 o -5 1 1 178.12 176.25 1.26 o -4 1 1 156.44 177.65 1.27 o -3 1 1 1756.85 1664.28 17.17 o -2 1 1 2793.94 2686.21 40.97 o -1 1 1 7338.33 7157.57 180.24 o 0 1 1 28.16 30.15 0.23 o 1 1 1 13340.46 14210.02 240.84 o 2 1 1 24896.18 28325.00 827.65 o 3 1 1 4284.10 4295.19 65.22 o 4 1 1 452.44 513.80 3.01 o 5 1 1 20.24 26.63 0.29 o 6 1 1 25.52 24.33 0.30 o 7 1 1 28.88 31.32 0.39 o 8 1 1 70.78 78.24 0.64 o 9 1 1 209.27 211.50 1.58 o 10 1 1 1.67 1.46 0.28 o 11 1 1 108.05 109.53 1.26 o 12 1 1 2.93 3.87 0.50 o 13 1 1 60.75 54.74 1.33 o -13 2 1 2.69 1.48 0.62 o -12 2 1 1.38 2.44 0.42 o -11 2 1 9.47 10.33 0.47 o -10 2 1 0.02 -0.07 0.30 o -9 2 1 41.96 42.42 0.62 o -8 2 1 109.18 112.37 1.02 o -7 2 1 240.93 285.55 2.13 o -6 2 1 41.63 61.73 0.63 o -5 2 1 57.60 55.53 0.49 o -4 2 1 1061.60 981.77 6.30 o -3 2 1 474.32 479.51 2.71 o -2 2 1 29.44 29.88 0.25 o -1 2 1 2334.95 2070.65 34.81 o 0 2 1 195.10 154.75 0.96 o 1 2 1 1736.67 1527.85 11.52 o 2 2 1 12504.50 13247.74 196.67 o 3 2 1 557.74 546.65 3.65 o 4 2 1 27.87 45.84 0.45 o 5 2 1 1280.04 1264.19 8.31 o 6 2 1 754.93 771.19 4.92 o 7 2 1 63.70 82.14 0.70 o 8 2 1 13.44 12.84 0.31 o 9 2 1 6.10 6.58 0.29 o 10 2 1 45.04 43.05 0.75 o 11 2 1 5.11 5.93 0.45 o 12 2 1 1.80 1.09 0.47 o -13 3 1 0.48 0.58 0.63 o -12 3 1 11.78 13.09 0.61 o -11 3 1 4.66 3.96 0.40 o -10 3 1 54.28 56.15 0.85 o -9 3 1 186.11 184.62 1.56 o -8 3 1 2.06 0.68 0.29 o -7 3 1 106.44 88.36 0.81 o -6 3 1 10.82 7.19 0.21 o -5 3 1 114.06 146.51 1.06 o -4 3 1 8.52 7.65 0.24 o -3 3 1 204.73 208.60 1.42 o -2 3 1 956.01 922.22 5.45 o -1 3 1 870.49 833.78 4.58 o 0 3 1 1532.46 1417.30 7.99 o 1 3 1 133.86 116.48 0.77 o 2 3 1 1.33 1.26 0.14 o 3 3 1 24.00 39.36 0.39 o 4 3 1 118.58 162.32 1.13 o 5 3 1 1206.51 1266.17 8.16 o 6 3 1 772.08 802.37 5.26 o 7 3 1 590.44 585.23 3.90 o 8 3 1 147.16 153.26 1.27 o 9 3 1 14.79 13.77 0.43 o 10 3 1 58.82 63.95 1.03 o 11 3 1 0.90 -0.14 0.51 o 12 3 1 0.44 -0.44 0.60 o -12 4 1 1.71 3.39 0.59 o -11 4 1 3.85 4.68 0.53 o -10 4 1 40.33 41.92 0.87 o -9 4 1 33.26 35.17 0.74 o -8 4 1 367.73 360.54 2.76 o -7 4 1 8.58 6.58 0.25 o -6 4 1 88.72 81.86 0.74 o -5 4 1 3.19 2.61 0.19 o -4 4 1 86.14 107.08 0.80 o -3 4 1 73.63 93.84 0.71 o -2 4 1 1.86 6.27 0.24 o -1 4 1 26.90 30.59 0.34 o 0 4 1 648.73 597.99 3.48 o 1 4 1 1.06 -0.14 0.14 o 2 4 1 1430.88 1440.54 8.66 o 3 4 1 1.08 0.23 0.15 o 4 4 1 176.55 189.48 1.32 o 5 4 1 29.60 24.92 0.41 o 6 4 1 16.57 13.86 0.36 o 7 4 1 125.58 130.11 1.07 o 8 4 1 170.59 177.22 1.43 o 9 4 1 21.79 22.83 0.65 o 10 4 1 7.53 5.03 0.38 o 11 4 1 1.16 0.74 0.47 o 12 4 1 15.14 17.92 1.09 o -12 5 1 2.75 4.27 0.71 o -11 5 1 6.13 5.55 0.62 o -10 5 1 2.71 2.51 0.40 o -9 5 1 22.29 21.80 0.70 o 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20.32 22.62 0.56 o 8 6 1 17.27 17.86 0.53 o 9 6 1 23.27 22.18 0.75 o 10 6 1 2.51 3.22 0.44 o -10 7 1 0.16 0.80 0.48 o -9 7 1 204.55 196.66 2.16 o -8 7 1 42.82 40.08 0.96 o -7 7 1 133.87 140.62 1.45 o -6 7 1 0.42 0.40 0.34 o -5 7 1 23.16 21.29 0.56 o -4 7 1 43.11 41.80 0.73 o -3 7 1 122.02 117.24 1.06 o -2 7 1 88.16 80.58 0.77 o -1 7 1 884.27 890.13 5.04 o 0 7 1 2.81 4.64 0.31 o 1 7 1 1122.98 1144.46 6.64 o 2 7 1 1390.55 1411.19 8.82 o 3 7 1 143.96 153.29 1.31 o 4 7 1 58.64 53.41 0.79 o 5 7 1 31.94 31.47 0.71 o 6 7 1 90.08 98.36 1.23 o 7 7 1 1.90 2.37 0.38 o 8 7 1 7.23 5.49 0.47 o 9 7 1 19.21 18.92 0.69 o -9 8 1 175.03 189.76 3.56 o -8 8 1 3.77 6.47 0.66 o -7 8 1 8.08 10.60 0.82 o -6 8 1 31.92 30.02 0.87 o -5 8 1 5.47 4.63 0.55 o -4 8 1 56.45 49.23 0.94 o -3 8 1 3.33 4.39 0.46 o -2 8 1 82.00 87.32 1.01 o -1 8 1 468.05 474.31 3.18 o 0 8 1 131.33 133.72 1.58 o 1 8 1 0.86 1.33 0.45 o 2 8 1 43.50 44.64 0.90 o 3 8 1 474.20 482.09 3.68 o 4 8 1 4.34 1.81 0.46 o 5 8 1 0.20 0.36 0.48 o 6 8 1 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0.74 o -13 1 2 1.98 2.76 0.71 o -12 1 2 0.06 -0.54 0.54 o -11 1 2 0.31 0.33 0.32 o -10 1 2 4.48 5.40 0.27 o -9 1 2 58.64 40.92 0.55 o -8 1 2 43.24 57.84 0.62 o -7 1 2 23.06 42.86 0.55 o -6 1 2 368.01 387.83 2.95 o -5 1 2 1024.39 957.25 6.32 o -4 1 2 491.43 486.39 3.18 o -3 1 2 451.47 409.57 2.48 o -2 1 2 813.91 711.83 4.66 o -1 1 2 1047.05 998.74 10.30 o 0 1 2 570.62 502.51 3.15 o 1 1 2 208.24 225.56 1.61 o 2 1 2 427.87 451.00 2.99 o 3 1 2 490.48 483.15 3.06 o 4 1 2 144.06 165.18 1.10 o 5 1 2 2303.17 2189.99 15.99 o 6 1 2 74.60 74.16 0.60 o 7 1 2 11.45 9.03 0.24 o 8 1 2 59.81 52.47 0.55 o 9 1 2 30.73 29.21 0.42 o 10 1 2 30.43 29.24 0.52 o 11 1 2 1.14 0.75 0.30 o 12 1 2 0.68 -0.04 0.43 o -13 2 2 11.69 10.06 0.75 o -12 2 2 11.66 12.54 0.52 o -11 2 2 1.30 -0.03 0.34 o -10 2 2 105.36 115.99 1.12 o -9 2 2 0.01 -0.16 0.23 o -8 2 2 53.41 75.26 0.77 o -7 2 2 1040.65 1118.46 8.08 o -6 2 2 3281.02 3230.28 22.86 o -5 2 2 12.41 11.96 0.27 o -4 2 2 791.30 721.34 4.28 o -3 2 2 4.19 13.88 0.19 o -2 2 2 90.80 77.30 0.53 o -1 2 2 1244.21 1068.78 6.40 o 0 2 2 443.35 381.61 2.49 o 1 2 2 816.90 701.98 4.42 o 2 2 2 64.83 65.43 0.54 o 3 2 2 165.88 204.12 1.41 o 4 2 2 998.27 1076.15 6.47 o 5 2 2 3628.33 3654.42 32.64 o 6 2 2 963.87 958.24 6.08 o 7 2 2 16.13 13.29 0.31 o 8 2 2 19.62 15.49 0.35 o 9 2 2 39.70 43.49 0.61 o 10 2 2 31.29 34.43 0.65 o 11 2 2 163.82 168.67 1.72 o 12 2 2 16.55 14.40 0.77 o -13 3 2 8.11 6.77 0.60 o -12 3 2 1.90 0.89 0.45 o -11 3 2 1.62 0.85 0.36 o -10 3 2 29.45 23.92 0.67 o -9 3 2 0.85 0.09 0.28 o -8 3 2 9.55 10.68 0.35 o -7 3 2 55.33 70.44 0.69 o -6 3 2 9.48 7.44 0.21 o -5 3 2 85.27 101.56 0.74 o -4 3 2 1005.27 1036.89 6.24 o -3 3 2 2573.11 2540.83 19.84 o -2 3 2 326.94 356.82 2.14 o -1 3 2 2491.73 2356.73 27.07 o 0 3 2 31.91 39.32 0.36 o 1 3 2 310.62 379.28 2.37 o 2 3 2 14.15 15.42 0.26 o 3 3 2 291.88 327.22 2.12 o 4 3 2 1013.74 1100.10 6.95 o 5 3 2 343.78 342.82 2.36 o 6 3 2 52.31 54.24 0.58 o 7 3 2 167.94 169.21 1.31 o 8 3 2 502.35 513.77 3.49 o 9 3 2 221.62 223.60 1.74 o 10 3 2 0.79 0.57 0.36 o 11 3 2 40.17 39.33 1.18 o 12 3 2 28.53 25.94 1.56 o -12 4 2 0.30 0.73 0.52 o -11 4 2 5.61 7.18 0.49 o -10 4 2 32.29 36.20 0.83 o -9 4 2 24.14 24.90 0.62 o -8 4 2 2.22 4.32 0.36 o -7 4 2 128.94 116.17 0.93 o -6 4 2 40.63 48.53 0.49 o -5 4 2 419.48 454.02 2.70 o -4 4 2 161.49 173.04 1.16 o -3 4 2 1371.01 1394.75 8.22 o -2 4 2 99.42 125.59 0.86 o -1 4 2 297.54 276.87 1.83 o 0 4 2 41.21 63.55 0.54 o 1 4 2 411.98 397.73 2.57 o 2 4 2 13.67 14.25 0.31 o 3 4 2 62.42 53.36 0.56 o 4 4 2 10.61 14.93 0.32 o 5 4 2 232.84 208.86 1.60 o 6 4 2 38.18 43.26 0.56 o 7 4 2 2111.85 2123.66 13.98 o 8 4 2 7.31 5.56 0.36 o 9 4 2 1229.79 1226.26 8.96 o 10 4 2 10.22 10.30 0.67 o 11 4 2 0.91 1.36 0.65 o -12 5 2 17.91 20.25 0.88 o -11 5 2 23.79 24.31 0.85 o -10 5 2 4.71 4.20 0.44 o -9 5 2 1.79 1.01 0.27 o -8 5 2 198.37 209.25 1.67 o -7 5 2 71.05 65.39 0.72 o -6 5 2 88.69 83.12 0.79 o -5 5 2 0.11 0.01 0.21 o -4 5 2 91.60 101.68 1.04 o -3 5 2 215.21 220.64 1.48 o -2 5 2 5.90 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