#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:39:43 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/04/1550481.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_1550481 _cell_angle_alpha 90.000 _cell_angle_beta 90.551 _cell_angle_gamma 90.000 _cell_length_a 16.2521 _cell_length_b 5.3787 _cell_length_c 27.1089 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8280 _cod_data_source_file hb4278Isup2.hkl _cod_data_source_block I _shelx_title ' mo_sb17b_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.40 _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 2 0 0 960.96 1047.12 33.94 o 4 0 0 15347.02 15645.90 225.25 o 6 0 0 6222.07 6458.12 102.50 o 8 0 0 63.69 75.00 17.10 o 10 0 0 812.16 833.29 54.45 o 12 0 0 17.45 96.61 29.08 o 14 0 0 166.44 176.30 42.73 o 16 0 0 2.42 56.87 43.92 o 18 0 0 311.71 348.44 76.78 o 1 1 0 1052.03 1104.51 15.63 o 2 1 0 65.17 76.70 7.10 o 3 1 0 5260.46 6317.90 60.26 o 4 1 0 8081.36 7869.72 77.53 o 5 1 0 638.13 749.82 16.53 o 6 1 0 1886.68 1967.53 29.18 o 7 1 0 473.84 630.74 17.60 o 8 1 0 327.35 303.99 16.89 o 9 1 0 138.85 323.01 27.32 o 10 1 0 4004.30 3951.77 74.31 o 11 1 0 31.66 36.48 22.09 o 12 1 0 5.42 -4.00 23.57 o 13 1 0 10.07 7.39 24.64 o 14 1 0 883.39 883.51 45.28 o 15 1 0 89.42 61.82 28.33 o 16 1 0 205.49 177.72 32.68 o 17 1 0 29.79 -0.69 31.60 o 18 1 0 0.30 26.10 42.84 o 19 1 0 0.42 -31.98 40.88 o 0 2 0 22260.54 24243.55 351.51 o 1 2 0 118.52 67.91 10.90 o 2 2 0 1446.76 1556.29 26.28 o 3 2 0 50.47 54.27 11.26 o 4 2 0 4987.84 5104.60 59.30 o 5 2 0 3296.03 3609.40 46.13 o 6 2 0 3879.96 4191.84 55.08 o 7 2 0 396.11 404.42 19.80 o 8 2 0 54.93 34.30 13.07 o 9 2 0 3.13 -15.73 15.73 o 10 2 0 420.40 431.76 27.03 o 11 2 0 1.34 5.39 20.67 o 12 2 0 597.63 649.22 46.78 o 13 2 0 259.32 271.03 32.50 o 14 2 0 51.20 70.70 30.78 o 15 2 0 23.82 29.77 31.71 o 16 2 0 32.41 43.42 39.22 o 17 2 0 118.26 102.30 39.59 o 18 2 0 46.79 38.78 40.89 o 1 3 0 182.32 186.42 16.63 o 2 3 0 2923.67 2903.95 47.28 o 3 3 0 461.80 602.86 33.29 o 4 3 0 1455.15 1499.73 52.68 o 5 3 0 784.53 827.24 38.00 o 6 3 0 83.90 75.92 19.15 o 7 3 0 22.67 14.18 18.75 o 8 3 0 1565.75 1666.95 46.91 o 9 3 0 705.58 757.82 35.19 o 10 3 0 522.70 479.29 32.15 o 11 3 0 53.63 40.04 24.63 o 12 3 0 4.71 46.55 26.93 o 13 3 0 9.74 -8.72 27.34 o 14 3 0 178.29 141.30 39.96 o 15 3 0 8.98 7.24 38.28 o 16 3 0 177.25 158.29 59.01 o 17 3 0 0.22 45.50 44.43 o 0 4 0 1284.66 1398.34 71.45 o 1 4 0 795.55 912.94 41.24 o 2 4 0 767.65 838.99 40.46 o 3 4 0 101.08 144.66 26.36 o 4 4 0 1004.80 1048.08 71.78 o 5 4 0 160.94 179.12 28.21 o 6 4 0 1114.66 1178.58 47.92 o 7 4 0 11.04 60.35 26.66 o 8 4 0 152.82 174.33 27.84 o 9 4 0 149.27 159.89 29.19 o 10 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80.17 o 1 0 1 10291.25 9802.83 178.57 o 3 0 1 2798.91 2807.08 51.57 o 5 0 1 12142.02 11707.73 223.68 o 7 0 1 12280.53 12025.00 165.94 o 9 0 1 1093.28 1201.65 44.15 o 11 0 1 1180.05 1071.07 99.50 o 13 0 1 3380.83 3385.56 103.81 o 15 0 1 0.45 -37.20 37.20 o 17 0 1 279.56 307.98 61.55 o 19 0 1 14.84 178.60 68.68 o -19 1 1 25.00 53.45 40.87 o -18 1 1 0.41 -35.41 35.41 o -17 1 1 18.96 11.09 34.20 o -16 1 1 64.85 87.79 33.77 o -15 1 1 130.73 148.58 31.91 o -14 1 1 275.06 272.97 35.47 o -13 1 1 300.72 312.76 29.74 o -12 1 1 601.74 629.15 31.67 o -11 1 1 221.69 222.01 22.10 o -10 1 1 231.56 449.49 38.44 o -9 1 1 773.27 899.10 28.65 o -8 1 1 693.48 719.53 20.95 o -7 1 1 6077.23 6459.70 68.09 o -6 1 1 38.56 81.69 9.47 o -5 1 1 142.06 167.74 9.63 o -4 1 1 359.78 475.97 16.13 o -3 1 1 15666.48 16349.05 135.76 o -2 1 1 313.08 427.33 10.50 o -1 1 1 1225.55 1169.88 21.30 o 0 1 1 6.78 -1.92 6.31 o 1 1 1 4666.62 4672.51 43.44 o 2 1 1 22770.32 23830.59 228.50 o 3 1 1 26875.11 27160.66 249.28 o 4 1 1 2962.82 2890.44 32.06 o 5 1 1 505.39 591.21 22.87 o 6 1 1 443.13 470.27 18.31 o 7 1 1 3858.51 3773.69 44.95 o 8 1 1 1269.20 1374.74 28.10 o 9 1 1 3064.39 3146.84 56.21 o 10 1 1 13.69 120.39 28.04 o 11 1 1 6.12 13.75 20.53 o 12 1 1 305.49 314.11 29.07 o 13 1 1 420.22 410.33 30.61 o 14 1 1 2.32 24.53 25.72 o 15 1 1 174.89 181.55 30.96 o 16 1 1 38.80 18.32 29.46 o 17 1 1 11.35 2.24 31.85 o 18 1 1 9.46 50.15 37.83 o 19 1 1 18.06 51.32 43.86 o -18 2 1 2.84 -3.58 39.44 o -17 2 1 90.86 46.61 48.09 o -16 2 1 0.31 11.68 37.68 o -15 2 1 86.82 49.99 32.17 o -14 2 1 0.89 9.00 28.28 o -13 2 1 630.51 625.02 54.74 o -12 2 1 4.09 -7.07 24.32 o -11 2 1 2586.51 2386.19 65.78 o -10 2 1 37.17 74.67 19.34 o -9 2 1 6.65 6.75 15.30 o -8 2 1 1079.92 1049.92 30.75 o -7 2 1 6503.57 6341.17 85.57 o -6 2 1 2448.19 2647.97 42.94 o -5 2 1 592.83 655.27 19.07 o -4 2 1 32.87 146.54 14.14 o -3 2 1 585.43 657.26 23.19 o -2 2 1 2303.34 2204.83 31.97 o -1 2 1 8049.45 8053.05 85.72 o 0 2 1 4397.93 4392.24 54.43 o 1 2 1 1134.83 1212.71 24.24 o 2 2 1 1100.97 1203.55 25.75 o 3 2 1 199.38 238.59 14.05 o 4 2 1 137.89 235.98 13.51 o 5 2 1 1620.78 1504.97 28.68 o 6 2 1 700.14 1159.55 53.21 o 7 2 1 2025.92 1841.73 35.84 o 8 2 1 426.86 564.74 24.78 o 9 2 1 7.12 -13.69 13.69 o 10 2 1 45.19 84.35 19.35 o 11 2 1 704.67 707.50 33.93 o 12 2 1 34.34 27.40 42.90 o 13 2 1 647.50 619.34 39.71 o 14 2 1 6.19 -20.42 28.53 o 15 2 1 13.97 26.60 31.37 o 16 2 1 6.76 21.50 34.17 o 17 2 1 123.01 105.87 39.26 o 18 2 1 0.23 24.23 40.74 o -17 3 1 0.29 -42.33 42.33 o -16 3 1 24.58 -3.69 41.24 o -15 3 1 179.40 181.52 44.62 o -14 3 1 47.05 15.42 36.43 o -13 3 1 4.90 15.74 28.02 o -12 3 1 90.92 125.74 27.96 o -11 3 1 26.24 28.14 24.36 o -10 3 1 42.29 63.89 29.56 o -9 3 1 1056.81 1169.77 56.04 o -8 3 1 6.83 95.47 21.41 o -7 3 1 1535.03 1498.42 44.71 o -6 3 1 618.13 653.79 27.59 o -5 3 1 27.02 30.31 15.89 o -4 3 1 102.20 126.29 19.12 o -3 3 1 3630.37 3746.21 72.69 o -2 3 1 395.57 493.37 25.69 o -1 3 1 1665.92 1778.16 43.11 o 0 3 1 1404.06 1513.52 35.72 o 1 3 1 599.79 668.26 24.50 o 2 3 1 574.14 663.05 24.71 o 3 3 1 7278.68 7360.02 94.48 o 4 3 1 96.41 72.63 17.69 o 5 3 1 693.00 733.55 30.80 o 6 3 1 31.11 39.47 19.33 o 7 3 1 7.22 19.26 18.81 o 8 3 1 174.93 240.96 24.94 o 9 3 1 3376.09 3288.63 66.50 o 10 3 1 76.12 118.53 25.56 o 11 3 1 58.11 87.83 25.64 o 12 3 1 3.71 16.30 26.81 o 13 3 1 161.91 162.29 31.21 o 14 3 1 1.01 -18.86 33.17 o 15 3 1 37.63 42.19 40.86 o 16 3 1 78.94 107.95 43.56 o 17 3 1 19.67 11.97 44.82 o -15 4 1 12.51 -1.52 39.40 o -14 4 1 1.69 -12.58 35.85 o -13 4 1 217.30 233.24 39.70 o -12 4 1 37.79 100.90 38.54 o -11 4 1 271.32 218.23 35.85 o -10 4 1 1.95 -4.71 26.78 o -9 4 1 142.68 113.27 27.86 o -8 4 1 74.90 50.32 25.20 o -7 4 1 68.49 108.02 25.91 o -6 4 1 235.38 281.62 30.20 o -5 4 1 142.60 192.24 27.72 o -4 4 1 2.37 36.81 24.24 o -3 4 1 55.03 64.28 22.64 o -2 4 1 339.56 380.09 31.89 o -1 4 1 1128.09 1207.58 45.87 o 0 4 1 283.52 330.27 29.61 o 1 4 1 481.45 512.30 33.46 o 2 4 1 79.69 83.39 24.86 o 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27.79 27.79 o 16 1 2 284.33 340.33 36.08 o 17 1 2 20.42 40.90 32.09 o 18 1 2 63.69 30.01 35.80 o 19 1 2 0.67 29.97 40.45 o -18 2 2 141.71 101.05 42.31 o -17 2 2 3.53 -35.41 35.52 o -16 2 2 54.90 42.14 34.42 o -15 2 2 20.00 -7.71 33.46 o -14 2 2 53.96 52.46 29.78 o -13 2 2 258.79 277.13 32.34 o -12 2 2 497.16 534.85 35.16 o -11 2 2 442.35 538.46 32.65 o -10 2 2 328.05 320.41 33.18 o -9 2 2 121.72 132.68 17.38 o -8 2 2 185.74 196.47 17.53 o -7 2 2 12.59 75.37 19.64 o -6 2 2 6814.76 6773.91 89.10 o -5 2 2 29.98 36.98 9.44 o -4 2 2 829.60 867.26 21.56 o -3 2 2 718.37 800.87 19.19 o -2 2 2 1986.02 2054.75 30.49 o -1 2 2 60.98 90.26 10.82 o 0 2 2 3178.92 3516.97 54.20 o 1 2 2 572.00 677.16 23.40 o 2 2 2 6906.28 7330.04 82.84 o 3 2 2 243.21 272.64 12.93 o 4 2 2 4327.08 4515.10 56.48 o 5 2 2 798.52 928.31 22.88 o 6 2 2 14858.08 14651.73 150.05 o 7 2 2 555.06 477.32 20.78 o 8 2 2 51.77 135.22 15.54 o 9 2 2 23.18 28.43 16.28 o 10 2 2 1397.98 1449.74 46.41 o 11 2 2 95.58 147.05 23.57 o 12 2 2 235.41 249.20 29.91 o 13 2 2 9.57 54.83 28.22 o 14 2 2 19.36 -7.51 28.70 o 15 2 2 108.28 108.99 33.60 o 16 2 2 29.31 9.30 34.21 o 17 2 2 59.32 14.13 37.27 o 18 2 2 1.15 -37.07 39.37 o -17 3 2 38.14 95.45 46.06 o -16 3 2 1.49 2.33 41.38 o -15 3 2 16.00 46.56 39.49 o -14 3 2 407.75 434.34 46.19 o -13 3 2 80.47 110.18 32.23 o -12 3 2 4.84 -6.56 24.80 o -11 3 2 21.16 33.53 24.18 o -10 3 2 846.82 893.12 38.71 o -9 3 2 167.02 268.35 25.28 o -8 3 2 2203.42 2135.80 53.13 o -7 3 2 221.52 235.40 20.60 o -6 3 2 285.56 317.84 21.83 o -5 3 2 122.27 160.50 21.16 o -4 3 2 1965.80 1859.57 47.96 o -3 3 2 1990.21 2107.98 46.75 o -2 3 2 2754.34 2839.56 58.31 o -1 3 2 22.42 8.22 14.45 o 0 3 2 141.22 182.49 18.13 o 1 3 2 4336.51 4344.96 62.63 o 2 3 2 158.99 120.91 15.90 o 3 3 2 532.34 623.64 25.79 o 4 3 2 988.08 1109.74 50.37 o 5 3 2 680.33 727.45 25.97 o 6 3 2 98.52 119.30 18.29 o 7 3 2 58.47 83.66 18.59 o 8 3 2 514.42 539.78 30.78 o 9 3 2 309.79 343.54 27.85 o 10 3 2 816.23 854.70 52.57 o 11 3 2 157.95 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