#------------------------------------------------------------------------------ #$Date: 2020-03-12 09:21:47 +0200 (Thu, 12 Mar 2020) $ #$Revision: 249321 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108588.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_2108588 _cell_angle_alpha 90.000 _cell_angle_beta 111.894 _cell_angle_gamma 90.000 _cell_length_a 11.2998 _cell_length_b 25.7705 _cell_length_c 9.3086 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file yh5001complex_2sup2.hkl _cod_data_source_block complex_2 _shelx_title ' 2017Uniandes057_Mo_1401 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.86 _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 1140.88 950.51 25.13 o 3 0 0 982.94 989.88 42.98 o 4 0 0 24129.39 22957.63 223.94 o 5 0 0 1181.03 1125.25 59.93 o 6 0 0 4300.10 4306.48 361.56 o 7 0 0 90.56 83.76 7.83 o 8 0 0 1736.00 1558.35 166.24 o 9 0 0 1794.66 1814.18 49.57 o 10 0 0 25.63 24.60 15.19 o 11 0 0 4.06 24.77 26.06 o 12 0 0 713.61 853.01 92.58 o 13 0 0 26.63 45.85 23.90 o 2 1 0 8030.35 7484.95 179.53 o 3 1 0 2721.85 2617.96 40.85 o 4 1 0 707.49 707.17 16.13 o 5 1 0 80.19 47.94 4.72 o 6 1 0 757.76 660.85 29.98 o 7 1 0 545.52 464.46 41.21 o 8 1 0 0.07 -0.81 2.21 o 9 1 0 49.06 24.34 5.52 o 10 1 0 48.93 41.50 6.75 o 11 1 0 199.76 109.60 67.12 o 12 1 0 45.39 55.68 16.30 o 13 1 0 7.71 5.19 12.20 o 2 2 0 16.28 15.33 2.46 o 3 2 0 10078.55 9630.52 212.67 o 4 2 0 1295.93 1177.10 28.50 o 5 2 0 1991.42 1752.25 30.14 o 6 2 0 1976.84 1871.51 130.73 o 7 2 0 338.80 321.16 19.26 o 8 2 0 796.14 702.69 33.45 o 9 2 0 472.04 382.91 58.73 o 10 2 0 2.99 4.07 3.27 o 11 2 0 166.16 160.99 28.96 o 12 2 0 4.92 12.76 10.88 o 13 2 0 302.93 300.01 40.67 o 1 3 0 1613.50 1338.33 30.84 o 2 3 0 20538.03 18065.03 379.57 o 3 3 0 54.55 26.72 2.24 o 4 3 0 59.77 35.82 5.18 o 5 3 0 1839.34 1893.68 51.69 o 6 3 0 128.22 144.77 11.08 o 7 3 0 2518.59 2651.18 48.72 o 8 3 0 1231.48 1274.16 49.07 o 9 3 0 65.51 62.54 7.40 o 10 3 0 154.20 144.10 14.48 o 11 3 0 11.26 3.50 16.17 o 12 3 0 12.91 8.28 10.86 o 13 3 0 2.62 23.30 12.83 o 0 4 0 3358.31 3100.94 38.29 o 1 4 0 13165.61 12300.78 188.75 o 2 4 0 1254.96 1264.99 39.32 o 3 4 0 52.41 59.31 4.13 o 4 4 0 724.15 595.19 24.15 o 5 4 0 3034.45 2438.63 180.25 o 6 4 0 1.41 -1.64 2.83 o 7 4 0 283.26 292.95 16.55 o 8 4 0 1124.56 1131.58 33.95 o 9 4 0 227.88 230.34 14.63 o 10 4 0 202.35 107.10 37.40 o 11 4 0 17.64 4.97 12.78 o 12 4 0 71.93 89.19 22.00 o 13 4 0 43.95 54.54 31.30 o 1 5 0 2032.37 1847.74 41.74 o 2 5 0 1630.16 1727.17 40.56 o 3 5 0 3242.95 2862.26 45.01 o 4 5 0 139.59 142.06 7.30 o 5 5 0 1505.54 1427.89 58.28 o 6 5 0 1629.24 1636.43 37.37 o 7 5 0 5444.94 5724.29 82.02 o 8 5 0 941.16 910.73 34.28 o 9 5 0 434.75 396.85 45.12 o 10 5 0 86.66 55.79 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131.49 151.04 16.46 o 10 8 0 34.08 32.06 10.46 o 11 8 0 17.14 6.90 7.07 o 12 8 0 33.17 43.27 15.18 o 1 9 0 3297.93 2964.36 40.90 o 2 9 0 4281.72 3867.64 57.54 o 3 9 0 8445.98 8787.80 85.62 o 4 9 0 3.44 3.08 2.64 o 5 9 0 946.75 1023.73 28.36 o 6 9 0 572.60 649.15 25.60 o 7 9 0 2643.68 2833.56 88.26 o 8 9 0 120.22 105.89 11.61 o 9 9 0 185.14 179.03 19.97 o 10 9 0 267.26 230.97 63.51 o 11 9 0 223.15 297.39 44.01 o 12 9 0 34.94 15.38 12.57 o 0 10 0 2818.80 2635.83 61.10 o 1 10 0 2594.44 2375.55 51.83 o 2 10 0 2216.97 2182.96 33.38 o 3 10 0 146.03 206.07 11.67 o 4 10 0 411.61 427.10 17.66 o 5 10 0 2189.76 2455.57 45.05 o 6 10 0 11.22 12.05 2.07 o 7 10 0 0.74 5.24 11.43 o 8 10 0 18.24 12.52 4.09 o 9 10 0 122.15 119.65 14.13 o 10 10 0 54.23 16.50 10.47 o 11 10 0 358.31 389.49 48.48 o 12 10 0 11.65 -6.46 9.69 o 1 11 0 1012.32 1179.02 21.90 o 2 11 0 2370.45 2093.80 31.05 o 3 11 0 2248.47 2204.65 36.28 o 4 11 0 5873.05 6343.87 87.37 o 5 11 0 502.53 545.91 18.86 o 6 11 0 800.27 870.43 25.21 o 7 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3589.34 47.50 o 5 14 0 1971.68 1998.10 38.09 o 6 14 0 449.66 488.01 21.13 o 7 14 0 274.33 290.49 20.50 o 8 14 0 467.50 420.04 25.12 o 9 14 0 325.22 330.00 25.56 o 10 14 0 34.50 46.74 14.12 o 11 14 0 10.46 -3.26 5.43 o 1 15 0 0.75 2.84 1.66 o 2 15 0 24.68 16.78 2.73 o 3 15 0 828.58 939.50 25.73 o 4 15 0 889.70 908.70 24.56 o 5 15 0 160.05 168.05 11.64 o 6 15 0 27.06 39.85 6.71 o 7 15 0 299.56 293.79 21.57 o 8 15 0 37.09 42.21 6.67 o 9 15 0 7.30 7.43 7.04 o 10 15 0 2.47 -0.03 10.11 o 11 15 0 1.49 2.82 3.78 o 0 16 0 9807.11 10583.87 134.40 o 1 16 0 1890.12 2055.21 44.31 o 2 16 0 100.60 113.44 8.20 o 3 16 0 3820.97 3907.19 61.12 o 4 16 0 1006.97 1088.03 27.84 o 5 16 0 3882.92 4104.75 65.29 o 6 16 0 10.84 10.34 4.23 o 7 16 0 1002.73 1137.80 40.98 o 8 16 0 15.07 12.00 6.52 o 9 16 0 709.81 844.45 61.45 o 10 16 0 7.30 8.64 7.73 o 11 16 0 6.29 16.62 19.18 o 1 17 0 192.32 169.21 11.13 o 2 17 0 1928.97 1852.54 57.49 o 3 17 0 2073.11 2096.04 44.71 o 4 17 0 734.59 738.08 25.36 o 5 17 0 0.25 3.77 2.98 o 6 17 0 546.68 647.16 26.25 o 7 17 0 447.77 460.27 26.52 o 8 17 0 3.69 4.84 7.30 o 9 17 0 22.15 31.26 14.11 o 10 17 0 23.65 16.45 26.65 o 11 17 0 55.07 37.32 20.89 o 0 18 0 3354.72 3443.52 102.18 o 1 18 0 4192.37 4245.89 60.04 o 2 18 0 11.53 19.89 4.63 o 3 18 0 366.02 379.57 26.59 o 4 18 0 1167.95 1174.70 41.54 o 5 18 0 39.12 46.00 7.05 o 6 18 0 10.54 27.51 7.26 o 7 18 0 1.14 3.76 2.56 o 8 18 0 1117.43 1442.46 54.70 o 9 18 0 18.57 26.24 11.37 o 10 18 0 28.84 25.14 9.77 o 1 19 0 1697.88 1821.30 53.66 o 2 19 0 2484.97 2335.84 68.89 o 3 19 0 1135.47 1149.72 39.47 o 4 19 0 0.78 1.40 3.50 o 5 19 0 1915.49 1956.76 59.04 o 6 19 0 314.50 331.59 18.80 o 7 19 0 1639.87 1757.57 85.36 o 8 19 0 4.22 5.76 5.60 o 9 19 0 56.44 32.88 13.69 o 10 19 0 71.60 128.74 38.72 o 0 20 0 568.13 563.36 44.16 o 1 20 0 204.31 219.24 15.29 o 2 20 0 229.95 261.03 14.84 o 3 20 0 247.70 205.96 27.70 o 4 20 0 499.30 416.02 44.82 o 5 20 0 253.62 268.31 16.13 o 6 20 0 69.84 69.08 8.29 o 7 20 0 377.12 372.43 25.90 o 8 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0 311.78 330.09 22.93 o 6 24 0 98.04 99.77 16.96 o 7 24 0 84.46 105.31 23.87 o 8 24 0 31.47 27.57 16.42 o 1 25 0 13.37 9.57 2.29 o 2 25 0 1378.10 955.49 187.10 o 3 25 0 254.21 260.97 41.82 o 4 25 0 17.92 38.57 10.19 o 5 25 0 234.34 260.26 25.96 o 6 25 0 157.80 186.30 23.32 o 7 25 0 255.60 231.35 44.99 o 8 25 0 69.40 55.32 17.25 o 0 26 0 59.13 30.74 45.67 o 1 26 0 253.99 211.61 23.29 o 2 26 0 17.09 29.86 7.82 o 3 26 0 33.60 40.71 14.49 o 4 26 0 462.04 521.88 33.74 o 5 26 0 111.07 140.63 23.74 o 6 26 0 80.58 96.79 18.32 o 7 26 0 1.24 -1.50 5.76 o 1 27 0 87.06 92.35 13.20 o 2 27 0 8.39 7.83 3.65 o 3 27 0 53.55 74.31 18.63 o 4 27 0 18.44 28.53 12.63 o 5 27 0 21.86 52.93 23.64 o 6 27 0 96.87 116.69 38.70 o 7 27 0 95.10 52.99 21.47 o 0 28 0 562.21 599.61 48.95 o 1 28 0 49.93 70.55 11.52 o 2 28 0 283.78 253.61 22.50 o 3 28 0 42.23 73.57 19.60 o 4 28 0 511.59 476.54 55.80 o 5 28 0 168.45 137.67 23.91 o 6 28 0 42.52 38.53 42.10 o 1 29 0 21.32 23.31 7.49 o 2 29 0 0.44 2.40 5.98 o 3 29 0 0.12 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1 1 345.66 312.63 58.37 o 12 1 1 50.95 44.05 16.91 o -13 2 1 25.00 12.28 9.50 o -12 2 1 10.92 15.46 13.61 o -11 2 1 61.12 67.67 11.51 o -10 2 1 338.88 295.52 42.61 o -9 2 1 54.46 45.09 5.96 o -8 2 1 157.94 131.67 8.09 o -7 2 1 8.31 11.80 1.87 o -6 2 1 769.10 721.83 20.78 o -5 2 1 213.00 223.48 11.05 o -4 2 1 3774.32 3563.38 218.82 o -3 2 1 4687.00 4608.47 62.83 o -2 2 1 1139.45 1121.69 47.57 o 1 2 1 57.10 61.46 4.79 o 2 2 1 4025.35 4045.16 85.50 o 3 2 1 5079.82 4747.94 42.79 o 4 2 1 259.39 281.60 11.10 o 5 2 1 90.07 64.28 5.72 o 6 2 1 896.16 993.21 25.78 o 7 2 1 54.56 46.37 6.37 o 8 2 1 5.14 2.30 2.69 o 9 2 1 23.74 11.28 10.60 o 10 2 1 63.44 41.14 16.65 o 11 2 1 17.29 2.23 13.12 o 12 2 1 110.53 80.27 23.84 o -13 3 1 20.29 1.39 7.07 o -12 3 1 409.84 331.13 55.22 o -11 3 1 98.19 109.84 12.89 o -10 3 1 222.45 223.56 23.14 o -9 3 1 57.15 52.93 9.56 o -8 3 1 211.65 220.99 19.67 o -7 3 1 1142.43 1108.32 30.55 o -6 3 1 191.53 160.16 16.07 o -5 3 1 2418.66 2399.74 107.12 o -4 3 1 407.34 458.12 17.11 o -3 3 1 17984.17 17064.10 206.07 o -2 3 1 3562.74 3315.36 138.45 o -1 3 1 8.35 4.94 1.80 o 0 3 1 2454.32 2209.69 33.53 o 1 3 1 4861.87 4849.51 50.56 o 2 3 1 8122.27 7439.35 84.80 o 3 3 1 5264.52 5037.83 70.38 o 4 3 1 7224.32 6987.13 103.97 o 5 3 1 2803.63 2784.01 39.07 o 6 3 1 3392.14 3297.25 57.93 o 7 3 1 593.55 506.57 20.61 o 8 3 1 122.21 133.72 12.67 o 9 3 1 526.48 679.07 68.40 o 10 3 1 320.48 303.62 44.22 o 11 3 1 150.51 119.75 37.07 o 12 3 1 32.07 27.91 11.39 o -13 4 1 145.27 117.34 26.46 o -12 4 1 135.32 109.21 26.02 o -11 4 1 74.46 44.47 14.52 o -10 4 1 103.05 108.99 12.76 o -9 4 1 1825.55 1665.36 168.86 o -8 4 1 784.91 797.19 50.26 o -7 4 1 326.51 304.32 25.03 o -6 4 1 1799.95 1925.26 40.12 o -5 4 1 675.22 573.05 16.06 o -4 4 1 15.07 9.38 1.41 o -3 4 1 251.01 247.48 9.01 o -2 4 1 4447.10 4592.49 171.02 o -1 4 1 3763.99 3485.16 84.83 o 0 4 1 4389.19 3996.89 67.09 o 1 4 1 139.55 139.20 13.13 o 2 4 1 278.39 286.39 9.09 o 3 4 1 14.09 15.38 2.31 o 4 4 1 1105.85 890.28 21.08 o 5 4 1 22.56 11.77 2.35 o 6 4 1 123.82 130.57 10.32 o 7 4 1 59.79 66.92 7.56 o 8 4 1 1022.72 1059.77 36.12 o 9 4 1 43.18 29.59 7.78 o 10 4 1 110.52 43.96 36.43 o 11 4 1 5.69 3.32 8.77 o 12 4 1 53.71 36.71 21.90 o -13 5 1 1.17 -2.69 8.05 o -12 5 1 17.44 16.67 14.57 o -11 5 1 149.14 152.17 19.04 o -10 5 1 195.16 119.68 58.63 o -9 5 1 6.91 7.45 4.04 o -8 5 1 6.22 3.42 4.27 o -7 5 1 2.01 0.91 1.86 o -6 5 1 933.11 1008.79 24.49 o -5 5 1 1316.13 1369.43 25.05 o -4 5 1 176.26 174.71 9.39 o -3 5 1 1953.74 2069.01 39.65 o -2 5 1 24219.62 23080.44 117.66 o -1 5 1 78.28 67.54 4.99 o 0 5 1 5147.16 4993.88 66.84 o 1 5 1 572.82 602.21 23.17 o 2 5 1 5049.59 4590.87 90.67 o 3 5 1 2706.22 2550.13 42.22 o 4 5 1 2089.23 2233.22 45.89 o 5 5 1 26.95 45.95 5.29 o 6 5 1 1735.85 1797.42 34.22 o 7 5 1 75.35 67.84 7.83 o 8 5 1 148.95 152.61 14.26 o 9 5 1 323.70 315.80 23.36 o 10 5 1 63.48 25.61 20.94 o 11 5 1 123.54 100.70 24.61 o 12 5 1 58.68 40.06 18.33 o -13 6 1 82.67 79.91 19.59 o -12 6 1 76.86 64.55 29.77 o 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