#------------------------------------------------------------------------------ #$Date: 2016-12-21 04:03:47 +0200 (Wed, 21 Dec 2016) $ #$Revision: 189277 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241989.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_2241989 _cell_angle_alpha 90.000 _cell_angle_beta 99.318 _cell_angle_gamma 90.000 _cell_length_a 13.8066 _cell_length_b 9.2934 _cell_length_c 14.6511 _exptl_crystal_F_000 790.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file sj5517bsup3.hkl _cod_data_source_block b _shelx_title ' mo_an110716a_0m_a.res in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 0 -12 0 290.49 400.07 56.74 o 1 -11 0 42.30 45.29 18.78 o 3 -11 0 170.53 156.26 23.18 o 5 -11 0 79.34 31.29 25.57 o 7 -11 0 176.47 130.79 33.64 o 0 -10 0 81.62 91.21 21.10 o 2 -10 0 52.13 63.49 15.37 o 4 -10 0 678.80 765.36 31.35 o 6 -10 0 326.33 306.59 22.56 o 8 -10 0 9.66 -34.91 34.91 o 1 -9 0 5.49 12.72 9.88 o 3 -9 0 194.37 175.95 11.51 o 5 -9 0 1786.52 1931.85 37.29 o 7 -9 0 250.14 223.37 19.05 o 9 -9 0 48.40 34.58 23.97 o 11 -9 0 88.46 36.97 51.83 o 0 -8 0 604.90 552.07 22.05 o 2 -8 0 175.90 146.75 8.26 o 4 -8 0 563.19 546.21 17.36 o 6 -8 0 1766.26 1643.72 27.52 o 8 -8 0 177.11 163.47 23.16 o 10 -8 0 33.87 39.60 22.47 o 12 -8 0 256.83 239.25 33.87 o 1 -7 0 2561.59 2305.71 22.32 o 3 -7 0 203.97 183.87 7.62 o 5 -7 0 362.64 350.61 13.23 o 7 -7 0 1021.36 1025.11 22.60 o 9 -7 0 363.36 369.95 16.99 o 11 -7 0 350.30 381.25 24.84 o 13 -7 0 161.28 137.80 28.55 o 0 -6 0 5257.36 4866.08 51.33 o 2 -6 0 3124.30 3053.14 26.42 o 4 -6 0 518.45 520.00 9.80 o 6 -6 0 400.96 369.63 12.88 o 8 -6 0 397.00 373.43 20.35 o 10 -6 0 796.38 756.39 29.35 o 12 -6 0 377.70 407.77 26.21 o 14 -6 0 90.59 59.36 25.28 o 1 -5 0 7628.59 7894.92 60.68 o 3 -5 0 995.98 861.31 10.35 o 5 -5 0 979.00 938.02 12.83 o 7 -5 0 1862.13 1793.65 26.50 o 9 -5 0 1213.79 1178.85 22.21 o 11 -5 0 488.81 424.73 23.25 o 13 -5 0 432.06 437.49 25.59 o 15 -5 0 31.32 -19.45 29.75 o 0 -4 0 2855.38 3851.72 41.98 o 2 -4 0 2891.60 3144.27 31.99 o 4 -4 0 4663.67 4681.52 40.82 o 6 -4 0 4411.53 4181.72 39.29 o 8 -4 0 1104.25 1073.40 18.13 o 10 -4 0 526.83 549.02 20.78 o 12 -4 0 883.89 837.73 30.94 o 14 -4 0 6.44 3.75 22.66 o 16 -4 0 148.73 147.84 28.57 o 1 -3 0 6553.25 7578.00 61.06 o 3 -3 0 11534.06 11548.70 103.25 o 5 -3 0 10429.18 9809.06 92.77 o 7 -3 0 3601.17 3540.33 33.75 o 9 -3 0 163.84 169.87 9.19 o 11 -3 0 735.72 709.38 18.72 o 13 -3 0 395.76 385.55 20.39 o 15 -3 0 239.83 231.44 24.03 o 17 -3 0 106.65 100.35 33.48 o 0 -2 0 11774.23 14696.12 166.37 o 2 -2 0 17134.95 18994.88 174.92 o 4 -2 0 5656.68 5251.68 50.28 o 6 -2 0 3146.06 3111.61 31.96 o 8 -2 0 2782.03 2687.46 29.65 o 10 -2 0 2538.25 2312.58 34.05 o 12 -2 0 998.57 1029.19 22.28 o 14 -2 0 242.52 253.55 17.33 o 16 -2 0 150.19 163.02 23.64 o 3 -1 0 2596.09 3036.80 31.89 o 5 -1 0 127.46 147.00 4.81 o 7 -1 0 2073.32 1858.79 19.31 o 9 -1 0 2014.01 1925.08 21.19 o 11 -1 0 4779.82 4755.29 49.44 o 13 -1 0 250.07 241.62 13.50 o 15 -1 0 94.83 88.26 17.43 o 17 -1 0 70.88 94.31 43.28 o 2 0 0 2929.05 3208.83 50.54 o 4 0 0 6.32 17.68 2.60 o 6 0 0 12.30 15.97 3.11 o 8 0 0 5260.26 4839.39 46.19 o 10 0 0 444.38 413.83 13.09 o 12 0 0 3061.72 3023.56 40.91 o 14 0 0 34.79 44.83 15.28 o 16 0 0 72.43 107.41 28.94 o 3 1 0 3050.03 3608.41 34.65 o 5 1 0 198.38 241.47 6.09 o 7 1 0 2374.45 2179.34 23.57 o 9 1 0 2280.94 2192.01 22.95 o 11 1 0 4388.09 4358.49 64.69 o 13 1 0 286.03 289.76 27.83 o 15 1 0 114.29 151.01 25.43 o 17 1 0 92.70 118.12 46.98 o 0 2 0 11734.53 14020.06 247.46 o 2 2 0 16266.74 17878.02 182.27 o 4 2 0 5814.63 5488.88 50.29 o 6 2 0 3205.51 3248.58 37.12 o 8 2 0 2977.76 2926.86 33.51 o 10 2 0 2262.22 2101.25 55.98 o 12 2 0 905.64 938.13 29.03 o 14 2 0 246.26 264.00 24.61 o 16 2 0 175.85 199.45 29.41 o 1 3 0 6830.16 7752.52 102.27 o 3 3 0 11341.83 11510.90 107.46 o 5 3 0 10539.57 10145.28 105.95 o 7 3 0 3763.01 3766.16 41.00 o 9 3 0 107.27 124.80 8.60 o 11 3 0 865.00 930.54 27.24 o 13 3 0 336.27 378.78 24.17 o 15 3 0 249.84 237.15 29.60 o 17 3 0 108.97 93.42 34.40 o 0 4 0 2764.01 3710.68 70.11 o 2 4 0 3056.92 3441.76 40.34 o 4 4 0 4486.17 4527.24 49.45 o 6 4 0 4403.47 4298.91 51.41 o 8 4 0 920.14 889.11 24.57 o 10 4 0 650.05 682.18 25.72 o 12 4 0 952.98 929.11 50.22 o 14 4 0 0.92 -7.93 23.75 o 16 4 0 139.97 82.71 33.13 o 1 5 0 7501.23 7719.91 99.78 o 3 5 0 1220.62 1114.05 17.96 o 5 5 0 846.89 869.28 17.15 o 7 5 0 1625.08 1549.04 28.02 o 9 5 0 1326.61 1336.39 35.60 o 11 5 0 470.50 465.49 27.45 o 13 5 0 495.58 450.57 30.04 o 15 5 0 16.53 -2.62 42.78 o 0 6 0 5512.70 5139.13 118.57 o 2 6 0 3064.43 3057.43 48.49 o 4 6 0 640.65 669.24 22.70 o 6 6 0 311.30 306.65 14.27 o 8 6 0 441.02 441.80 22.82 o 10 6 0 713.59 731.57 40.57 o 12 6 0 422.62 485.72 53.10 o 14 6 0 101.21 33.63 33.40 o 1 7 0 2483.87 2253.65 43.15 o 3 7 0 197.70 206.64 14.96 o 5 7 0 416.08 438.70 18.33 o 7 7 0 1061.16 1146.44 28.44 o 9 7 0 294.93 335.75 21.19 o 11 7 0 330.52 384.63 26.08 o 13 7 0 140.49 161.97 32.90 o 0 8 0 596.09 562.04 34.16 o 2 8 0 186.59 180.40 18.60 o 4 8 0 452.03 433.86 23.44 o 6 8 0 1901.68 1910.44 38.62 o 8 8 0 173.33 204.22 19.12 o 10 8 0 52.13 100.55 40.46 o 12 8 0 224.94 228.57 31.38 o 1 9 0 0.41 15.74 25.50 o 3 9 0 161.47 161.88 22.08 o 5 9 0 1763.52 1917.57 45.16 o 7 9 0 286.25 355.19 27.44 o 9 9 0 68.43 103.76 27.61 o 11 9 0 64.82 155.13 36.16 o 0 10 0 105.95 121.19 36.36 o 2 10 0 54.84 81.11 23.29 o 4 10 0 658.82 739.48 38.37 o 6 10 0 332.84 394.41 36.89 o 8 10 0 19.25 -0.82 24.54 o 1 11 0 44.88 72.06 29.42 o 3 11 0 189.23 195.36 30.13 o 5 11 0 69.16 108.99 30.58 o 7 11 0 152.19 211.35 33.67 o 0 12 0 256.12 344.47 57.36 o 0 -12 1 109.88 129.20 31.38 o -7 -11 1 107.52 40.69 36.71 o -5 -11 1 464.87 451.44 30.38 o -3 -11 1 118.72 105.74 24.78 o -1 -11 1 39.44 47.09 21.76 o 1 -11 1 20.82 31.92 19.13 o 3 -11 1 442.80 409.24 24.18 o 5 -11 1 78.36 29.84 26.02 o 7 -11 1 198.46 191.23 45.56 o -10 -10 1 9.14 -41.52 52.62 o -8 -10 1 7.27 39.74 41.16 o -6 -10 1 844.18 829.11 36.95 o -4 -10 1 578.99 576.48 38.09 o -2 -10 1 98.68 107.98 16.18 o 0 -10 1 55.46 54.18 15.68 o 2 -10 1 38.45 40.78 14.48 o 4 -10 1 558.56 663.33 29.44 o 6 -10 1 532.75 435.76 27.31 o 8 -10 1 73.23 110.38 54.09 o -11 -9 1 62.09 125.24 42.96 o -9 -9 1 112.26 92.91 39.87 o -7 -9 1 830.35 828.33 33.00 o -5 -9 1 654.67 709.88 25.06 o -3 -9 1 613.86 589.56 19.85 o -1 -9 1 115.00 115.33 10.31 o 1 -9 1 191.30 173.36 11.60 o 3 -9 1 190.68 185.59 11.09 o 5 -9 1 1042.81 1072.60 27.46 o 7 -9 1 474.86 451.43 23.21 o 9 -9 1 119.94 89.37 31.01 o 11 -9 1 130.24 225.54 45.86 o -12 -8 1 90.37 38.33 31.94 o -10 -8 1 218.21 229.62 27.88 o -8 -8 1 771.79 790.40 27.53 o -6 -8 1 709.18 690.46 21.08 o -4 -8 1 298.73 298.25 11.32 o -2 -8 1 327.51 352.84 11.86 o 0 -8 1 464.45 499.02 15.29 o 2 -8 1 1613.49 1559.28 20.82 o 4 -8 1 57.55 48.86 8.15 o 6 -8 1 151.75 177.88 11.88 o 8 -8 1 586.63 535.31 31.50 o 10 -8 1 21.32 12.79 22.26 o 12 -8 1 211.79 262.43 40.35 o -13 -7 1 34.74 10.93 32.44 o -11 -7 1 268.34 333.53 21.91 o -9 -7 1 2478.45 2578.37 38.88 o -7 -7 1 276.76 247.07 11.26 o -5 -7 1 52.19 59.15 7.88 o -3 -7 1 76.24 56.03 6.24 o -1 -7 1 2303.12 2189.16 20.10 o 1 -7 1 3578.32 3294.20 31.09 o 3 -7 1 1140.64 1087.62 15.59 o 5 -7 1 666.45 594.95 16.13 o 7 -7 1 785.93 787.20 20.28 o 9 -7 1 332.52 332.79 20.60 o 11 -7 1 114.53 91.40 21.85 o 13 -7 1 434.63 453.00 48.40 o -14 -6 1 33.51 4.81 27.06 o -12 -6 1 626.78 668.64 32.10 o -10 -6 1 2346.36 2166.04 34.34 o -8 -6 1 3.70 7.75 10.14 o -6 -6 1 355.30 381.92 14.01 o -4 -6 1 57.19 51.89 5.05 o -2 -6 1 2107.75 1952.88 17.39 o 0 -6 1 3805.07 3674.76 29.08 o 2 -6 1 2541.45 2494.39 24.53 o 4 -6 1 113.93 100.34 6.20 o 6 -6 1 620.85 604.32 16.39 o 8 -6 1 625.12 674.05 17.86 o 10 -6 1 211.62 197.63 19.18 o 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258.71 24.43 o 14 -4 1 88.48 86.35 22.31 o 16 -4 1 31.27 8.07 27.42 o -17 -3 1 152.82 178.78 37.73 o -15 -3 1 414.56 396.13 29.57 o -13 -3 1 134.18 110.47 15.68 o -11 -3 1 549.25 528.32 24.20 o -9 -3 1 333.39 346.21 10.94 o -7 -3 1 1084.45 1082.08 13.96 o -5 -3 1 8114.05 7806.18 68.41 o -3 -3 1 9649.91 9236.80 79.57 o -1 -3 1 4953.19 5390.91 43.94 o 1 -3 1 6852.41 7394.46 63.85 o 3 -3 1 4683.03 4616.09 41.00 o 5 -3 1 2610.49 2459.96 25.67 o 7 -3 1 767.74 730.80 13.48 o 9 -3 1 408.95 378.31 13.36 o 11 -3 1 307.34 316.04 17.27 o 13 -3 1 298.46 303.87 19.39 o 15 -3 1 52.73 18.44 22.22 o -16 -2 1 368.75 356.86 24.54 o -14 -2 1 47.66 38.04 15.65 o -12 -2 1 132.26 143.89 10.27 o -10 -2 1 626.48 619.62 13.34 o -8 -2 1 1159.75 1079.57 14.09 o -6 -2 1 4524.40 4454.29 40.43 o -4 -2 1 6098.11 6250.96 59.18 o -2 -2 1 561.44 837.03 10.29 o 0 -2 1 19024.76 20845.42 183.38 o 2 -2 1 153.83 164.11 6.24 o 4 -2 1 6553.63 6910.78 73.56 o 6 -2 1 4368.43 4259.76 40.62 o 8 -2 1 2660.15 2496.32 26.81 o 10 -2 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2662.97 29.00 o 10 0 1 2511.75 2489.25 29.39 o 12 0 1 3.53 20.11 9.90 o 14 0 1 1400.12 1412.40 38.42 o 16 0 1 216.07 250.56 29.06 o -17 1 1 67.66 85.92 32.65 o -15 1 1 246.28 250.96 27.45 o -13 1 1 543.34 561.62 22.05 o -11 1 1 3256.76 3129.55 39.32 o -9 1 1 1259.28 1168.73 15.14 o -7 1 1 1814.70 1764.25 19.01 o -5 1 1 41.29 41.43 3.81 o -3 1 1 16895.02 18456.62 169.98 o 1 1 1 28428.99 34691.10 434.77 o 3 1 1 6529.09 7210.07 74.39 o 5 1 1 1140.67 1205.08 14.27 o 7 1 1 2214.74 1981.05 22.60 o 9 1 1 3163.37 3106.04 33.88 o 11 1 1 1.39 11.57 9.06 o 13 1 1 510.25 571.49 32.42 o 15 1 1 265.57 292.39 27.60 o 17 1 1 93.47 66.63 33.27 o -16 2 1 415.39 470.03 34.81 o -14 2 1 48.70 67.58 18.82 o -12 2 1 78.60 94.03 13.18 o -10 2 1 632.27 592.34 15.93 o -8 2 1 1316.37 1259.20 18.98 o -6 2 1 4543.52 4610.73 45.44 o -4 2 1 6241.15 6628.85 65.79 o -2 2 1 686.53 973.23 11.39 o 0 2 1 19026.54 20834.91 191.36 o 2 2 1 254.06 246.04 5.98 o 4 2 1 6097.26 6380.39 71.42 o 6 2 1 4684.53 4690.58 48.98 o 8 2 1 2914.11 2779.37 34.25 o 10 2 1 139.27 125.87 11.78 o 12 2 1 3148.91 3226.92 59.93 o 14 2 1 150.62 166.54 26.95 o 16 2 1 49.18 27.12 29.38 o -17 3 1 167.90 148.70 40.58 o -15 3 1 409.78 404.00 31.73 o -13 3 1 99.07 125.35 19.46 o -11 3 1 451.71 458.72 21.07 o -9 3 1 388.85 390.01 12.53 o -7 3 1 1023.01 1062.89 15.79 o -5 3 1 8040.10 7760.57 81.47 o -3 3 1 9714.25 9447.91 92.73 o -1 3 1 5095.46 5586.39 62.10 o 1 3 1 6404.88 6822.02 71.40 o 3 3 1 5069.85 4956.89 60.38 o 5 3 1 2490.89 2397.13 29.09 o 7 3 1 790.74 781.94 15.94 o 9 3 1 489.98 486.91 16.50 o 11 3 1 243.14 279.43 19.47 o 13 3 1 298.12 300.98 21.11 o 15 3 1 75.98 68.08 27.16 o -16 4 1 284.15 251.07 34.19 o -14 4 1 211.14 203.83 26.76 o -12 4 1 924.75 861.66 31.84 o -10 4 1 115.47 119.00 10.34 o -8 4 1 446.24 385.12 15.79 o -6 4 1 2760.18 2676.96 30.36 o -4 4 1 10149.50 9839.31 97.49 o -2 4 1 1909.97 1838.39 20.10 o 0 4 1 2061.36 2164.43 28.40 o 2 4 1 6180.24 6533.33 90.67 o 4 4 1 6239.14 6057.60 65.62 o 6 4 1 1362.91 1427.30 22.74 o 8 4 1 1629.82 1617.50 34.47 o 10 4 1 1079.01 1003.14 29.22 o 12 4 1 335.61 313.83 24.58 o 14 4 1 95.63 63.39 27.17 o 16 4 1 47.28 -32.87 32.87 o -15 5 1 44.71 39.45 41.73 o -13 5 1 266.46 254.84 24.56 o -11 5 1 1830.77 1777.16 45.33 o -9 5 1 219.48 235.42 13.41 o -7 5 1 836.86 850.54 18.13 o -5 5 1 333.89 295.76 10.57 o -3 5 1 1171.87 1087.96 16.63 o -1 5 1 599.17 662.24 16.48 o 1 5 1 5623.94 6008.35 73.12 o 3 5 1 1154.86 1067.45 16.82 o 5 5 1 1367.15 1406.38 21.16 o 7 5 1 1347.96 1264.10 40.27 o 9 5 1 1740.90 1697.03 54.64 o 11 5 1 449.17 453.99 26.35 o 13 5 1 317.88 303.63 28.69 o 15 5 1 212.65 179.39 32.31 o -14 6 1 22.93 -2.91 31.67 o -12 6 1 656.28 662.96 37.59 o -10 6 1 2383.55 2333.05 49.39 o -8 6 1 3.58 25.78 12.90 o -6 6 1 277.95 305.50 14.41 o -4 6 1 80.67 87.55 8.22 o -2 6 1 1916.41 1894.80 33.05 o 0 6 1 3767.36 3635.48 61.55 o 2 6 1 2825.95 2866.62 38.88 o 4 6 1 73.29 82.50 7.86 o 6 6 1 582.79 603.39 18.59 o 8 6 1 542.05 565.68 25.54 o 10 6 1 262.84 228.48 25.40 o 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