#------------------------------------------------------------------------------ #$Date: 2018-02-28 09:18:30 +0200 (Wed, 28 Feb 2018) $ #$Revision: 206693 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021046.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_2021046 _cell_angle_alpha 90.000 _cell_angle_beta 108.109 _cell_angle_gamma 90.000 _cell_length_a 11.4343 _cell_length_b 7.7435 _cell_length_c 14.5125 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8081 _cod_data_source_file fn3253S1sup3.hkl _cod_data_source_block S1 _shelx_title ' i17_dmf_0m_a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.94 _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 3311.52 2902.72 91.11 o 4 0 0 1711.75 1832.02 54.91 o 6 0 0 651.91 652.68 18.75 o 8 0 0 302.80 296.80 7.55 o 10 0 0 8.81 12.56 0.95 o 12 0 0 661.53 635.71 19.07 o 1 1 0 776.15 703.73 13.62 o 2 1 0 17382.21 16196.07 346.38 o 3 1 0 1800.95 1815.45 34.80 o 4 1 0 600.96 616.99 13.10 o 5 1 0 159.49 183.75 3.85 o 6 1 0 6.15 17.36 0.41 o 7 1 0 548.77 605.59 9.20 o 8 1 0 414.82 434.28 9.43 o 9 1 0 47.31 44.39 1.30 o 10 1 0 1094.98 1043.10 14.75 o 11 1 0 32.29 30.55 0.76 o 12 1 0 290.03 310.30 5.95 o 13 1 0 8.22 10.05 0.39 o 0 2 0 10964.79 9968.03 247.83 o 1 2 0 38787.17 31370.23 1027.74 o 2 2 0 11022.92 10887.14 236.39 o 3 2 0 121.67 153.88 3.41 o 4 2 0 15.40 28.10 0.72 o 5 2 0 48.74 56.43 1.24 o 6 2 0 920.77 877.87 13.20 o 7 2 0 267.11 282.95 6.52 o 8 2 0 5.08 8.97 0.43 o 9 2 0 241.74 266.96 6.05 o 10 2 0 268.16 256.97 3.76 o 11 2 0 15.79 12.51 0.35 o 12 2 0 81.14 88.63 1.77 o 13 2 0 188.08 161.25 3.41 o 1 3 0 3326.14 3350.37 59.05 o 2 3 0 740.78 718.95 13.68 o 3 3 0 7752.11 7805.84 109.40 o 4 3 0 250.16 296.51 3.43 o 5 3 0 87.00 71.22 1.07 o 6 3 0 688.87 702.43 11.19 o 7 3 0 275.93 294.42 6.49 o 8 3 0 14.16 12.45 0.56 o 9 3 0 521.90 508.68 6.59 o 10 3 0 95.60 98.06 1.71 o 11 3 0 0.33 1.04 0.14 o 12 3 0 381.68 416.32 7.94 o 0 4 0 975.59 1006.07 17.40 o 1 4 0 327.87 334.25 4.02 o 2 4 0 3968.96 3957.79 48.24 o 3 4 0 3389.72 3476.44 42.25 o 4 4 0 11.19 6.03 0.21 o 5 4 0 11.10 15.40 0.37 o 6 4 0 6.61 8.51 0.39 o 7 4 0 1070.18 1077.54 36.41 o 8 4 0 147.51 140.02 2.71 o 9 4 0 7.64 10.68 0.23 o 10 4 0 18.89 19.39 0.73 o 11 4 0 176.41 178.29 2.87 o 12 4 0 3.89 8.14 0.21 o 1 5 0 58.59 74.24 1.25 o 2 5 0 1568.57 1572.09 20.08 o 3 5 0 814.39 770.87 9.95 o 4 5 0 858.79 911.04 14.69 o 5 5 0 1353.69 1473.39 31.32 o 6 5 0 25.20 27.56 0.90 o 7 5 0 54.23 44.92 1.56 o 8 5 0 86.03 77.67 1.17 o 9 5 0 226.82 228.30 3.74 o 10 5 0 17.05 10.71 0.31 o 11 5 0 136.47 146.19 2.72 o 0 6 0 267.64 271.90 6.96 o 1 6 0 1.49 2.06 0.34 o 2 6 0 41.83 44.13 0.93 o 3 6 0 1258.42 1293.94 20.79 o 4 6 0 213.16 212.08 3.65 o 5 6 0 93.10 92.01 2.36 o 6 6 0 277.62 250.72 3.60 o 7 6 0 42.89 38.65 0.81 o 8 6 0 67.18 62.36 1.13 o 9 6 0 405.67 420.27 7.27 o 10 6 0 4.22 2.39 0.15 o 1 7 0 192.27 191.15 4.18 o 2 7 0 174.65 173.74 2.37 o 3 7 0 31.37 29.50 0.53 o 4 7 0 9.32 8.23 0.29 o 5 7 0 804.59 784.03 12.67 o 6 7 0 106.21 109.54 1.88 o 7 7 0 86.21 85.83 1.55 o 8 7 0 1.61 1.66 0.14 o 9 7 0 28.32 29.56 0.87 o 0 8 0 286.70 316.36 8.13 o 1 8 0 0.08 0.34 0.16 o 2 8 0 298.30 317.07 5.74 o 3 8 0 31.12 37.68 0.87 o 4 8 0 34.35 34.71 0.79 o 5 8 0 293.23 260.79 4.27 o 6 8 0 125.39 120.03 2.15 o 7 8 0 8.08 5.29 0.19 o 1 9 0 21.19 25.16 0.59 o 2 9 0 4.57 5.32 0.23 o 3 9 0 0.18 0.63 0.14 o 4 9 0 49.99 41.59 0.92 o -13 0 1 566.11 583.78 24.07 o -11 0 1 267.09 265.55 5.84 o -9 0 1 404.03 422.05 10.64 o -7 0 1 2796.82 3023.54 81.38 o -5 0 1 2336.78 2495.03 254.78 o -1 0 1 1028.15 1006.92 30.05 o 1 0 1 3940.21 3888.35 97.39 o 3 0 1 587.26 681.35 37.83 o 5 0 1 2018.79 2148.87 49.11 o 7 0 1 561.88 710.08 17.54 o 9 0 1 55.91 59.31 2.28 o 11 0 1 439.59 406.25 12.97 o 13 0 1 182.14 187.19 7.68 o -13 1 1 213.90 205.25 4.44 o -12 1 1 143.82 143.65 2.78 o -11 1 1 28.85 28.19 0.62 o -10 1 1 133.50 141.28 3.36 o -9 1 1 226.08 229.43 5.16 o -8 1 1 86.57 104.14 2.56 o -7 1 1 14.99 27.61 0.68 o -6 1 1 374.71 388.18 7.90 o -5 1 1 10.45 15.10 0.55 o -4 1 1 35.48 33.73 1.88 o -3 1 1 162.61 179.89 5.35 o -2 1 1 207.77 225.70 5.69 o -1 1 1 3628.91 3592.76 64.24 o 0 1 1 62.86 61.84 1.11 o 1 1 1 1004.45 1053.07 19.69 o 2 1 1 1008.35 999.61 17.44 o 3 1 1 309.13 338.20 5.92 o 4 1 1 301.26 347.86 6.72 o 5 1 1 6845.00 7371.27 110.62 o 6 1 1 356.58 387.71 5.61 o 7 1 1 841.53 840.99 13.58 o 8 1 1 24.95 26.05 0.79 o 9 1 1 367.75 372.89 8.23 o 10 1 1 4.81 6.53 0.23 o 11 1 1 371.40 355.01 5.69 o 12 1 1 26.05 30.33 0.75 o 13 1 1 215.52 196.45 4.86 o -13 2 1 186.64 190.08 4.73 o -12 2 1 10.06 11.47 0.32 o -11 2 1 159.94 167.25 3.23 o -10 2 1 0.12 0.51 0.15 o -9 2 1 619.16 679.62 14.68 o -8 2 1 90.05 100.49 2.92 o -7 2 1 1272.28 1297.90 20.79 o -6 2 1 458.15 511.85 8.21 o -5 2 1 169.15 151.40 2.07 o -4 2 1 1100.97 1145.98 24.28 o -3 2 1 76.53 70.50 1.71 o -2 2 1 3784.86 3940.73 84.74 o -1 2 1 65.60 57.13 0.99 o 0 2 1 1064.78 1011.64 17.78 o 1 2 1 558.53 507.34 7.60 o 2 2 1 3444.36 3391.56 64.37 o 3 2 1 1955.31 2057.30 43.81 o 4 2 1 283.52 287.15 4.15 o 5 2 1 54.33 65.15 1.24 o 6 2 1 313.83 412.18 7.60 o 7 2 1 10.22 7.73 0.45 o 8 2 1 586.13 649.79 12.55 o 9 2 1 79.46 73.37 1.73 o 10 2 1 377.94 363.57 5.00 o 11 2 1 117.82 119.81 2.16 o 12 2 1 13.73 19.04 0.51 o -12 3 1 271.80 297.93 5.65 o -11 3 1 44.72 47.20 1.19 o -10 3 1 619.72 619.59 8.36 o -9 3 1 33.54 39.03 1.07 o -8 3 1 70.64 71.42 1.69 o -7 3 1 239.93 224.46 5.19 o -6 3 1 32.30 31.09 0.68 o -5 3 1 168.08 191.72 2.39 o -4 3 1 629.21 631.06 7.59 o -3 3 1 26.32 26.43 0.51 o -2 3 1 3268.86 3109.74 59.23 o -1 3 1 2768.52 2736.58 47.15 o 0 3 1 605.25 606.75 10.54 o 1 3 1 133.02 118.28 2.20 o 2 3 1 27.99 26.01 0.67 o 3 3 1 373.76 405.04 5.52 o 4 3 1 2940.25 3201.82 42.73 o 5 3 1 288.35 305.99 4.25 o 6 3 1 724.81 794.91 12.83 o 7 3 1 917.99 1064.46 36.92 o 8 3 1 115.33 125.49 3.00 o 9 3 1 252.21 249.72 3.64 o 10 3 1 42.38 51.58 1.17 o 11 3 1 101.82 94.52 1.83 o 12 3 1 2.01 2.28 0.16 o -12 4 1 16.87 17.65 0.46 o -11 4 1 48.21 54.16 1.00 o -10 4 1 98.03 104.45 1.91 o -9 4 1 212.96 214.56 3.57 o -8 4 1 20.25 22.05 0.71 o -7 4 1 0.53 1.29 0.21 o -6 4 1 735.87 759.09 12.29 o -5 4 1 156.83 164.54 2.10 o -4 4 1 1086.56 1073.34 12.63 o -3 4 1 665.34 671.37 8.29 o -2 4 1 486.99 452.07 5.63 o -1 4 1 1423.43 1443.58 16.91 o 0 4 1 480.28 438.40 5.44 o 1 4 1 566.49 596.12 7.35 o 2 4 1 2696.72 2688.69 32.64 o 3 4 1 186.90 168.93 2.21 o 4 4 1 46.03 72.49 1.37 o 5 4 1 16.22 13.92 0.37 o 6 4 1 303.44 278.28 5.06 o 7 4 1 196.13 190.62 6.57 o 8 4 1 607.70 572.27 9.07 o 9 4 1 28.93 25.52 0.43 o 10 4 1 229.50 249.83 4.34 o 11 4 1 4.12 2.67 0.14 o -11 5 1 0.05 0.00 0.15 o -10 5 1 416.39 439.80 7.53 o -9 5 1 55.05 51.33 1.00 o -8 5 1 329.38 305.15 4.42 o -7 5 1 39.49 40.13 1.33 o -6 5 1 67.18 69.52 1.85 o -5 5 1 0.12 0.43 0.15 o -4 5 1 764.54 819.44 12.35 o -3 5 1 656.68 635.11 8.23 o -2 5 1 2527.58 2552.67 31.06 o -1 5 1 32.49 23.26 0.50 o 0 5 1 11.98 16.86 0.37 o 1 5 1 56.73 62.41 1.08 o 2 5 1 625.26 650.17 8.83 o 3 5 1 614.54 648.75 8.82 o 4 5 1 116.58 120.58 3.09 o 5 5 1 496.35 540.14 11.69 o 6 5 1 6.21 5.46 0.68 o 7 5 1 71.46 68.87 1.67 o 8 5 1 236.83 233.93 3.59 o 9 5 1 108.62 103.25 1.69 o 10 5 1 5.89 8.38 0.28 o 11 5 1 45.34 46.03 0.84 o -10 6 1 0.14 0.34 0.14 o -9 6 1 142.28 145.35 2.53 o -8 6 1 51.46 49.91 1.00 o -7 6 1 20.39 18.71 0.57 o -6 6 1 90.35 86.83 1.31 o -5 6 1 198.91 193.63 3.64 o -4 6 1 1506.23 1501.63 24.05 o -3 6 1 19.31 21.88 0.57 o -2 6 1 56.16 61.05 1.13 o -1 6 1 1.84 1.22 0.16 o 0 6 1 904.48 947.41 18.07 o 1 6 1 43.86 45.57 1.19 o 2 6 1 232.20 235.73 4.02 o 3 6 1 220.70 237.17 4.03 o 4 6 1 555.97 545.67 10.62 o 5 6 1 75.13 70.40 1.13 o 6 6 1 143.57 122.03 1.78 o 7 6 1 147.38 143.29 2.55 o 8 6 1 170.97 175.20 3.09 o 9 6 1 17.55 17.68 0.46 o 10 6 1 110.79 119.32 2.61 o -9 7 1 45.90 49.93 1.09 o -8 7 1 100.17 104.09 1.86 o -7 7 1 34.41 29.37 0.59 o -6 7 1 120.00 126.69 2.01 o -5 7 1 37.15 32.07 0.66 o -4 7 1 1167.09 1113.22 13.63 o -3 7 1 45.39 41.65 0.68 o -2 7 1 19.36 20.57 0.46 o -1 7 1 463.03 461.83 7.15 o 0 7 1 75.74 72.78 1.74 o 1 7 1 43.25 45.74 0.71 o 2 7 1 274.44 288.68 3.57 o 3 7 1 264.08 254.35 3.28 o 4 7 1 22.68 22.93 0.46 o 5 7 1 153.11 148.60 2.73 o 6 7 1 38.42 35.09 0.72 o 7 7 1 86.49 84.38 1.53 o 8 7 1 4.32 3.01 0.16 o -7 8 1 209.52 207.48 3.62 o -6 8 1 333.66 288.16 5.12 o -5 8 1 293.15 275.00 4.23 o -4 8 1 0.59 0.66 0.15 o -3 8 1 141.02 135.63 2.60 o -2 8 1 50.98 54.73 1.23 o -1 8 1 110.62 115.64 2.11 o 0 8 1 104.17 121.12 2.24 o 1 8 1 2.63 3.37 0.22 o 2 8 1 39.95 43.25 0.85 o 3 8 1 0.03 0.25 0.15 o 4 8 1 268.23 273.64 5.38 o 5 8 1 4.95 5.62 0.20 o 6 8 1 117.91 122.43 2.64 o 7 8 1 25.60 22.70 0.64 o -4 9 1 93.54 85.99 1.58 o -3 9 1 204.38 228.71 4.10 o -2 9 1 0.20 0.28 0.14 o -1 9 1 51.28 56.34 1.08 o 0 9 1 103.79 106.32 2.03 o 1 9 1 42.25 45.06 0.92 o 2 9 1 25.65 25.18 0.59 o 3 9 1 192.05 200.73 4.94 o 4 9 1 7.66 6.65 0.27 o -12 0 2 122.46 123.24 3.86 o -10 0 2 8.79 11.61 1.71 o -8 0 2 76.76 68.72 1.75 o -6 0 2 587.63 633.37 21.29 o -4 0 2 1552.51 1464.42 50.31 o -2 0 2 46.38 45.53 1.18 o 0 0 2 1232.94 1205.52 36.08 o 2 0 2 14.22 25.90 0.68 o 4 0 2 220.76 217.98 4.78 o 6 0 2 2690.40 2796.52 44.57 o 8 0 2 1458.28 1359.39 33.31 o 10 0 2 17.65 21.73 0.59 o 12 0 2 98.98 106.02 3.38 o -13 1 2 1.58 1.97 0.17 o -12 1 2 10.90 12.43 0.37 o -11 1 2 147.94 155.90 2.35 o -10 1 2 720.24 748.30 16.09 o -9 1 2 0.08 0.80 0.25 o -8 1 2 1523.48 1525.08 26.48 o -7 1 2 3.23 3.12 0.26 o -6 1 2 1711.59 1670.56 30.20 o -5 1 2 8.57 13.53 0.48 o -4 1 2 4990.33 4662.56 251.69 o -3 1 2 1376.63 1394.64 29.57 o -2 1 2 10686.35 10094.73 178.03 o -1 1 2 4602.17 4239.92 75.22 o 0 1 2 1291.21 1310.71 39.59 o 1 1 2 1.71 3.54 0.13 o 2 1 2 221.99 203.65 3.60 o 3 1 2 815.05 801.63 15.14 o 4 1 2 75.28 101.43 1.75 o 5 1 2 163.79 170.98 3.42 o 6 1 2 457.58 468.02 6.79 o 7 1 2 848.55 859.81 12.96 o 8 1 2 32.25 27.52 0.75 o 9 1 2 126.73 113.31 2.81 o 10 1 2 276.82 239.22 3.01 o 11 1 2 484.87 461.04 7.37 o 12 1 2 317.73 309.15 5.36 o -13 2 2 87.08 91.86 2.36 o -12 2 2 127.08 133.02 2.60 o -11 2 2 119.96 116.92 2.32 o -10 2 2 42.67 39.00 0.79 o -9 2 2 52.04 56.36 1.57 o -8 2 2 17.92 14.37 0.65 o -7 2 2 910.48 864.89 13.06 o -6 2 2 119.76 106.60 1.62 o -5 2 2 129.33 122.44 1.85 o -4 2 2 439.02 479.36 10.37 o -3 2 2 1296.99 1288.80 27.31 o -2 2 2 1334.40 1315.41 27.82 o -1 2 2 2.56 1.12 0.15 o 0 2 2 660.56 640.32 10.21 o 1 2 2 366.84 429.77 6.97 o 2 2 2 26.85 25.13 0.56 o 3 2 2 355.30 382.72 8.23 o 4 2 2 2008.99 2140.27 31.29 o 5 2 2 608.74 671.39 10.17 o 6 2 2 769.95 766.91 12.79 o 7 2 2 81.32 62.49 1.45 o 8 2 2 548.79 544.24 10.59 o 9 2 2 169.97 146.41 2.23 o 10 2 2 67.36 77.32 1.41 o 11 2 2 17.08 18.27 0.46 o 12 2 2 85.97 89.90 1.80 o -13 3 2 26.29 30.33 0.68 o -12 3 2 46.74 53.31 1.09 o -11 3 2 225.68 231.19 4.99 o -10 3 2 78.50 75.34 1.31 o -9 3 2 82.62 87.80 2.29 o -8 3 2 670.80 658.57 12.67 o -7 3 2 1.37 1.80 0.21 o -6 3 2 849.94 762.38 9.04 o -5 3 2 223.60 252.71 3.22 o -4 3 2 2934.73 3055.10 38.83 o -3 3 2 624.74 597.57 8.73 o -2 3 2 149.53 140.86 2.84 o -1 3 2 246.21 283.90 5.04 o 0 3 2 917.14 886.63 18.80 o 1 3 2 2053.29 2075.12 36.23 o 2 3 2 14.30 6.05 0.23 o 3 3 2 857.95 827.68 10.58 o 4 3 2 88.40 97.30 1.44 o 5 3 2 518.75 454.72 6.21 o 6 3 2 67.23 75.66 1.57 o 7 3 2 48.21 57.55 1.90 o 8 3 2 958.12 947.46 20.55 o 9 3 2 365.11 378.49 4.94 o 10 3 2 131.44 122.83 2.41 o 11 3 2 640.73 635.16 10.17 o 12 3 2 11.01 10.74 0.31 o -12 4 2 5.32 7.94 0.33 o -11 4 2 421.91 426.14 8.09 o -10 4 2 0.07 0.23 0.14 o -9 4 2 39.54 43.77 0.66 o -8 4 2 108.81 104.64 2.31 o -7 4 2 171.94 167.59 4.02 o -6 4 2 155.48 133.71 2.08 o -5 4 2 1631.56 1619.63 19.00 o -4 4 2 12.98 11.94 0.31 o -3 4 2 85.17 110.14 1.58 o -2 4 2 301.95 296.34 3.74 o -1 4 2 496.34 466.66 5.79 o 0 4 2 13.90 11.29 0.28 o 1 4 2 722.57 682.23 8.79 o 2 4 2 31.30 26.38 0.47 o 3 4 2 1944.73 1947.20 29.04 o 4 4 2 272.06 298.58 4.64 o 5 4 2 91.72 83.82 1.71 o 6 4 2 318.47 267.89 6.05 o 7 4 2 59.85 54.81 1.52 o 8 4 2 3.62 1.99 0.14 o 9 4 2 27.54 19.89 0.48 o 10 4 2 69.87 65.54 1.23 o 11 4 2 0.96 0.68 0.15 o -11 5 2 281.50 289.20 6.14 o -10 5 2 0.09 0.73 0.13 o -9 5 2 159.73 153.80 2.78 o -8 5 2 61.93 57.10 0.98 o -7 5 2 11.59 12.74 0.52 o -6 5 2 289.19 295.12 4.96 o -5 5 2 6.31 10.47 0.42 o -4 5 2 27.44 29.64 0.72 o -3 5 2 263.36 287.20 3.84 o -2 5 2 354.27 337.40 4.46 o -1 5 2 631.79 615.36 7.98 o 0 5 2 78.53 77.36 1.13 o 1 5 2 900.76 922.49 13.14 o 2 5 2 41.30 36.82 0.76 o 3 5 2 576.94 536.12 9.40 o 4 5 2 0.06 0.44 0.19 o 5 5 2 284.59 274.11 6.13 o 6 5 2 237.61 222.00 5.32 o 7 5 2 18.41 21.65 0.46 o 8 5 2 21.15 22.57 0.49 o 9 5 2 977.03 960.72 18.37 o 10 5 2 0.17 0.11 0.14 o -10 6 2 0.18 0.51 0.14 o -9 6 2 118.65 124.19 2.25 o -8 6 2 31.89 32.13 0.74 o -7 6 2 44.25 46.47 0.78 o -6 6 2 124.78 117.55 1.51 o -5 6 2 165.94 162.67 2.89 o -4 6 2 577.77 594.09 9.73 o -3 6 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