#------------------------------------------------------------------------------ #$Date: 2016-11-24 03:46:45 +0200 (Thu, 24 Nov 2016) $ #$Revision: 188653 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020678.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_2020678 _cell_angle_alpha 90.000 _cell_angle_beta 122.934 _cell_angle_gamma 90.000 _cell_length_a 31.6334 _cell_length_b 13.4541 _cell_length_c 17.4672 _exptl_crystal_F_000 2680.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file qs3059CompoundIIsup3.hkl _cod_data_source_block CompoundII _shelx_title ' jr83new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.89 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 133480.55 118851.53 3785.59 o 4 0 0 2426.86 2175.10 34.44 o 6 0 0 8038.20 8606.14 116.23 o 8 0 0 339.26 244.37 41.44 o 10 0 0 489.86 751.98 72.05 o 12 0 0 8511.33 8636.07 146.68 o 14 0 0 2226.82 1897.87 123.39 o 16 0 0 10431.90 10434.53 182.51 o 18 0 0 12589.14 12699.44 215.29 o 20 0 0 10288.13 9972.42 197.43 o 22 0 0 969.98 1004.85 182.12 o 24 0 0 782.75 899.68 110.01 o 26 0 0 7429.52 7433.31 248.44 o 28 0 0 786.27 738.35 133.32 o 30 0 0 3972.97 3863.34 224.41 o 32 0 0 551.82 621.71 271.03 o 1 1 0 5115.09 4374.76 36.34 o 3 1 0 955.16 1050.38 26.40 o 5 1 0 41965.45 39967.67 220.77 o 7 1 0 11521.37 11392.57 93.89 o 9 1 0 2717.58 2726.33 51.03 o 11 1 0 5582.06 6237.64 83.09 o 13 1 0 57.86 154.51 25.99 o 15 1 0 48.17 20.71 23.66 o 17 1 0 506.52 455.45 38.32 o 19 1 0 4079.90 3903.08 84.51 o 21 1 0 439.45 476.20 50.54 o 23 1 0 0.60 -35.89 35.89 o 25 1 0 48.70 7.88 48.05 o 27 1 0 60.61 18.34 53.34 o 29 1 0 422.66 321.27 62.08 o 31 1 0 433.28 286.87 71.93 o 33 1 0 368.99 431.74 96.74 o 0 2 0 0.03 -11.27 11.27 o 2 2 0 7054.73 6901.49 62.02 o 4 2 0 3835.51 3366.02 50.75 o 6 2 0 657.01 551.77 28.63 o 8 2 0 467.59 380.46 28.32 o 10 2 0 1844.91 2028.82 56.66 o 12 2 0 701.94 778.09 37.11 o 14 2 0 194.89 240.19 27.55 o 16 2 0 2.41 0.95 21.44 o 18 2 0 269.70 223.13 31.54 o 20 2 0 487.57 599.58 58.86 o 22 2 0 51.88 12.89 43.61 o 24 2 0 5188.55 5004.18 135.46 o 26 2 0 665.14 700.20 74.98 o 28 2 0 408.18 483.03 87.11 o 30 2 0 1587.45 1706.05 136.77 o 32 2 0 320.28 358.86 97.33 o 1 3 0 961.66 1045.76 42.26 o 3 3 0 6957.94 6570.13 94.13 o 5 3 0 161.10 109.52 18.83 o 7 3 0 426.15 504.05 52.64 o 9 3 0 90.31 125.73 24.14 o 11 3 0 6183.66 6494.47 95.19 o 13 3 0 4.16 -5.16 37.69 o 15 3 0 34.15 27.73 27.34 o 17 3 0 97.04 102.68 32.81 o 19 3 0 4046.35 3830.00 100.43 o 21 3 0 542.06 461.69 56.84 o 23 3 0 2100.86 1926.53 99.21 o 25 3 0 0.03 18.00 42.00 o 27 3 0 34.88 48.15 53.66 o 29 3 0 233.51 195.21 57.77 o 31 3 0 278.42 167.44 56.42 o 0 4 0 81684.39 78616.83 813.53 o 2 4 0 35039.70 34375.54 265.29 o 4 4 0 3772.59 3587.82 46.69 o 6 4 0 738.41 795.96 32.37 o 8 4 0 3162.98 2808.83 60.33 o 10 4 0 5315.24 5779.97 94.78 o 12 4 0 21863.28 21500.30 311.26 o 14 4 0 1550.85 1649.75 81.99 o 16 4 0 3.23 50.12 33.25 o 18 4 0 1036.21 1001.15 62.05 o 20 4 0 1486.36 1507.28 77.85 o 22 4 0 3659.63 3598.42 124.02 o 24 4 0 2010.23 1974.99 97.26 o 26 4 0 1687.35 1633.01 101.93 o 28 4 0 581.63 663.26 74.72 o 30 4 0 243.86 291.77 68.73 o 32 4 0 138.09 188.40 83.14 o 1 5 0 308.57 268.80 25.31 o 3 5 0 10113.76 10118.24 114.09 o 5 5 0 8318.99 6938.19 171.19 o 7 5 0 2674.99 3199.27 58.82 o 9 5 0 1068.86 1334.86 58.81 o 11 5 0 62.29 37.63 25.04 o 13 5 0 4.09 -10.37 23.91 o 15 5 0 165.82 116.31 29.52 o 17 5 0 1243.09 1277.66 67.41 o 19 5 0 326.69 256.22 44.96 o 21 5 0 952.19 995.58 69.38 o 23 5 0 107.30 140.48 50.38 o 25 5 0 10.62 25.12 41.43 o 27 5 0 879.69 646.41 70.25 o 29 5 0 14.03 55.08 59.32 o 31 5 0 65.74 21.69 77.20 o 0 6 0 1137.02 1287.44 65.87 o 2 6 0 597.48 635.80 42.57 o 4 6 0 6267.75 7038.77 96.67 o 6 6 0 893.99 971.87 48.01 o 8 6 0 4849.48 4250.03 72.58 o 10 6 0 2008.62 2214.94 64.24 o 12 6 0 684.49 718.82 50.67 o 14 6 0 2187.04 2143.44 82.01 o 16 6 0 442.06 583.95 47.89 o 18 6 0 385.89 276.53 41.04 o 20 6 0 7.86 96.41 45.25 o 22 6 0 828.80 707.49 70.37 o 24 6 0 59.39 -11.30 48.96 o 26 6 0 134.93 -17.61 60.63 o 28 6 0 909.52 990.10 94.70 o 30 6 0 25.93 76.66 72.67 o 1 7 0 19.49 -6.54 17.10 o 3 7 0 1888.91 1944.60 59.78 o 5 7 0 482.74 440.78 38.34 o 7 7 0 102.85 101.31 27.47 o 9 7 0 9.64 32.04 20.14 o 11 7 0 2108.97 1959.81 81.26 o 13 7 0 202.33 265.93 36.65 o 15 7 0 1230.38 1282.12 71.15 o 17 7 0 72.06 29.46 35.33 o 19 7 0 96.28 109.73 44.79 o 21 7 0 73.14 16.57 53.41 o 23 7 0 26.47 88.14 49.78 o 25 7 0 216.11 174.44 56.18 o 27 7 0 213.15 199.31 83.68 o 29 7 0 255.04 273.20 79.75 o 0 8 0 2082.89 2214.33 78.14 o 2 8 0 289.02 271.21 33.34 o 4 8 0 2175.19 2042.75 71.46 o 6 8 0 7748.85 7644.50 131.46 o 8 8 0 6854.47 6834.85 117.40 o 10 8 0 558.25 499.80 44.09 o 12 8 0 143.39 179.15 41.64 o 14 8 0 1.56 20.46 35.35 o 16 8 0 287.34 291.11 47.56 o 18 8 0 21.67 -16.19 38.94 o 20 8 0 783.12 765.11 69.19 o 22 8 0 107.28 127.39 51.88 o 24 8 0 1660.14 1524.43 249.56 o 26 8 0 30.41 -2.28 50.99 o 28 8 0 0.13 110.94 66.75 o 1 9 0 233.00 260.50 28.16 o 3 9 0 1514.05 1702.43 75.21 o 5 9 0 110.04 19.00 28.72 o 7 9 0 335.33 337.39 46.06 o 9 9 0 294.41 279.76 39.52 o 11 9 0 113.90 88.38 41.72 o 13 9 0 17.93 -31.99 39.19 o 15 9 0 15.82 -12.21 38.60 o 17 9 0 228.65 302.03 52.76 o 19 9 0 118.20 139.88 54.12 o 21 9 0 619.67 597.88 68.71 o 23 9 0 470.61 367.02 75.22 o 25 9 0 213.31 169.66 60.18 o 27 9 0 15.08 -43.57 53.38 o 0 10 0 5928.27 5156.24 202.31 o 2 10 0 11031.44 10534.09 153.92 o 4 10 0 6385.55 6227.53 113.74 o 6 10 0 4302.61 4299.36 104.27 o 8 10 0 0.31 -23.88 33.77 o 10 10 0 511.11 319.00 56.41 o 12 10 0 680.41 577.76 63.36 o 14 10 0 772.40 566.64 83.45 o 16 10 0 216.29 -4.61 72.34 o 18 10 0 155.08 105.89 48.82 o 20 10 0 615.12 624.65 69.42 o 22 10 0 405.59 507.46 122.17 o 24 10 0 31.50 1.45 46.12 o 26 10 0 4.15 12.79 58.29 o 1 11 0 3732.73 3839.18 118.80 o 3 11 0 797.06 925.19 73.76 o 5 11 0 3.91 65.82 42.94 o 7 11 0 261.23 226.24 50.28 o 9 11 0 102.96 97.05 42.15 o 11 11 0 0.57 -12.50 42.51 o 13 11 0 200.21 137.70 53.62 o 15 11 0 1525.79 1359.59 92.03 o 17 11 0 1327.28 1295.76 114.15 o 19 11 0 68.70 76.44 72.01 o 21 11 0 29.07 149.17 55.21 o 23 11 0 112.21 30.67 61.13 o 25 11 0 92.51 160.42 63.87 o 0 12 0 5020.82 4968.98 199.62 o 2 12 0 176.79 119.72 46.49 o 4 12 0 295.37 259.95 57.29 o 6 12 0 1785.72 1718.94 115.46 o 8 12 0 271.19 326.62 74.48 o 10 12 0 47.39 46.09 50.67 o 12 12 0 1.37 -25.25 41.02 o 14 12 0 30.24 33.23 44.41 o 16 12 0 179.62 136.90 53.11 o 18 12 0 1225.23 1469.31 95.28 o 20 12 0 2189.63 2492.22 124.86 o 22 12 0 91.06 84.27 67.39 o 1 13 0 698.44 680.53 68.53 o 3 13 0 4139.36 4374.53 134.40 o 5 13 0 1.33 32.02 52.00 o 7 13 0 1443.81 1566.47 126.34 o 9 13 0 541.38 483.99 75.36 o 11 13 0 24.53 10.50 54.38 o 13 13 0 0.01 -11.10 51.99 o 15 13 0 250.82 280.52 72.59 o 17 13 0 203.21 167.92 108.97 o 19 13 0 143.22 172.24 82.05 o 21 13 0 0.49 35.32 51.37 o 0 14 0 55.64 145.58 93.14 o 2 14 0 354.14 392.64 64.50 o 4 14 0 8.76 -45.03 45.03 o 6 14 0 136.32 98.11 69.09 o 8 14 0 30.71 -3.14 54.95 o 10 14 0 232.48 321.37 107.93 o 12 14 0 6.69 -54.62 61.26 o 14 14 0 350.57 361.77 88.49 o 16 14 0 603.10 686.54 123.70 o 18 14 0 83.19 -46.51 52.34 o 1 15 0 142.42 209.81 60.59 o 3 15 0 852.84 669.86 89.59 o 5 15 0 23.94 -53.06 53.06 o 7 15 0 60.80 -41.29 73.12 o 9 15 0 557.56 639.48 110.21 o 11 15 0 439.96 366.38 78.96 o 13 15 0 97.56 174.97 79.13 o 15 15 0 146.75 116.60 67.24 o 0 16 0 41.56 -65.75 65.75 o 2 16 0 68.86 0.93 59.87 o 4 16 0 267.25 121.58 107.29 o 6 16 0 38.73 16.26 63.86 o 8 16 0 194.98 215.55 74.26 o 10 16 0 0.97 -72.66 110.11 o -33 1 1 49.78 116.48 66.68 o -31 1 1 998.20 1184.48 94.13 o -29 1 1 516.67 566.39 72.23 o -27 1 1 5524.76 5283.28 149.65 o -25 1 1 2406.26 2662.03 119.46 o -23 1 1 3032.38 2751.04 97.38 o -21 1 1 156.55 157.74 37.81 o -19 1 1 3861.40 3455.26 87.11 o -17 1 1 3387.08 3326.64 72.32 o -15 1 1 1519.64 1094.06 46.79 o -13 1 1 1290.18 1047.25 37.17 o -11 1 1 1520.11 1452.91 40.45 o -9 1 1 11375.41 10644.51 168.10 o -7 1 1 14054.52 13745.82 102.63 o -5 1 1 16571.47 17073.83 111.10 o -3 1 1 1114.24 1180.82 25.18 o -1 1 1 99119.16 96501.65 706.14 o 1 1 1 31151.65 30705.87 167.08 o 3 1 1 53037.82 49417.09 503.03 o 5 1 1 861.96 912.03 59.69 o 7 1 1 1308.31 1125.98 45.24 o 9 1 1 18868.35 19362.64 164.59 o 11 1 1 660.84 681.20 36.19 o 13 1 1 812.33 870.50 43.05 o 15 1 1 4709.40 4867.36 85.79 o 17 1 1 50.81 49.57 26.90 o 19 1 1 1394.54 1491.47 73.53 o 21 1 1 710.06 745.73 61.49 o 23 1 1 1978.91 2058.79 105.14 o 25 1 1 35.07 69.04 54.64 o 27 1 1 1297.55 1144.03 90.50 o 29 1 1 424.19 469.94 78.66 o 31 1 1 2916.58 3534.04 178.70 o -32 2 1 245.13 260.25 78.63 o -30 2 1 903.58 870.53 103.08 o -28 2 1 1021.26 1195.26 107.81 o -26 2 1 253.45 240.99 54.90 o -24 2 1 678.07 717.89 60.17 o -22 2 1 1799.55 1905.02 85.55 o -20 2 1 2286.75 2343.61 108.82 o -18 2 1 234.47 345.82 34.03 o -16 2 1 465.93 478.53 34.18 o -14 2 1 3046.12 3284.92 64.56 o -12 2 1 5857.76 6335.72 88.68 o -10 2 1 1308.19 1162.74 37.55 o -8 2 1 45.80 68.78 15.82 o -6 2 1 27369.31 27822.25 187.21 o -4 2 1 128.63 206.29 16.83 o -2 2 1 2455.39 2329.16 28.65 o 0 2 1 10868.80 10794.94 69.52 o 2 2 1 21371.71 20644.88 150.65 o 4 2 1 12068.92 11344.64 104.13 o 6 2 1 758.98 947.44 46.52 o 8 2 1 1283.62 1434.07 79.55 o 10 2 1 18136.85 17891.93 181.58 o 12 2 1 1233.82 1398.05 51.22 o 14 2 1 2.84 24.63 29.36 o 16 2 1 133.75 178.49 29.74 o 18 2 1 911.29 1008.96 62.74 o 20 2 1 198.21 222.23 47.96 o 22 2 1 537.00 417.77 55.02 o 24 2 1 123.66 163.71 53.75 o 26 2 1 0.06 45.23 73.51 o 28 2 1 707.21 799.30 89.73 o 30 2 1 17.30 150.55 69.79 o -33 3 1 458.88 825.07 103.77 o -31 3 1 926.97 986.79 98.93 o -29 3 1 7.87 -39.59 39.59 o -27 3 1 0.80 -15.33 43.23 o -25 3 1 21.02 -38.14 38.14 o -23 3 1 821.66 892.05 72.04 o -21 3 1 438.24 617.05 54.69 o -19 3 1 4068.48 4048.58 98.87 o -17 3 1 4717.72 4659.86 83.74 o -15 3 1 3.35 -3.42 17.17 o -13 3 1 9.47 20.19 17.34 o -11 3 1 3225.80 3305.39 55.37 o -9 3 1 2522.81 2569.71 68.02 o -7 3 1 636.93 852.67 37.55 o -5 3 1 1125.68 1043.24 33.23 o -3 3 1 6264.31 5821.18 63.30 o -1 3 1 5718.89 4939.47 51.95 o 1 3 1 108165.27 106979.17 929.86 o 3 3 1 13850.10 13299.09 112.26 o 5 3 1 31188.03 31218.10 245.74 o 7 3 1 2194.71 1905.15 53.29 o 9 3 1 20673.04 19075.26 188.16 o 11 3 1 22213.45 23212.89 266.73 o 13 3 1 3613.11 4343.07 91.15 o 15 3 1 570.59 605.15 47.54 o 17 3 1 631.54 493.22 48.29 o 19 3 1 3541.75 3340.86 125.14 o 21 3 1 28.23 33.61 39.67 o 23 3 1 42.99 -41.98 41.98 o 25 3 1 11.12 29.53 46.70 o 27 3 1 114.96 126.63 65.16 o 29 3 1 4.36 -20.63 47.75 o 31 3 1 541.16 597.01 76.04 o -32 4 1 635.84 733.05 91.68 o -30 4 1 1103.94 1243.13 120.08 o -28 4 1 197.07 137.27 51.40 o -26 4 1 171.82 198.17 49.05 o -24 4 1 741.12 750.57 72.22 o -22 4 1 0.02 13.98 51.93 o -20 4 1 2739.43 3159.13 111.78 o -18 4 1 117.49 51.47 32.21 o -16 4 1 2913.69 2910.12 75.03 o -14 4 1 340.73 327.77 40.08 o -12 4 1 846.39 839.17 43.53 o -10 4 1 35741.98 37905.88 521.72 o -8 4 1 277.29 398.07 27.11 o -6 4 1 2098.56 2362.48 47.90 o -4 4 1 2286.81 2379.91 54.66 o -2 4 1 3109.23 2625.35 46.07 o 0 4 1 45.37 37.26 19.70 o 2 4 1 5532.89 5086.80 69.85 o 4 4 1 6487.19 6828.75 72.01 o 6 4 1 1231.35 1151.94 38.71 o 8 4 1 11276.02 11780.42 162.80 o 10 4 1 4251.51 4538.25 82.49 o 12 4 1 83.24 136.30 30.30 o 14 4 1 459.64 515.66 62.50 o 16 4 1 455.28 463.77 46.36 o 18 4 1 546.03 461.12 55.38 o 20 4 1 1710.19 1792.64 94.00 o 22 4 1 5021.15 5042.26 138.17 o 24 4 1 1091.48 1179.24 81.01 o 26 4 1 819.94 745.17 76.99 o 28 4 1 758.37 1027.45 91.89 o 30 4 1 115.92 171.85 56.76 o -31 5 1 951.59 1018.52 115.11 o -29 5 1 5500.21 5529.13 162.23 o -27 5 1 11292.33 11307.38 200.14 o -25 5 1 7741.12 7741.49 159.76 o -23 5 1 6966.86 7045.30 147.44 o -21 5 1 4285.35 4650.46 188.75 o -19 5 1 288.24 362.88 46.33 o -17 5 1 107.82 132.39 34.48 o -15 5 1 4518.24 4594.66 91.55 o -13 5 1 1784.21 1675.57 63.69 o -11 5 1 911.94 1273.60 67.43 o -9 5 1 17359.74 18738.10 243.55 o -7 5 1 28776.82 27922.77 332.14 o -5 5 1 245.41 269.42 25.63 o -3 5 1 2958.15 3683.67 52.58 o -1 5 1 11747.71 11742.84 112.46 o 1 5 1 3353.61 3301.38 64.54 o 3 5 1 8929.42 7834.45 102.83 o 5 5 1 1806.97 1565.97 43.73 o 7 5 1 5474.17 5162.76 75.00 o 9 5 1 1130.14 870.62 53.66 o 11 5 1 529.84 557.82 47.95 o 13 5 1 3608.42 3117.92 77.66 o 15 5 1 265.12 206.09 34.66 o 17 5 1 0.04 -32.66 32.66 o 19 5 1 2085.03 2036.45 91.31 o 21 5 1 1.89 -42.39 68.03 o 23 5 1 1642.25 1771.37 93.93 o 25 5 1 1504.99 1422.11 98.65 o 27 5 1 191.87 178.62 59.41 o 29 5 1 346.00 242.44 119.68 o -30 6 1 39.10 121.08 75.67 o -28 6 1 0.13 -38.21 47.54 o -26 6 1 837.33 984.05 86.41 o -24 6 1 1533.50 1513.13 95.66 o -22 6 1 782.95 795.84 135.50 o -20 6 1 2064.89 1884.80 89.14 o -18 6 1 807.37 785.31 54.27 o -16 6 1 3068.91 3138.36 88.11 o -14 6 1 32.80 36.25 35.27 o -12 6 1 1106.43 1277.51 64.18 o -10 6 1 1112.35 1357.66 61.07 o -8 6 1 1449.71 1493.50 59.59 o -6 6 1 1572.91 1833.87 51.22 o -4 6 1 9931.64 9690.37 101.82 o -2 6 1 256.14 317.41 25.66 o 0 6 1 99.63 92.87 19.07 o 2 6 1 330.86 514.82 34.17 o 4 6 1 8298.19 8154.90 141.47 o 6 6 1 20641.66 21296.72 324.16 o 8 6 1 11469.36 12720.29 190.81 o 10 6 1 387.02 393.48 28.56 o 12 6 1 1439.75 1312.20 60.97 o 14 6 1 1254.07 1292.12 85.94 o 16 6 1 268.19 168.85 36.86 o 18 6 1 2.40 18.60 41.20 o 20 6 1 10437.51 9692.78 172.51 o 22 6 1 5263.71 5341.20 155.86 o 24 6 1 1735.47 1682.39 179.17 o 26 6 1 6.07 -72.02 72.02 o 28 6 1 208.61 237.97 70.88 o -31 7 1 53.19 -18.56 107.62 o -29 7 1 327.23 266.25 74.16 o -27 7 1 466.21 337.57 68.12 o -25 7 1 492.29 737.42 113.44 o -23 7 1 1.77 -27.79 45.33 o -21 7 1 244.31 125.49 72.48 o -19 7 1 1.46 46.17 40.42 o -17 7 1 38.48 -23.40 29.94 o -15 7 1 71.39 66.81 31.85 o -13 7 1 4.99 -11.30 27.49 o -11 7 1 4799.06 4440.30 80.21 o -9 7 1 55.37 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