#------------------------------------------------------------------------------ #$Date: 2020-01-01 09:40:41 +0200 (Wed, 01 Jan 2020) $ #$Revision: 246406 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021928.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_2021928 _cell_angle_alpha 90.000 _cell_angle_beta 115.230 _cell_angle_gamma 90.000 _cell_length_a 26.1954 _cell_length_b 9.8088 _cell_length_c 11.8064 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fp30804-BDHFNsup5.hkl _cod_data_source_block 4-BDHFN _shelx_title ' 130306dm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.94 _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 10132.49 9623.92 188.17 o 4 0 0 5897.92 5850.76 60.25 o 6 0 0 2463.41 2502.02 39.48 o 8 0 0 729.62 631.20 22.78 o 10 0 0 3200.23 3052.83 55.54 o 12 0 0 38.12 25.72 11.60 o 14 0 0 0.38 8.75 16.38 o 16 0 0 659.88 591.49 44.54 o 18 0 0 492.04 486.09 33.96 o 20 0 0 2255.55 1896.90 151.84 o 22 0 0 2043.38 1943.28 89.84 o 24 0 0 1.81 23.29 26.21 o 26 0 0 16.06 51.01 31.50 o 28 0 0 30.33 88.19 70.55 o 1 1 0 1709.65 1657.31 21.31 o 3 1 0 10158.26 10592.89 100.48 o 5 1 0 78.35 79.68 12.43 o 7 1 0 1371.82 1258.36 26.10 o 9 1 0 70.81 62.29 8.32 o 11 1 0 588.30 581.57 16.99 o 13 1 0 1108.14 1121.10 60.22 o 15 1 0 6.69 0.00 11.75 o 17 1 0 275.16 265.75 24.49 o 19 1 0 489.38 449.49 31.18 o 21 1 0 978.49 924.75 43.34 o 23 1 0 60.05 87.04 21.66 o 25 1 0 70.80 83.53 29.99 o 27 1 0 16.84 29.09 27.43 o 0 2 0 646.54 802.93 42.18 o 2 2 0 1230.16 1145.52 30.68 o 4 2 0 3125.52 3100.71 96.63 o 6 2 0 12309.25 12272.90 175.65 o 8 2 0 1882.71 1775.40 33.82 o 10 2 0 54.38 44.19 9.32 o 12 2 0 1047.77 1072.73 31.32 o 14 2 0 69.22 92.50 15.19 o 16 2 0 34.10 53.34 16.80 o 18 2 0 424.39 414.62 29.55 o 20 2 0 124.89 92.36 21.00 o 22 2 0 32.58 29.66 25.19 o 24 2 0 12.91 0.00 23.86 o 26 2 0 19.68 40.63 29.82 o 1 3 0 2388.07 2377.98 48.59 o 3 3 0 1647.60 1540.30 66.61 o 5 3 0 3476.81 3604.20 81.30 o 7 3 0 1824.35 1907.53 30.62 o 9 3 0 1246.77 1309.12 28.01 o 11 3 0 47.03 30.02 10.47 o 13 3 0 0.52 0.49 12.54 o 15 3 0 1559.53 1602.38 47.56 o 17 3 0 178.56 220.61 31.62 o 19 3 0 378.14 419.40 42.13 o 21 3 0 48.26 78.32 25.32 o 23 3 0 18.01 26.63 23.41 o 25 3 0 9.62 29.40 27.84 o 27 3 0 33.89 99.51 50.61 o 0 4 0 445.49 413.35 44.48 o 2 4 0 40.25 40.99 10.03 o 4 4 0 320.81 344.91 23.84 o 6 4 0 824.75 796.35 34.55 o 8 4 0 2.27 3.66 11.75 o 10 4 0 284.19 298.92 17.62 o 12 4 0 198.25 169.01 18.31 o 14 4 0 73.71 78.46 22.85 o 16 4 0 106.99 105.87 25.60 o 18 4 0 15.55 16.00 31.98 o 20 4 0 241.19 266.42 34.00 o 22 4 0 5.08 50.29 25.84 o 24 4 0 20.47 97.05 34.57 o 26 4 0 2.16 68.88 36.81 o 1 5 0 0.65 0.00 12.98 o 3 5 0 354.27 345.66 27.43 o 5 5 0 381.28 335.88 27.42 o 7 5 0 14.75 1.44 14.46 o 9 5 0 99.90 75.34 19.42 o 11 5 0 50.01 28.15 14.83 o 13 5 0 21.99 38.54 18.43 o 15 5 0 0.01 13.21 21.97 o 17 5 0 360.45 380.03 38.51 o 19 5 0 0.05 48.12 26.17 o 21 5 0 44.88 64.25 29.05 o 23 5 0 3.16 61.04 35.66 o 25 5 0 11.00 27.67 32.21 o 0 6 0 54.14 59.82 28.37 o 2 6 0 1.16 0.00 14.52 o 4 6 0 177.24 135.32 22.06 o 6 6 0 189.18 187.85 23.81 o 8 6 0 193.07 166.45 25.31 o 10 6 0 75.10 86.50 17.91 o 12 6 0 0.14 12.75 19.81 o 14 6 0 23.25 53.02 24.61 o 16 6 0 144.71 199.09 38.88 o 18 6 0 14.14 61.10 33.27 o 20 6 0 19.07 33.90 27.44 o 22 6 0 0.61 63.72 30.36 o 24 6 0 25.93 144.26 51.38 o 1 7 0 19.22 15.72 10.47 o 3 7 0 31.05 32.59 20.61 o 5 7 0 425.68 371.23 33.32 o 7 7 0 0.19 0.00 15.71 o 9 7 0 70.75 66.42 26.64 o 11 7 0 0.92 0.00 14.91 o 13 7 0 9.61 26.68 18.59 o 15 7 0 8.53 50.21 23.78 o 17 7 0 19.77 64.34 30.90 o 19 7 0 22.87 67.83 25.67 o 21 7 0 16.47 75.69 32.41 o 0 8 0 44.54 95.09 36.81 o 2 8 0 9.87 0.79 20.33 o 4 8 0 12.60 6.00 22.27 o 6 8 0 31.21 34.99 23.55 o 8 8 0 43.80 53.80 27.64 o 10 8 0 3.79 33.01 16.46 o 12 8 0 5.98 30.77 19.13 o 14 8 0 161.97 195.33 37.53 o 16 8 0 30.12 8.99 31.14 o 18 8 0 32.62 67.68 24.36 o 20 8 0 17.77 38.31 32.98 o 1 9 0 0.06 6.55 23.91 o 3 9 0 36.57 24.08 25.06 o 5 9 0 3.21 0.00 37.58 o 7 9 0 46.22 74.98 23.12 o 9 9 0 49.61 76.11 21.22 o 11 9 0 2.46 31.78 22.49 o 13 9 0 71.19 97.12 29.73 o 15 9 0 8.00 56.64 22.77 o 17 9 0 18.07 39.82 16.64 o 0 10 0 296.74 340.50 67.49 o 2 10 0 4.43 45.25 16.10 o 4 10 0 30.37 32.98 42.18 o 6 10 0 0.19 20.71 18.34 o 8 10 0 1.91 27.93 20.36 o 10 10 0 9.68 43.71 23.77 o 12 10 0 15.47 41.37 12.84 o 14 10 0 3.00 5.51 23.28 o 1 11 0 58.18 99.70 30.68 o 3 11 0 54.76 70.55 26.84 o 5 11 0 11.66 64.42 29.14 o 7 11 0 1.93 60.58 29.14 o -27 1 1 21.32 76.96 28.67 o -25 1 1 72.94 83.72 21.85 o -23 1 1 19.48 33.78 18.62 o -21 1 1 32.17 43.40 18.96 o -19 1 1 1683.54 1620.99 52.50 o -17 1 1 864.24 825.67 36.17 o -15 1 1 231.10 228.93 16.02 o -13 1 1 480.10 491.85 18.03 o -11 1 1 230.34 203.45 12.21 o -9 1 1 150.00 152.46 10.40 o -7 1 1 1828.64 1814.38 25.58 o -5 1 1 19142.85 20335.88 290.83 o -3 1 1 4921.46 4604.27 105.23 o -1 1 1 135.13 111.36 7.19 o 1 1 1 16303.42 16697.88 504.22 o 3 1 1 9764.07 10371.72 83.13 o 5 1 1 4660.24 4570.60 108.51 o 7 1 1 3893.12 4122.88 60.18 o 9 1 1 2744.75 2451.27 71.03 o 11 1 1 2453.67 2770.77 65.78 o 13 1 1 0.10 9.54 15.81 o 15 1 1 3.67 13.95 18.90 o 17 1 1 664.04 543.60 37.37 o 19 1 1 8.72 8.76 23.78 o 21 1 1 45.35 44.82 19.38 o 23 1 1 360.43 406.96 40.80 o 25 1 1 53.23 61.80 32.64 o 27 1 1 4.01 65.11 32.86 o -28 2 1 8.93 43.88 32.91 o -26 2 1 279.88 289.43 47.30 o -24 2 1 121.23 123.03 33.70 o -22 2 1 41.34 51.95 22.58 o -20 2 1 27.93 24.20 18.45 o -18 2 1 0.18 4.31 15.24 o -16 2 1 24.92 11.95 13.26 o -14 2 1 1737.80 1803.26 34.59 o -12 2 1 984.07 994.14 24.75 o -10 2 1 2328.43 2410.75 34.50 o -8 2 1 0.04 0.00 7.54 o -6 2 1 23045.95 22844.75 226.70 o -4 2 1 39053.69 42587.34 630.05 o -2 2 1 8482.12 8548.03 471.53 o 0 2 1 25411.63 26269.10 251.93 o 2 2 1 11755.75 12177.05 500.61 o 4 2 1 1.66 0.00 7.76 o 6 2 1 145.80 152.18 11.56 o 8 2 1 197.68 196.71 12.03 o 10 2 1 87.80 92.06 22.24 o 12 2 1 528.99 490.49 31.77 o 14 2 1 67.79 67.38 15.29 o 16 2 1 1385.45 1366.11 52.66 o 18 2 1 541.57 563.23 39.73 o 20 2 1 99.17 57.45 36.03 o 22 2 1 0.37 33.54 28.15 o 24 2 1 156.50 242.30 37.02 o 26 2 1 0.50 32.84 30.88 o -27 3 1 131.78 170.45 59.43 o -25 3 1 94.35 155.32 47.93 o -23 3 1 68.08 102.61 29.67 o -21 3 1 100.79 91.31 25.56 o -19 3 1 257.37 235.19 31.29 o -17 3 1 456.22 477.14 31.07 o -15 3 1 58.14 65.11 14.63 o -13 3 1 1160.55 1173.69 29.46 o -11 3 1 880.33 976.00 27.74 o -9 3 1 6741.20 7178.46 160.70 o -7 3 1 2521.45 2775.50 48.02 o -5 3 1 2920.14 2919.46 58.05 o -3 3 1 2.10 0.00 10.29 o -1 3 1 2653.51 2461.07 128.01 o 1 3 1 78.20 80.95 9.85 o 3 3 1 39.18 58.33 12.77 o 5 3 1 1.07 0.00 9.74 o 7 3 1 17.10 7.30 7.69 o 9 3 1 466.85 498.29 22.72 o 11 3 1 1527.57 1491.54 45.36 o 13 3 1 1639.21 1647.53 57.30 o 15 3 1 2936.72 3048.38 82.99 o 17 3 1 98.05 85.46 37.12 o 19 3 1 140.21 100.25 40.81 o 21 3 1 2.21 0.00 35.14 o 23 3 1 3.79 60.93 28.56 o 25 3 1 0.05 30.74 30.92 o -26 4 1 5.75 64.42 35.79 o -24 4 1 2.30 36.52 32.79 o -22 4 1 14.76 60.03 28.45 o -20 4 1 136.48 167.59 29.57 o -18 4 1 47.12 27.96 19.95 o -16 4 1 1.84 0.00 15.89 o -14 4 1 0.32 0.00 14.45 o -12 4 1 479.06 482.65 29.78 o -10 4 1 1083.03 1087.66 36.09 o -8 4 1 4873.39 5514.84 186.33 o -6 4 1 7739.68 7724.11 174.08 o -4 4 1 876.65 800.21 42.29 o -2 4 1 749.15 702.72 101.23 o 0 4 1 13.37 16.79 5.03 o 2 4 1 205.60 208.80 15.16 o 4 4 1 2.79 0.49 12.90 o 6 4 1 231.06 181.81 17.32 o 8 4 1 13.77 14.78 11.67 o 10 4 1 22.82 44.11 18.04 o 12 4 1 120.10 137.95 32.32 o 14 4 1 363.34 324.76 32.01 o 16 4 1 220.52 197.65 30.07 o 18 4 1 1.51 0.00 32.10 o 20 4 1 20.19 0.00 33.27 o 22 4 1 17.63 64.74 34.06 o 24 4 1 5.56 82.16 31.54 o -25 5 1 16.14 60.83 23.31 o -23 5 1 2.10 62.28 31.77 o -21 5 1 0.21 25.54 30.29 o -19 5 1 0.21 19.73 20.72 o -17 5 1 208.21 232.17 27.72 o -15 5 1 8.96 0.00 15.89 o -13 5 1 78.94 97.24 16.26 o -11 5 1 149.47 161.65 19.30 o -9 5 1 253.43 259.74 32.88 o -7 5 1 1.36 0.00 12.36 o -5 5 1 27.88 22.54 13.92 o -3 5 1 509.83 478.73 37.66 o -1 5 1 130.00 132.50 21.92 o 1 5 1 31.81 39.43 6.00 o 3 5 1 835.58 843.37 39.44 o 5 5 1 4569.14 4845.23 110.80 o 7 5 1 534.60 576.55 29.47 o 9 5 1 303.79 300.45 23.71 o 11 5 1 131.74 110.94 24.76 o 13 5 1 13.62 44.52 20.61 o 15 5 1 187.80 197.74 29.57 o 17 5 1 109.55 141.22 30.23 o 19 5 1 145.36 152.87 41.71 o 21 5 1 1.94 22.40 35.20 o 23 5 1 1.49 26.79 35.66 o -24 6 1 11.88 98.16 35.27 o -22 6 1 24.37 93.74 30.78 o -20 6 1 5.82 24.22 23.00 o -18 6 1 200.38 187.81 30.40 o -16 6 1 40.45 48.97 22.46 o -14 6 1 6.36 6.42 15.63 o -12 6 1 121.58 127.48 17.60 o -10 6 1 258.31 211.49 26.17 o -8 6 1 217.05 230.07 25.19 o -6 6 1 180.82 165.85 21.87 o -4 6 1 2.82 2.30 21.47 o -2 6 1 146.21 144.57 26.57 o 0 6 1 165.61 208.63 23.33 o 2 6 1 2581.83 2597.88 72.44 o 4 6 1 1690.19 1551.40 56.47 o 6 6 1 434.44 364.69 29.93 o 8 6 1 13.47 0.32 13.77 o 10 6 1 10.02 0.00 19.36 o 12 6 1 0.96 0.00 30.29 o 14 6 1 46.33 54.39 24.15 o 16 6 1 157.37 169.07 54.51 o 18 6 1 0.17 4.81 35.68 o 20 6 1 5.43 21.54 35.74 o 22 6 1 6.89 90.30 44.48 o -23 7 1 34.12 62.38 32.61 o -21 7 1 0.96 16.25 9.00 o -19 7 1 56.67 76.38 27.73 o -17 7 1 36.38 47.19 23.55 o -15 7 1 27.56 20.24 19.15 o -13 7 1 14.40 42.31 20.32 o -11 7 1 1.90 0.00 13.18 o -9 7 1 0.60 6.60 13.72 o -7 7 1 162.65 168.79 29.53 o -5 7 1 8.51 4.08 16.39 o -3 7 1 44.82 65.36 20.87 o -1 7 1 105.80 105.15 25.55 o 1 7 1 6.09 11.54 14.57 o 3 7 1 360.21 350.39 31.63 o 5 7 1 228.96 205.11 26.45 o 7 7 1 9.27 0.00 16.60 o 9 7 1 0.05 0.00 18.78 o 11 7 1 60.08 103.24 36.08 o 13 7 1 4.24 45.54 21.27 o 15 7 1 182.55 233.37 30.80 o 17 7 1 1.78 16.93 24.02 o 19 7 1 18.66 20.71 47.55 o 21 7 1 0.25 94.82 49.85 o -20 8 1 47.06 76.93 26.76 o -18 8 1 3.43 45.05 23.71 o -16 8 1 51.51 79.52 24.25 o -14 8 1 17.20 65.95 21.05 o -12 8 1 4.73 23.18 17.93 o -10 8 1 12.08 14.85 15.14 o -8 8 1 0.90 12.46 21.65 o -6 8 1 202.85 256.99 45.03 o -4 8 1 2.00 0.00 15.75 o -2 8 1 16.70 15.34 7.67 o 0 8 1 30.85 6.14 26.84 o 2 8 1 20.89 10.74 5.37 o 4 8 1 4.65 0.00 26.84 o 6 8 1 0.05 11.74 21.92 o 8 8 1 73.90 105.35 29.66 o 10 8 1 0.27 18.77 21.11 o 12 8 1 2.41 42.40 19.14 o 14 8 1 13.46 84.53 28.88 o 16 8 1 14.20 55.98 43.33 o 18 8 1 0.87 48.07 29.80 o -17 9 1 18.91 27.41 20.56 o -15 9 1 20.10 76.93 24.48 o -13 9 1 66.13 113.77 39.83 o -11 9 1 34.14 57.59 20.03 o -9 9 1 123.07 96.57 25.39 o -7 9 1 139.70 104.01 23.92 o -5 9 1 7.03 0.00 17.16 o -3 9 1 337.72 312.58 72.85 o -1 9 1 5.79 12.84 15.66 o 1 9 1 37.20 55.84 14.73 o 3 9 1 11.53 26.09 18.01 o 5 9 1 9.26 16.51 19.52 o 7 9 1 11.83 26.73 17.97 o 9 9 1 24.59 92.76 31.77 o 11 9 1 92.68 150.60 26.59 o 13 9 1 117.28 119.09 29.45 o 15 9 1 10.70 65.57 27.37 o -14 10 1 44.86 98.33 27.92 o -12 10 1 2.40 62.88 39.11 o -10 10 1 29.57 51.82 27.21 o -8 10 1 32.49 40.06 24.40 o -6 10 1 37.73 32.79 19.24 o -4 10 1 89.28 91.41 48.31 o -2 10 1 20.99 43.41 21.47 o 0 10 1 49.10 30.07 6.76 o 2 10 1 3.04 11.50 23.01 o 4 10 1 4.52 41.12 24.25 o 6 10 1 7.04 27.42 42.18 o 10 10 1 9.54 53.68 51.38 o 12 10 1 10.21 68.78 26.01 o -9 11 1 0.02 38.82 27.21 o -7 11 1 0.87 64.90 28.57 o -5 11 1 14.90 53.45 24.95 o -3 11 1 1.60 29.10 20.15 o -1 11 1 20.76 44.97 12.73 o 1 11 1 14.09 44.13 38.73 o 3 11 1 24.37 58.67 23.77 o 5 11 1 17.87 75.16 29.14 o 7 11 1 22.44 81.29 26.84 o -28 0 2 4.68 0.00 29.92 o -26 0 2 113.55 116.74 31.58 o -24 0 2 183.86 133.27 31.68 o -22 0 2 232.29 208.37 36.30 o -20 0 2 14.68 19.28 23.10 o -18 0 2 1138.27 1043.38 57.45 o -16 0 2 85.37 75.10 17.62 o -14 0 2 1779.23 1693.00 48.56 o -12 0 2 0.01 8.15 11.38 o -10 0 2 485.66 528.77 24.44 o -8 0 2 64.57 95.58 14.94 o -6 0 2 572.66 638.99 24.08 o -4 0 2 5732.99 5503.10 72.64 o -2 0 2 3052.49 2591.32 62.88 o 0 0 2 127.64 144.76 13.63 o 2 0 2 20480.97 21180.39 493.49 o 4 0 2 66.04 60.04 15.34 o 6 0 2 9692.75 10147.39 111.91 o 8 0 2 2333.92 2226.18 65.57 o 10 0 2 500.79 469.34 58.28 o 12 0 2 324.05 286.05 51.38 o 14 0 2 159.50 217.03 55.22 o 16 0 2 45.37 90.49 53.68 o 18 0 2 237.97 205.36 40.14 o 20 0 2 65.02 65.95 54.45 o 22 0 2 25.28 77.85 30.29 o 24 0 2 110.86 179.56 52.53 o 26 0 2 2.04 40.65 68.25 o -29 1 2 0.57 33.48 28.45 o -27 1 2 1.75 14.88 22.18 o -25 1 2 95.73 90.28 21.50 o -23 1 2 729.70 692.19 39.85 o -21 1 2 131.54 131.34 23.16 o -19 1 2 274.45 250.37 24.89 o -17 1 2 135.11 148.24 15.52 o -15 1 2 2247.44 2373.37 41.41 o -13 1 2 1416.54 1452.41 30.23 o -11 1 2 573.13 553.29 18.63 o -9 1 2 852.43 839.83 25.72 o -7 1 2 277.51 264.47 12.30 o -5 1 2 18838.59 18990.25 496.31 o -3 1 2 12131.45 12966.56 161.96 o -1 1 2 40173.26 41851.22 601.62 o 1 1 2 884.73 744.63 19.31 o 3 1 2 392.49 444.64 16.74 o 5 1 2 162.79 165.42 26.19 o 7 1 2 4811.24 4831.43 71.41 o 9 1 2 4575.56 5116.88 82.65 o 11 1 2 246.90 246.90 22.74 o 13 1 2 26.66 41.28 27.28 o 15 1 2 44.35 60.01 32.80 o 17 1 2 341.27 374.47 50.53 o 19 1 2 741.25 607.22 41.86 o 21 1 2 1.52 18.64 37.95 o 23 1 2 108.98 109.51 73.17 o 25 1 2 4.01 62.36 30.64 o -28 2 2 2.54 49.28 30.50 o -26 2 2 224.71 289.83 91.64 o -24 2 2 41.13 51.97 29.08 o -22 2 2 24.33 0.00 17.78 o -20 2 2 996.78 913.54 41.34 o -18 2 2 142.16 148.76 18.52 o -16 2 2 13.04 22.39 12.30 o -14 2 2 20.09 33.70 11.04 o -12 2 2 3549.87 3891.72 48.53 o -10 2 2 5069.53 5396.63 68.02 o -8 2 2 1082.44 1070.60 22.20 o -6 2 2 103.03 85.09 9.00 o -4 2 2 111512.76 109596.14 454.10 o -2 2 2 6254.23 6091.01 97.52 o 0 2 2 6194.95 6855.34 258.87 o 2 2 2 528.99 437.62 20.61 o 4 2 2 526.46 509.66 19.63 o 6 2 2 370.53 336.87 15.99 o 8 2 2 1129.66 1257.84 26.80 o 10 2 2 521.31 551.67 40.79 o 12 2 2 5.24 17.23 18.43 o 14 2 2 15.24 4.59 28.19 o 16 2 2 758.07 743.56 43.07 o 18 2 2 519.86 535.32 129.60 o 20 2 2 171.31 212.43 45.00 o 22 2 2 4.14 0.00 38.76 o 24 2 2 2.81 61.14 52.91 o -27 3 2 14.44 56.90 32.01 o -25 3 2 55.01 71.99 32.23 o -23 3 2 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