#------------------------------------------------------------------------------ #$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022445.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_2022445 _cell_angle_alpha 90.000 _cell_angle_beta 107.243 _cell_angle_gamma 90.000 _cell_length_a 22.3783 _cell_length_b 4.3294 _cell_length_c 14.6754 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7306 _cod_data_source_file vp30218sup9.hkl _cod_data_source_block 8 _shelx_title ' 21jun21_ajp2_abs_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 610.41 _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 110549.14 105652.25 1834.41 o 4 0 0 9209.33 10115.24 76.10 o 6 0 0 49911.04 51219.37 349.35 o 8 0 0 320724.60 314030.04 2758.08 o 10 0 0 163932.22 169169.57 1290.14 o 12 0 0 27.92 65.80 11.12 o 14 0 0 10139.70 10174.99 119.50 o 16 0 0 61845.75 62148.87 531.83 o 18 0 0 48999.35 49435.16 576.44 o 20 0 0 276.67 343.07 38.94 o 22 0 0 36463.36 34707.22 485.41 o 24 0 0 255.49 245.17 37.81 o 26 0 0 6698.56 6554.24 200.61 o 28 0 0 52.92 52.50 27.78 o 1 1 0 52265.22 53793.49 166.08 o 3 1 0 63521.60 64055.29 247.72 o 5 1 0 4486.03 4817.44 30.32 o 7 1 0 12312.49 12673.67 60.96 o 9 1 0 70007.97 71430.99 346.73 o 11 1 0 125523.67 129382.34 624.67 o 13 1 0 54916.42 55630.62 278.15 o 15 1 0 1.12 88.43 13.58 o 17 1 0 29604.65 29665.75 246.43 o 19 1 0 75199.26 74501.56 636.70 o 21 1 0 60278.51 60033.95 554.05 o 23 1 0 1190.17 1206.01 55.69 o 25 1 0 3893.96 3793.90 108.39 o 27 1 0 21112.84 20466.33 298.48 o 0 2 0 127746.47 127740.70 638.93 o 2 2 0 45309.85 44804.35 152.15 o 4 2 0 81832.22 82724.20 319.17 o 6 2 0 46942.68 47342.32 217.12 o 8 2 0 52845.52 52704.52 261.48 o 10 2 0 28275.58 28455.66 171.26 o 12 2 0 30639.37 30286.72 202.37 o 14 2 0 6992.16 7001.94 92.43 o 16 2 0 12643.69 12643.71 143.95 o 18 2 0 2061.83 2014.52 60.23 o 20 2 0 3023.32 2948.55 80.47 o 22 2 0 60.30 87.32 17.16 o 24 2 0 61.13 120.52 25.16 o 26 2 0 1114.59 1079.94 65.76 o 1 3 0 5050.79 5162.74 63.27 o 3 3 0 11721.35 12122.33 106.98 o 5 3 0 23024.43 22977.59 221.28 o 7 3 0 40301.55 40157.00 411.84 o 9 3 0 7788.60 7868.99 99.19 o 11 3 0 1798.03 1938.73 50.57 o 13 3 0 22172.51 22051.20 225.04 o 15 3 0 46278.03 46377.52 477.62 o 17 3 0 30114.51 30228.18 296.81 o 19 3 0 177.15 199.68 22.86 o 21 3 0 6970.74 7006.90 140.48 o 23 3 0 28395.76 28498.00 467.54 o 25 3 0 23934.31 22595.99 462.19 o 0 4 0 60.20 58.73 21.08 o 2 4 0 15665.13 15409.57 206.08 o 4 4 0 106933.13 107610.05 1303.07 o 6 4 0 32329.25 32268.34 488.57 o 8 4 0 14.93 78.44 16.71 o 10 4 0 9.29 77.52 16.84 o 12 4 0 44576.70 43356.00 495.07 o 14 4 0 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1 31469.64 32254.12 167.51 o 11 1 1 2486.88 2643.43 27.54 o 13 1 1 24835.17 25113.77 148.32 o 15 1 1 347.44 407.34 21.23 o 17 1 1 24210.17 24512.93 223.08 o 19 1 1 995.65 1066.74 43.06 o 21 1 1 12388.26 12146.55 178.61 o 23 1 1 1792.45 1811.64 67.31 o 25 1 1 6539.59 6407.19 143.49 o 27 1 1 4874.10 5061.59 148.73 o -26 2 1 1555.01 1597.04 78.54 o -24 2 1 25281.12 25847.70 411.38 o -22 2 1 409.31 485.19 34.73 o -20 2 1 26575.90 26927.90 258.44 o -18 2 1 2510.97 2553.06 62.07 o -16 2 1 30758.84 30594.19 266.41 o -14 2 1 9770.83 9931.32 106.30 o -12 2 1 40291.00 41098.06 252.03 o -10 2 1 44358.16 44449.58 259.84 o -8 2 1 12978.18 13254.85 81.75 o -6 2 1 43387.00 43384.92 188.76 o -4 2 1 27342.15 27208.79 112.69 o -2 2 1 114312.35 113419.35 371.53 o 0 2 1 2.63 109.37 11.58 o 2 2 1 54685.97 55458.97 202.35 o 4 2 1 313.77 439.58 14.27 o 6 2 1 91599.98 92372.41 419.26 o 8 2 1 19381.32 19530.52 108.28 o 10 2 1 29603.53 29731.07 189.99 o 12 2 1 9293.69 9619.16 96.00 o 14 2 1 37787.01 38273.59 276.19 o 16 2 1 32348.85 33023.01 316.02 o 18 2 1 5407.41 5377.12 101.94 o 20 2 1 12720.28 13071.79 183.78 o 22 2 1 4362.08 4447.36 107.02 o 24 2 1 22759.07 23096.72 343.85 o 26 2 1 58.44 130.06 28.25 o -25 3 1 568.12 616.89 59.61 o -23 3 1 11800.20 11987.31 197.37 o -21 3 1 10193.88 10304.46 176.55 o -19 3 1 47.72 102.85 17.76 o -17 3 1 3399.82 3378.48 80.76 o -15 3 1 7137.52 7192.58 111.56 o -13 3 1 43579.71 42841.22 411.49 o -11 3 1 1491.93 1565.45 44.47 o -9 3 1 6988.41 6942.05 90.41 o -7 3 1 1612.89 1732.91 42.99 o -5 3 1 43256.12 42789.76 417.26 o -3 3 1 16914.33 17008.03 166.21 o -1 3 1 6471.35 6523.09 73.37 o 1 3 1 5957.93 5939.18 68.81 o 3 3 1 20198.00 19900.94 179.63 o 5 3 1 28367.83 28200.00 298.36 o 7 3 1 5991.32 6069.21 87.93 o 9 3 1 16116.36 15814.36 164.90 o 11 3 1 715.63 724.24 32.79 o 13 3 1 10125.30 10290.35 133.65 o 15 3 1 11.88 67.00 15.03 o 17 3 1 22251.81 22378.95 307.82 o 19 3 1 3111.10 3230.68 94.33 o 21 3 1 3918.80 3840.22 106.87 o 23 3 1 129.21 151.96 28.00 o 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92.34 o 9 5 1 5310.20 5174.10 144.05 o 11 5 1 691.91 727.79 56.01 o 13 5 1 7692.92 7495.95 173.18 o 15 5 1 240.98 388.51 221.42 o -28 0 2 33185.42 31091.30 560.75 o -26 0 2 58169.06 54891.50 791.69 o -24 0 2 12715.57 12242.94 277.90 o -22 0 2 4455.86 4288.62 137.08 o -20 0 2 26377.92 25768.37 349.51 o -18 0 2 114685.96 117312.59 1413.10 o -16 0 2 49473.76 49478.55 688.98 o -14 0 2 12076.67 12286.65 103.34 o -12 0 2 163.12 311.30 23.16 o -10 0 2 86031.14 86248.55 631.88 o -8 0 2 178098.07 179204.45 1160.45 o -6 0 2 117307.43 116355.08 679.73 o -2 0 2 1194.82 1276.32 22.59 o 0 0 2 61467.09 61511.49 529.36 o 4 0 2 330911.31 311969.60 2851.19 o 6 0 2 92861.49 95527.98 653.23 o 8 0 2 11686.36 12116.90 114.78 o 10 0 2 40094.11 41551.59 368.69 o 12 0 2 203965.34 205669.87 1902.38 o 14 0 2 154309.12 160293.68 1547.04 o 16 0 2 967.06 1052.30 59.54 o 18 0 2 5799.62 5993.30 181.99 o 20 0 2 57242.70 56700.93 823.22 o 22 0 2 104637.77 103477.81 1439.44 o 24 0 2 2280.77 2342.99 100.76 o 26 0 2 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40.83 o -28 2 2 14632.00 14357.96 977.22 o -26 2 2 10340.61 10225.96 188.65 o -24 2 2 18208.69 17805.25 242.40 o -22 2 2 11627.84 11622.41 174.31 o -20 2 2 26255.54 26364.30 309.85 o -18 2 2 13612.21 13972.51 164.86 o -16 2 2 19933.05 20250.61 232.29 o -14 2 2 7935.88 8157.25 92.71 o -12 2 2 12557.69 12798.47 109.54 o -10 2 2 1676.53 1847.55 25.16 o -8 2 2 6517.53 6634.01 42.27 o -6 2 2 5330.36 5496.17 34.65 o -4 2 2 11.18 142.38 11.64 o -2 2 2 13609.84 14025.20 59.03 o 0 2 2 10974.60 11802.83 51.07 o 2 2 2 26383.08 26547.33 121.61 o 4 2 2 26679.94 27130.14 124.59 o 6 2 2 49931.68 50516.85 246.99 o 8 2 2 24819.51 25395.94 135.40 o 10 2 2 49680.56 50752.00 314.24 o 12 2 2 29205.30 29360.76 211.34 o 14 2 2 42568.65 43076.06 417.79 o 16 2 2 21630.04 21941.04 214.29 o 18 2 2 27044.69 27242.49 326.15 o 20 2 2 12054.42 12662.27 215.68 o 22 2 2 19118.64 19710.13 264.55 o 24 2 2 6762.34 6775.83 182.95 o 26 2 2 7616.54 6402.53 640.07 o -25 3 2 3360.37 3297.44 122.79 o -23 3 2 20.09 87.70 21.72 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144.43 o -25 1 3 1152.02 1157.08 62.63 o -23 1 3 12492.41 12437.78 184.56 o -21 1 3 8275.96 8239.11 132.45 o -19 1 3 12399.27 12340.12 151.37 o -17 1 3 12395.45 12637.26 134.11 o -15 1 3 5517.52 5458.93 65.15 o -13 1 3 20579.07 21293.84 117.85 o -11 1 3 6969.96 6842.23 43.73 o -9 1 3 61112.33 61918.62 331.66 o -7 1 3 1864.20 2055.63 19.68 o -5 1 3 33921.84 33975.68 209.26 o -3 1 3 356.87 497.61 10.20 o -1 1 3 100639.07 101354.62 406.61 o 1 1 3 17021.62 17427.10 63.64 o 3 1 3 16895.72 16592.98 71.88 o 5 1 3 8021.43 8168.64 44.66 o 7 1 3 22028.17 22003.64 103.20 o 9 1 3 39706.28 40651.41 276.78 o 11 1 3 7782.11 7918.55 62.36 o 13 1 3 18174.79 18408.11 141.36 o 15 1 3 2603.94 2777.12 56.67 o 17 1 3 16653.90 17135.33 178.48 o 19 1 3 14.43 76.15 14.37 o 21 1 3 12833.95 12974.18 229.84 o 23 1 3 511.97 533.63 39.03 o 25 1 3 7324.95 7182.39 156.63 o 27 1 3 1311.39 1423.03 282.45 o -28 2 3 13921.56 13555.73 455.87 o -26 2 3 1489.84 1364.20 70.70 o -24 2 3 10426.98 10299.95 180.16 o -22 2 3 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117.12 o -11 3 3 6683.10 6546.80 93.01 o -9 3 3 37181.80 36407.37 389.71 o -7 3 3 2178.42 2163.97 50.97 o -5 3 3 12305.51 12035.58 119.62 o -3 3 3 1554.08 1531.66 34.64 o -1 3 3 55299.35 54864.76 375.86 o 1 3 3 14644.31 14094.56 134.07 o 3 3 3 3030.88 2969.37 55.47 o 5 3 3 502.24 589.76 26.87 o 7 3 3 21100.99 21127.75 255.13 o 9 3 3 39081.30 38169.26 417.38 o 11 3 3 701.97 708.65 38.29 o 13 3 3 4243.42 4239.26 95.40 o 15 3 3 5138.66 5096.27 106.02 o 17 3 3 16787.83 17040.96 280.15 o 19 3 3 1026.80 1125.00 58.39 o 21 3 3 5307.10 5230.14 143.31 o 23 3 3 150.73 135.11 43.43 o -22 4 3 2068.01 2266.54 193.77 o -20 4 3 2297.60 2295.16 103.86 o -18 4 3 1567.07 1497.61 89.52 o -16 4 3 1198.63 1284.11 77.23 o -14 4 3 2575.36 2685.71 103.43 o -12 4 3 3075.92 2979.82 98.27 o -10 4 3 1547.04 1575.31 68.11 o -8 4 3 1389.59 1425.75 61.03 o -6 4 3 869.98 861.32 45.05 o -4 4 3 2273.37 2108.03 66.84 o -2 4 3 699.83 810.68 41.85 o 0 4 3 609.57 667.30 42.17 o 2 4 3 7.80 43.96 14.59 o 4 4 3 24.33 63.32 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