#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:45:53 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284692 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022788.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_2022788 _cell_angle_alpha 90.000 _cell_angle_beta 118.822 _cell_angle_gamma 90.000 _cell_length_a 22.2420 _cell_length_b 6.8450 _cell_length_c 13.3702 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.6969 _cod_data_source_file wm5681IIIsup7.hkl _cod_data_source_block III _shelx_title ' 3 re-integrated minor diso' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.90 _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 4 0 0 149226.16 157896.02 1827.80 o 6 0 0 177470.31 188318.23 1643.84 o 8 0 0 79952.27 83862.38 836.73 o 10 0 0 16518.64 16669.96 280.06 o 12 0 0 14234.48 14219.23 272.68 o 14 0 0 6563.15 6496.90 189.01 o 16 0 0 16963.13 17700.44 352.17 o 18 0 0 3465.41 3682.65 162.70 o 20 0 0 3050.90 3191.89 162.18 o 22 0 0 2639.81 2798.54 237.41 o 24 0 0 1156.21 1211.04 219.37 o 26 0 0 1185.39 1088.43 247.41 o 1 1 0 15134.42 15379.75 154.87 o 3 1 0 5651.72 5813.96 96.19 o 5 1 0 11334.51 10944.44 117.82 o 7 1 0 17883.43 17255.42 178.64 o 9 1 0 6849.33 6358.28 108.23 o 11 1 0 14210.88 14011.11 185.71 o 13 1 0 17359.26 16853.03 222.43 o 15 1 0 5961.24 5877.74 132.17 o 17 1 0 10445.85 10399.75 192.42 o 19 1 0 7260.06 7421.27 183.81 o 21 1 0 7615.27 7474.83 239.47 o 23 1 0 3217.37 3226.78 208.08 o 25 1 0 4948.87 5182.14 303.20 o 27 1 0 2548.14 2208.89 260.61 o 0 2 0 26585.10 28451.01 324.78 o 2 2 0 68319.30 71663.59 533.66 o 4 2 0 22315.78 22206.57 253.62 o 6 2 0 6179.17 6040.27 124.56 o 8 2 0 1110.42 1330.89 54.12 o 10 2 0 18.20 77.05 18.14 o 12 2 0 10062.91 9736.59 154.71 o 14 2 0 31145.59 31152.53 334.97 o 16 2 0 34084.59 35173.00 419.05 o 18 2 0 35834.40 36217.27 495.72 o 20 2 0 34960.04 36077.14 514.56 o 22 2 0 31711.24 31759.84 819.85 o 24 2 0 12565.50 12338.20 397.07 o 26 2 0 16198.37 17461.03 489.35 o 1 3 0 23056.93 21211.39 237.54 o 3 3 0 29714.70 28456.10 317.11 o 5 3 0 19150.90 18323.35 257.78 o 7 3 0 6765.85 6395.43 148.97 o 9 3 0 5200.90 5030.55 138.49 o 11 3 0 1851.80 1961.14 90.26 o 13 3 0 22.11 74.44 32.47 o 15 3 0 302.77 295.68 60.76 o 17 3 0 2.76 18.70 30.46 o 19 3 0 711.38 661.99 82.47 o 21 3 0 461.42 413.18 95.55 o 23 3 0 565.99 775.41 132.26 o 25 3 0 76.60 103.14 60.79 o 0 4 0 21061.57 17646.43 305.22 o 2 4 0 59405.84 60756.94 577.65 o 4 4 0 50902.59 50231.00 592.45 o 6 4 0 19272.13 18480.38 289.43 o 8 4 0 14234.52 13326.59 251.18 o 10 4 0 83.13 252.20 47.98 o 12 4 0 657.55 782.72 94.78 o 14 4 0 5115.05 4779.48 164.74 o 16 4 0 2324.32 2553.84 138.44 o 18 4 0 9302.96 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100.97 o 11 7 0 5929.37 5849.86 325.97 o 13 7 0 3242.37 3411.10 177.22 o 15 7 0 11986.79 12983.23 371.16 o 17 7 0 12284.18 12292.49 365.19 o 19 7 0 11379.80 11158.83 949.36 o 0 8 0 2.05 616.23 170.06 o 2 8 0 1.68 428.88 96.49 o 4 8 0 24.23 438.35 97.92 o 6 8 0 454.64 995.64 127.46 o 8 8 0 1516.60 1849.17 179.08 o 10 8 0 1318.37 1209.10 147.87 o 12 8 0 3024.40 2932.60 235.16 o 14 8 0 6136.01 5869.53 231.62 o 16 8 0 4985.28 4440.23 330.20 o 1 9 0 18722.56 21095.04 585.57 o 3 9 0 20813.14 23367.96 619.22 o 5 9 0 14451.34 16375.44 513.80 o 7 9 0 7460.52 7908.55 355.69 o 9 9 0 5653.16 5892.81 511.28 o 11 9 0 1785.69 1277.04 318.94 o -27 1 1 2195.99 2105.95 363.69 o -25 1 1 5404.06 5587.00 251.92 o -23 1 1 2214.42 2259.19 164.27 o -21 1 1 203.74 257.54 49.09 o -19 1 1 406.24 509.05 55.79 o -17 1 1 22973.56 23258.71 297.93 o -15 1 1 17513.57 17852.33 240.89 o -13 1 1 50283.66 51216.89 451.61 o -11 1 1 69774.91 72520.30 573.39 o -9 1 1 99353.36 102620.52 832.65 o -7 1 1 204762.12 217526.64 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2 1 8728.46 8237.38 118.20 o 6 2 1 31829.08 31179.19 352.86 o 8 2 1 15763.79 14940.74 177.09 o 10 2 1 8043.81 7396.65 127.27 o 12 2 1 19671.06 18397.82 233.14 o 14 2 1 13280.78 12215.06 195.34 o 16 2 1 7979.51 7617.60 176.76 o 18 2 1 6124.99 6000.64 184.76 o 20 2 1 4862.04 4553.60 227.45 o 22 2 1 1652.06 1540.80 177.61 o 24 2 1 1281.38 1424.87 172.73 o 26 2 1 732.69 574.90 104.39 o -27 3 1 14824.82 15468.55 656.36 o -25 3 1 13003.68 13043.39 475.52 o -23 3 1 11363.99 11561.86 377.95 o -21 3 1 8050.48 8442.78 239.91 o -19 3 1 2100.75 2397.53 141.18 o -17 3 1 3887.61 3393.20 138.65 o -15 3 1 1799.70 1543.53 117.45 o -13 3 1 3119.40 2893.53 115.03 o -11 3 1 11120.66 10470.47 212.90 o -9 3 1 14377.25 13325.32 231.36 o -7 3 1 18797.15 18058.84 263.58 o -5 3 1 10519.39 9785.39 175.48 o -3 3 1 2327.60 2025.30 59.83 o -1 3 1 7356.14 7909.94 113.38 o 1 3 1 7017.51 7471.40 123.05 o 3 3 1 15234.52 15297.08 192.69 o 5 3 1 47909.30 50377.39 447.66 o 7 3 1 56511.09 56913.74 571.53 o 9 3 1 74819.30 77710.70 797.78 o 11 3 1 79020.44 80946.47 784.61 o 13 3 1 66583.93 67479.73 711.83 o 15 3 1 53389.43 53697.02 630.68 o 17 3 1 45209.58 44145.37 575.56 o 19 3 1 24538.05 24971.47 615.82 o 21 3 1 8917.87 8840.08 356.03 o 23 3 1 6704.69 6936.48 306.21 o 25 3 1 1972.69 1967.09 229.76 o -26 4 1 96.32 -82.36 120.75 o -24 4 1 911.09 1041.49 173.07 o -22 4 1 867.86 852.44 102.81 o -20 4 1 1825.75 1743.83 141.85 o -18 4 1 5051.83 4823.23 178.24 o -16 4 1 14017.53 13438.06 291.58 o -14 4 1 15128.65 14976.25 299.03 o -12 4 1 26428.21 25349.47 387.88 o -10 4 1 44530.25 43085.90 521.00 o -8 4 1 35365.37 34690.92 438.70 o -6 4 1 56261.65 54867.26 576.19 o -4 4 1 49800.14 49146.62 463.80 o -2 4 1 29771.32 28121.83 373.75 o 0 4 1 31308.97 31184.58 366.61 o 2 4 1 17897.68 16763.26 226.58 o 4 4 1 5301.85 5187.07 114.47 o 6 4 1 1589.67 1752.24 90.73 o 8 4 1 2620.07 2577.50 108.34 o 10 4 1 418.09 427.58 65.07 o 12 4 1 33.58 65.79 31.93 o 14 4 1 21.05 37.45 29.73 o 16 4 1 1.53 5.92 30.60 o 18 4 1 251.45 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335.43 66.83 o -14 6 1 137.06 180.86 54.59 o -12 6 1 540.96 545.18 81.86 o -10 6 1 2554.95 2475.05 146.94 o -8 6 1 1968.24 2080.58 137.64 o -6 6 1 6623.29 6039.69 200.39 o -4 6 1 1009.77 1010.62 96.67 o -2 6 1 48.74 82.80 40.95 o 0 6 1 0.02 20.03 24.90 o 2 6 1 3968.34 3815.37 138.75 o 4 6 1 9015.70 9150.59 227.15 o 6 6 1 7338.50 7410.48 210.10 o 8 6 1 20357.46 20650.46 411.53 o 10 6 1 27398.48 27558.71 458.61 o 12 6 1 18059.74 18311.63 375.30 o 14 6 1 15778.47 15461.91 350.56 o 16 6 1 18642.18 19099.19 405.16 o 18 6 1 6507.96 6218.10 297.51 o 20 6 1 3548.85 3676.11 286.51 o -19 7 1 218.07 200.17 69.35 o -17 7 1 1094.52 1209.89 131.19 o -15 7 1 1251.31 1458.47 143.37 o -13 7 1 1712.15 1689.75 150.38 o -11 7 1 1339.63 1416.37 134.94 o -9 7 1 2903.19 2901.16 168.18 o -7 7 1 4154.03 3913.36 167.18 o -5 7 1 1170.73 1307.95 138.58 o -3 7 1 52.91 210.43 57.50 o -1 7 1 2577.54 2277.44 206.85 o 1 7 1 124.56 89.85 48.30 o 3 7 1 3400.22 3238.74 175.31 o 5 7 1 4730.01 4266.18 191.84 o 7 7 1 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