#------------------------------------------------------------------------------ #$Date: 2023-12-07 04:52:34 +0200 (Thu, 07 Dec 2023) $ #$Revision: 288111 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312365.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_2312365 _cell_angle_alpha 90.000 _cell_angle_beta 96.106 _cell_angle_gamma 90.000 _cell_length_a 7.7340 _cell_length_b 19.0096 _cell_length_c 10.6154 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file eq3014I_AW2829Usup2.hkl _cod_data_source_block I_AW2829U _shelx_title ' AW2829U_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.09 _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 121865.56 128056.52 1408.90 o 4 0 0 64938.23 66073.08 542.92 o 6 0 0 4577.46 4607.80 73.86 o 8 0 0 26.96 32.35 42.94 o 10 0 0 370.87 465.76 76.66 o 1 1 0 1434.10 1575.86 13.99 o 2 1 0 12242.99 12680.25 80.12 o 3 1 0 3331.18 3364.13 31.95 o 4 1 0 47288.29 48806.98 289.43 o 5 1 0 5253.88 5154.77 51.17 o 6 1 0 22836.39 22855.56 157.50 o 7 1 0 2945.12 2931.71 60.31 o 8 1 0 18305.46 17766.57 221.00 o 9 1 0 3219.64 3364.08 107.38 o 10 1 0 6519.97 6698.26 242.42 o 0 2 0 24255.58 27178.38 254.19 o 1 2 0 88774.20 92934.62 526.83 o 2 2 0 51815.97 53595.78 351.34 o 3 2 0 41345.48 41746.23 245.31 o 4 2 0 18960.39 19307.12 127.10 o 5 2 0 16886.88 16784.14 118.45 o 6 2 0 3738.89 3907.33 58.53 o 7 2 0 2166.64 2190.57 53.75 o 8 2 0 271.16 261.03 39.51 o 9 2 0 17.01 40.49 37.44 o 10 2 0 246.41 193.15 60.96 o 1 3 0 1558.56 1697.53 17.85 o 2 3 0 6153.73 6800.39 48.48 o 3 3 0 11473.46 11256.92 77.83 o 4 3 0 1222.00 1328.97 22.64 o 5 3 0 28736.00 28580.89 190.59 o 6 3 0 1479.55 1554.86 31.68 o 7 3 0 17255.33 17247.23 173.99 o 8 3 0 131.48 144.52 35.36 o 9 3 0 15052.54 14848.92 210.10 o 10 3 0 96.04 83.45 59.82 o 0 4 0 8353.75 8976.54 79.17 o 1 4 0 70875.57 73948.68 413.61 o 2 4 0 1892.07 1731.19 20.15 o 3 4 0 31791.95 31384.06 196.89 o 4 4 0 7746.76 7664.47 64.44 o 5 4 0 14854.69 14688.28 107.16 o 6 4 0 1995.50 2013.62 36.33 o 7 4 0 2372.08 2398.78 58.15 o 8 4 0 598.94 554.59 45.53 o 9 4 0 75.98 36.26 49.23 o 10 4 0 45.88 11.31 79.57 o 1 5 0 935.95 966.46 13.66 o 2 5 0 1605.68 1564.88 18.91 o 3 5 0 7528.19 7693.71 61.02 o 4 5 0 14594.08 14541.45 102.03 o 5 5 0 8205.63 8131.41 69.91 o 6 5 0 12874.52 12952.69 106.38 o 7 5 0 5105.25 5086.67 111.05 o 8 5 0 11853.55 11994.38 199.55 o 9 5 0 3197.66 3223.54 137.44 o 10 5 0 6178.05 6255.48 172.45 o 0 6 0 99610.09 105222.52 830.78 o 1 6 0 1164.40 1297.07 17.00 o 2 6 0 50212.79 50688.28 292.82 o 3 6 0 21.39 28.44 7.91 o 4 6 0 33005.23 32842.78 211.24 o 5 6 0 56.14 96.65 11.93 o 6 6 0 8877.29 8904.69 81.16 o 7 6 0 30.51 32.56 23.06 o 8 6 0 164.55 125.83 46.54 o 9 6 0 22.65 -48.08 55.62 o 10 6 0 78.92 183.60 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34830.35 34650.69 208.72 o 2 10 0 3538.45 3419.35 35.22 o 3 10 0 24889.53 24655.44 159.09 o 4 10 0 2525.96 2574.52 34.80 o 5 10 0 10096.49 10150.52 103.85 o 6 10 0 28.07 36.54 18.85 o 7 10 0 727.37 674.32 47.24 o 8 10 0 209.64 250.69 46.36 o 9 10 0 3.48 108.11 54.66 o 10 10 0 166.80 156.07 66.84 o 1 11 0 47.72 49.53 7.72 o 2 11 0 1928.84 1906.02 26.57 o 3 11 0 2872.00 2726.01 42.20 o 4 11 0 8067.67 7954.59 85.45 o 5 11 0 3888.03 3982.34 60.53 o 6 11 0 10061.04 10003.54 114.31 o 7 11 0 5204.84 5299.12 108.07 o 8 11 0 9128.49 9130.69 169.06 o 9 11 0 4285.70 4315.31 145.30 o 10 11 0 2554.24 2544.64 262.25 o 0 12 0 56523.40 58733.04 486.69 o 1 12 0 1125.55 1212.77 22.03 o 2 12 0 18936.39 18992.03 127.78 o 3 12 0 374.58 419.31 20.23 o 4 12 0 16369.41 16362.41 144.87 o 5 12 0 926.10 972.43 36.29 o 6 12 0 2221.99 2249.88 57.78 o 7 12 0 224.39 255.03 41.59 o 8 12 0 69.13 161.23 59.21 o 9 12 0 1.05 -52.89 52.89 o 1 13 0 317.60 341.72 15.04 o 2 13 0 1797.90 1791.40 28.80 o 3 13 0 1380.94 1414.85 35.46 o 4 13 0 8512.32 8504.13 93.01 o 5 13 0 1155.50 1185.39 40.01 o 6 13 0 7119.75 7070.20 103.17 o 7 13 0 1657.20 1535.70 71.33 o 8 13 0 7711.21 7705.31 156.74 o 9 13 0 1108.89 987.43 158.54 o 0 14 0 12755.28 12532.38 141.34 o 1 14 0 23425.37 23746.93 168.42 o 2 14 0 8959.23 8918.69 84.44 o 3 14 0 13255.78 13201.85 123.07 o 4 14 0 4666.76 4665.84 67.05 o 5 14 0 5701.03 5632.29 82.28 o 6 14 0 1677.10 1621.81 59.84 o 7 14 0 247.99 251.50 41.78 o 8 14 0 114.09 95.72 46.67 o 9 14 0 92.39 113.31 60.76 o 1 15 0 1587.38 1705.98 32.68 o 2 15 0 38.83 48.26 15.25 o 3 15 0 7419.36 7325.91 84.69 o 4 15 0 1057.24 994.14 44.07 o 5 15 0 14639.24 14338.62 153.31 o 6 15 0 303.07 331.61 38.38 o 7 15 0 9751.67 9743.76 159.37 o 8 15 0 362.32 284.08 65.20 o 9 15 0 7235.13 7332.57 259.70 o 0 16 0 4262.98 4416.20 77.52 o 1 16 0 35152.00 35360.82 255.33 o 2 16 0 3900.09 3741.89 57.61 o 3 16 0 18141.38 17867.75 159.06 o 4 16 0 469.31 480.57 35.12 o 5 16 0 4888.82 4879.68 85.77 o 6 16 0 84.94 98.33 38.59 o 7 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735.59 690.25 64.31 o 7 20 0 1269.44 1297.52 101.25 o 1 21 0 337.75 403.51 56.37 o 2 21 0 193.30 200.44 50.95 o 3 21 0 3159.19 3208.10 91.87 o 4 21 0 393.83 284.10 46.77 o 5 21 0 6341.20 6150.10 131.75 o 6 21 0 832.18 718.88 76.71 o 0 22 0 2534.63 2412.48 152.71 o 1 22 0 17506.57 17639.72 289.17 o 2 22 0 814.18 842.52 74.29 o 3 22 0 10861.69 10774.13 189.62 o 4 22 0 917.67 848.11 62.37 o 5 22 0 4504.43 4433.53 117.71 o 6 22 0 59.32 43.02 58.86 o 1 23 0 114.83 257.63 59.26 o 2 23 0 1020.97 1037.51 109.70 o 3 23 0 2598.21 2505.09 121.14 o 4 23 0 4245.93 4371.40 156.48 o 5 23 0 2560.33 2552.28 113.96 o 0 24 0 17026.35 17326.57 420.29 o 1 24 0 1502.60 1464.96 103.72 o 2 24 0 11652.47 11334.78 233.08 o 3 24 0 793.12 718.08 90.64 o 4 24 0 6633.41 6611.21 182.25 o 5 24 0 914.08 759.42 111.32 o 1 25 0 19.27 27.19 58.65 o 2 25 0 803.48 902.04 158.34 o 3 25 0 492.87 524.49 80.24 o 4 25 0 2385.45 2465.50 191.79 o 0 26 0 7751.93 7539.77 279.92 o 1 26 0 5965.43 5784.08 178.73 o 2 26 0 7452.07 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61012.39 62893.53 356.51 o 2 6 1 23.66 64.80 7.44 o 3 6 1 54131.84 54119.82 316.43 o 4 6 1 487.65 623.88 18.36 o 5 6 1 38676.61 38447.98 240.91 o 6 6 1 19.04 33.31 15.09 o 7 6 1 11006.48 11043.74 141.32 o 8 6 1 252.19 290.41 53.13 o 9 6 1 1944.68 2076.47 110.03 o 10 6 1 1.35 30.08 60.12 o -10 7 1 232.15 401.17 71.46 o -9 7 1 8094.39 8057.53 262.44 o -8 7 1 3600.77 3521.91 101.31 o -7 7 1 14497.64 14160.78 144.21 o -6 7 1 7324.91 7166.61 74.80 o -5 7 1 30745.74 30712.10 205.04 o -4 7 1 13066.06 13260.86 98.98 o -3 7 1 31692.03 31629.50 193.59 o -2 7 1 12864.74 13196.27 92.11 o -1 7 1 28464.99 28981.82 185.56 o 0 7 1 7195.17 7461.47 54.55 o 1 7 1 9122.41 9544.97 65.17 o 2 7 1 12.53 24.24 6.94 o 3 7 1 333.00 396.15 13.65 o 4 7 1 67.11 90.85 10.19 o 5 7 1 1760.45 1716.86 31.65 o 6 7 1 1050.90 1042.89 38.04 o 7 7 1 4503.31 4491.97 84.51 o 8 7 1 1936.40 1876.42 142.70 o 9 7 1 5389.36 5465.00 157.62 o 10 7 1 569.47 532.19 76.86 o -10 8 1 1854.72 2029.08 122.50 o -9 8 1 1322.22 1465.54 100.26 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