#------------------------------------------------------------------------------ #$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109085.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_2109085 _cell_angle_alpha 90.000 _cell_angle_beta 102.705 _cell_angle_gamma 90.000 _cell_length_a 5.8396 _cell_length_b 10.1442 _cell_length_c 7.2368 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file aw5073MIE_120Ksup10.hkl _cod_data_source_block MIE_120K _shelx_title ' MIE_120K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.88 _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 26857.76 25637.11 61.32 o 4 0 0 5170.51 5050.62 34.21 o 6 0 0 837.05 858.67 16.35 o 1 1 0 1731.25 1834.86 13.81 o 2 1 0 80.44 108.63 1.88 o 3 1 0 5146.07 5178.71 17.06 o 4 1 0 405.76 400.90 4.69 o 5 1 0 4043.12 4081.82 22.42 o 6 1 0 619.91 621.99 10.54 o 7 1 0 2221.39 2218.09 18.10 o 0 2 0 12895.94 13280.90 77.92 o 1 2 0 10074.99 10366.97 100.55 o 2 2 0 11316.04 11674.74 42.55 o 3 2 0 6201.83 6232.83 16.58 o 4 2 0 4545.82 4562.31 23.38 o 5 2 0 1482.66 1500.42 13.80 o 6 2 0 710.81 706.51 13.59 o 7 2 0 70.55 73.46 3.41 o 1 3 0 44.09 55.03 1.75 o 2 3 0 2527.56 2503.92 22.72 o 3 3 0 786.51 796.85 5.71 o 4 3 0 3931.20 3838.70 13.90 o 5 3 0 1466.65 1449.02 10.21 o 6 3 0 2523.50 2512.92 19.83 o 7 3 0 691.79 684.44 13.28 o 0 4 0 866.03 852.73 11.61 o 1 4 0 20989.83 20851.42 145.11 o 2 4 0 679.59 687.17 4.88 o 3 4 0 8841.59 8961.32 19.79 o 4 4 0 123.75 127.36 2.40 o 5 4 0 2191.59 2187.84 22.76 o 6 4 0 6.89 7.45 1.74 o 7 4 0 258.38 247.61 7.33 o 1 5 0 16.79 19.16 0.98 o 2 5 0 1942.32 1927.20 8.16 o 3 5 0 45.25 47.07 1.82 o 4 5 0 2890.34 2917.45 19.93 o 5 5 0 43.97 51.27 2.20 o 6 5 0 2316.59 2295.72 17.78 o 0 6 0 4009.68 3982.24 29.14 o 1 6 0 11208.19 11179.69 35.96 o 2 6 0 3187.82 3182.96 17.19 o 3 6 0 4366.05 4358.12 24.70 o 4 6 0 1125.26 1105.26 8.11 o 5 6 0 920.65 878.97 10.60 o 6 6 0 155.60 149.66 5.17 o 1 7 0 64.10 69.46 2.03 o 2 7 0 850.06 837.64 7.01 o 3 7 0 724.81 731.81 7.21 o 4 7 0 1460.47 1486.53 13.16 o 5 7 0 1350.69 1354.05 12.84 o 6 7 0 844.86 838.05 12.22 o 0 8 0 6169.10 6162.46 39.52 o 1 8 0 659.64 635.69 5.95 o 2 8 0 5108.84 5107.02 23.25 o 3 8 0 513.53 515.10 7.37 o 4 8 0 2579.76 2607.36 19.85 o 5 8 0 93.17 93.08 3.78 o 1 9 0 243.67 248.88 4.00 o 2 9 0 21.73 26.10 1.49 o 3 9 0 1255.90 1269.97 16.13 o 4 9 0 2.04 12.76 3.51 o 5 9 0 1325.84 1359.94 16.22 o 0 10 0 4971.01 5002.03 37.01 o 1 10 0 466.24 466.44 8.65 o 2 10 0 3030.65 3083.14 37.16 o 3 10 0 312.36 312.68 6.34 o 4 10 0 806.21 794.33 11.85 o 1 11 0 96.68 103.97 3.09 o 2 11 0 26.07 29.34 1.89 o 3 11 0 454.79 484.15 8.23 o 4 11 0 171.97 181.36 5.58 o 0 12 0 435.16 445.83 10.19 o 1 12 0 1514.79 1527.73 13.20 o 2 12 0 342.87 345.32 8.49 o 3 12 0 1022.98 1021.78 15.54 o 1 13 0 4.73 6.18 1.72 o -7 0 1 7.02 10.25 2.21 o -5 0 1 1172.07 1201.46 17.92 o -3 0 1 8738.90 8982.60 53.89 o -1 0 1 15995.84 16149.76 121.52 o 1 0 1 22012.54 22144.24 328.89 o 3 0 1 18323.45 18129.54 53.48 o 5 0 1 6255.72 6268.39 31.67 o 7 0 1 809.60 815.56 18.22 o -7 1 1 317.64 322.53 6.24 o -6 1 1 4953.27 4943.20 28.70 o -5 1 1 869.57 863.75 7.25 o -4 1 1 9138.79 9096.22 23.45 o -3 1 1 2302.05 2324.85 13.30 o -2 1 1 8388.46 8591.16 51.91 o -1 1 1 2282.63 2348.58 10.07 o 0 1 1 3061.46 3140.37 10.01 o 1 1 1 243.43 270.79 2.17 o 2 1 1 20.97 38.07 0.81 o 3 1 1 390.69 393.94 3.59 o 4 1 1 1266.98 1220.96 7.64 o 5 1 1 114.18 115.99 3.10 o 6 1 1 1914.46 1894.76 13.97 o 7 1 1 64.02 78.77 4.37 o -7 2 1 32.27 35.20 2.18 o -6 2 1 97.51 95.89 3.12 o -5 2 1 263.07 278.39 5.27 o -4 2 1 893.10 909.95 6.57 o -3 2 1 4116.40 4185.60 11.28 o -2 2 1 5424.04 5542.67 34.09 o -1 2 1 19429.78 19785.65 191.06 o 0 2 1 16077.43 16044.07 192.60 o 1 2 1 19705.54 19880.21 99.88 o 2 2 1 9981.62 10177.84 41.05 o 3 2 1 7224.66 7182.04 24.22 o 4 2 1 2998.96 2953.80 13.56 o 5 2 1 2052.23 2078.26 28.81 o 6 2 1 928.17 923.56 12.31 o 7 2 1 429.74 422.55 8.30 o -7 3 1 2151.71 2136.03 16.32 o -6 3 1 954.20 962.48 17.33 o -5 3 1 4216.12 4251.87 26.83 o -4 3 1 2072.43 2074.43 10.33 o -3 3 1 6216.17 6320.54 23.09 o -2 3 1 3408.91 3471.49 16.71 o -1 3 1 5959.12 6117.87 34.69 o 0 3 1 1230.22 1228.18 8.92 o 1 3 1 1153.18 1196.00 7.03 o 2 3 1 171.50 203.81 2.35 o 3 3 1 243.76 249.67 3.82 o 4 3 1 495.01 496.86 5.79 o 5 3 1 1169.64 1160.47 8.94 o 6 3 1 368.05 363.89 7.48 o -7 4 1 2.33 5.71 2.38 o -6 4 1 59.97 61.44 2.63 o -5 4 1 5.17 3.89 1.13 o -4 4 1 2483.78 2456.52 11.82 o -3 4 1 0.59 40.01 18.96 o -2 4 1 11091.02 11263.11 70.70 o -1 4 1 191.65 180.63 5.42 o 0 4 1 19475.40 19589.59 200.74 o 1 4 1 816.95 802.90 3.66 o 2 4 1 15498.38 15498.79 62.90 o 3 4 1 361.23 381.32 3.43 o 4 4 1 7273.62 7466.49 40.73 o 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7.92 o 1 7 1 189.64 184.72 1.91 o 2 7 1 29.84 31.88 1.59 o 3 7 1 101.41 109.52 2.99 o 4 7 1 294.12 291.70 5.68 o 5 7 1 536.80 544.19 9.31 o 6 7 1 297.04 302.09 8.54 o -6 8 1 7.70 13.90 2.44 o -5 8 1 215.38 211.21 5.43 o -4 8 1 10.75 16.23 2.68 o -3 8 1 2097.24 2053.08 13.48 o -2 8 1 380.51 406.71 14.86 o -1 8 1 6237.45 6260.28 20.14 o 0 8 1 1224.86 1219.57 8.18 o 1 8 1 7192.08 7211.36 22.13 o 2 8 1 814.36 814.74 11.09 o 3 8 1 3777.37 3820.23 25.16 o 4 8 1 168.33 172.89 4.70 o 5 8 1 1285.84 1269.78 16.65 o -5 9 1 2.80 3.86 1.86 o -4 9 1 2492.18 2568.65 21.29 o -3 9 1 64.61 68.22 2.50 o -2 9 1 2037.49 2074.57 27.54 o -1 9 1 22.10 26.15 1.55 o 0 9 1 673.36 669.67 6.49 o 1 9 1 75.51 72.11 2.26 o 2 9 1 1.58 7.63 1.65 o 3 9 1 125.37 121.63 3.93 o 4 9 1 377.86 398.15 8.30 o 5 9 1 8.61 12.50 2.47 o -4 10 1 163.14 163.53 5.15 o -3 10 1 1127.46 1133.75 19.27 o -2 10 1 360.62 353.79 6.49 o -1 10 1 2237.27 2239.20 17.09 o 0 10 1 447.83 441.85 7.59 o 1 10 1 2975.77 3020.19 28.47 o 2 10 1 408.67 385.33 7.26 o 3 10 1 2717.61 2712.80 28.08 o 4 10 1 261.81 258.39 6.27 o -4 11 1 1008.92 1073.88 22.72 o -3 11 1 636.50 637.34 8.86 o -2 11 1 663.71 668.32 8.31 o -1 11 1 353.43 349.37 5.45 o 0 11 1 163.38 158.79 3.92 o 1 11 1 11.57 19.35 2.33 o 2 11 1 3.95 8.39 2.19 o 3 11 1 35.56 41.30 2.88 o -3 12 1 137.05 134.10 5.23 o -2 12 1 765.57 777.24 17.63 o -1 12 1 494.44 497.17 7.28 o 0 12 1 1511.04 1518.97 27.70 o 1 12 1 565.63 579.29 13.26 o 2 12 1 1376.55 1410.37 26.56 o -1 13 1 394.27 423.73 8.91 o 0 13 1 8.71 11.91 1.85 o -6 0 2 235.39 245.46 7.62 o -4 0 2 232.07 245.58 3.37 o -2 0 2 7159.18 7208.48 37.32 o 0 0 2 25971.54 24367.99 381.90 o 2 0 2 17333.26 17241.57 85.57 o 4 0 2 7016.31 6875.78 24.84 o 6 0 2 2538.72 2568.03 30.37 o -7 1 2 2495.75 2440.41 16.85 o -6 1 2 577.70 579.44 6.85 o -5 1 2 7023.58 7105.40 34.79 o -4 1 2 1313.09 1288.47 7.07 o -3 1 2 14438.72 14597.36 109.08 o -2 1 2 1485.68 1525.75 7.59 o -1 1 2 17884.41 17751.80 144.06 o 0 1 2 2163.60 2202.69 6.37 o 1 1 2 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1511.83 8.16 o 3 6 2 4710.54 4775.54 16.96 o 4 6 2 1076.62 1090.48 11.65 o 5 6 2 1872.87 1860.01 15.50 o 6 6 2 469.10 474.12 11.92 o -6 7 2 1108.07 1103.33 13.54 o -5 7 2 2511.82 2506.95 19.50 o -4 7 2 2720.84 2708.85 32.47 o -3 7 2 3435.38 3483.30 35.56 o -2 7 2 2799.78 2723.52 13.87 o -1 7 2 2721.01 2754.35 17.39 o 0 7 2 1125.37 1097.98 7.06 o 1 7 2 1565.96 1485.30 6.16 o 2 7 2 93.27 103.11 2.41 o 3 7 2 262.76 260.81 4.86 o 4 7 2 29.61 31.28 2.68 o 5 7 2 49.39 51.28 3.07 o -6 8 2 35.70 42.81 3.28 o -5 8 2 21.73 26.66 2.07 o -4 8 2 130.04 121.19 3.58 o -3 8 2 59.47 57.17 2.45 o -2 8 2 1198.62 1206.79 10.03 o -1 8 2 271.57 266.81 5.27 o 0 8 2 3184.04 3223.15 21.84 o 1 8 2 462.51 461.87 6.67 o 2 8 2 4464.34 4491.75 28.78 o 3 8 2 627.63 624.02 8.97 o 4 8 2 3270.25 3257.29 43.75 o 5 8 2 290.16 298.95 7.52 o -5 9 2 2381.33 2433.31 18.05 o -4 9 2 0.62 3.66 1.82 o -3 9 2 3737.28 3858.20 45.78 o -2 9 2 5.40 10.93 2.49 o -1 9 2 3191.08 3184.97 23.92 o 0 9 2 0.90 3.28 1.31 o 1 9 2 1051.41 1023.84 10.84 o 2 9 2 8.71 13.08 1.95 o 3 9 2 43.65 71.30 9.33 o 4 9 2 19.24 19.48 2.61 o -4 10 2 24.08 28.32 2.72 o -3 10 2 48.21 45.87 2.64 o -2 10 2 844.14 847.82 8.69 o -1 10 2 170.65 166.34 4.60 o 0 10 2 2523.33 2502.81 20.03 o 1 10 2 300.42 287.92 6.17 o 2 10 2 2398.61 2417.70 16.90 o 3 10 2 276.23 273.86 5.65 o 4 10 2 1177.41 1214.96 15.03 o -4 11 2 607.95 617.58 11.63 o -3 11 2 1176.12 1212.00 23.93 o -2 11 2 678.69 677.52 8.20 o -1 11 2 1162.62 1207.39 26.94 o 0 11 2 576.60 565.24 7.73 o 1 11 2 324.64 327.01 6.97 o 2 11 2 261.67 246.24 6.35 o 3 11 2 0.02 1.20 1.76 o -2 12 2 44.21 48.68 2.50 o -1 12 2 650.05 667.71 20.87 o 0 12 2 273.56 277.99 6.70 o 1 12 2 850.86 861.23 18.60 o 2 12 2 452.95 469.54 10.84 o -7 0 3 1541.13 1483.29 16.54 o -5 0 3 1236.74 1161.25 11.61 o -3 0 3 0.94 3.33 1.31 o -1 0 3 2040.10 2079.04 9.94 o 1 0 3 7128.64 7023.95 31.46 o 3 0 3 8583.60 8373.73 44.03 o 5 0 3 4832.39 4917.91 39.88 o -7 1 3 319.33 309.76 5.41 o -6 1 3 3441.38 3418.37 14.85 o -5 1 3 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7735.69 7592.59 22.59 o 2 3 3 757.41 780.24 9.76 o 3 3 3 1260.51 1278.77 12.05 o 4 3 3 29.21 33.39 2.40 o 5 3 3 21.26 25.52 1.90 o 6 3 3 2.56 5.61 1.89 o -7 4 3 16.47 25.18 1.97 o -6 4 3 1176.53 1168.21 9.91 o -5 4 3 76.52 84.92 2.72 o -4 4 3 253.02 256.04 5.14 o -3 4 3 184.26 189.87 2.93 o -2 4 3 660.03 651.69 5.08 o -1 4 3 12.58 30.78 5.18 o 0 4 3 3837.93 3747.83 12.43 o 1 4 3 627.04 618.12 3.29 o 2 4 3 5651.43 5596.22 17.39 o 3 4 3 395.35 396.67 4.77 o 4 4 3 4581.41 4582.60 19.35 o 5 4 3 66.82 74.37 2.93 o 6 4 3 1999.16 2011.94 15.77 o -6 5 3 117.03 115.69 3.90 o -5 5 3 5453.03 5525.63 24.52 o -4 5 3 217.00 229.95 3.73 o -3 5 3 9598.93 9753.70 55.85 o -2 5 3 270.21 293.66 4.73 o -1 5 3 8397.34 8388.13 47.41 o 0 5 3 356.78 361.29 3.10 o 1 5 3 5103.01 4965.58 23.57 o 2 5 3 204.14 195.62 2.69 o 3 5 3 1691.35 1649.53 10.46 o 4 5 3 57.11 58.19 2.34 o 5 5 3 71.04 74.97 3.00 o -6 6 3 782.52 810.27 10.15 o -5 6 3 83.43 88.80 3.07 o -4 6 3 161.70 170.73 3.75 o -3 6 3 40.30 47.99 3.61 o -2 6 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