#------------------------------------------------------------------------------ #$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109086.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_2109086 _cell_angle_alpha 90.000 _cell_angle_beta 102.711 _cell_angle_gamma 90.000 _cell_length_a 5.8272 _cell_length_b 10.1348 _cell_length_c 7.2028 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file aw5073MIE_100Ksup11.hkl _cod_data_source_block MIE_100K _shelx_title ' MIE_100K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.49 _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 27387.83 26552.45 113.05 o 4 0 0 5599.07 5503.74 29.12 o 6 0 0 1004.30 1050.05 30.45 o 1 1 0 1709.81 1807.13 13.17 o 2 1 0 82.32 109.67 1.56 o 3 1 0 5262.36 5266.58 22.27 o 4 1 0 427.38 416.41 4.75 o 5 1 0 4432.96 4438.31 39.21 o 6 1 0 713.65 707.52 7.27 o 7 1 0 2708.60 2707.00 19.90 o 0 2 0 13019.77 13542.76 190.69 o 1 2 0 10188.18 10533.98 95.92 o 2 2 0 11636.13 11938.01 55.48 o 3 2 0 6465.81 6453.57 25.83 o 4 2 0 4977.67 4969.94 19.50 o 5 2 0 1661.24 1666.49 11.66 o 6 2 0 879.07 873.31 15.85 o 7 2 0 89.24 92.57 3.86 o 1 3 0 42.16 52.98 2.51 o 2 3 0 2596.39 2588.56 22.74 o 3 3 0 799.24 824.03 10.21 o 4 3 0 4246.76 4147.21 11.97 o 5 3 0 1621.37 1620.73 11.30 o 6 3 0 2962.77 2970.33 22.16 o 7 3 0 858.92 850.46 11.62 o 0 4 0 914.41 921.87 10.87 o 1 4 0 21754.46 21863.97 168.23 o 2 4 0 740.98 761.10 5.10 o 3 4 0 9510.85 9582.09 27.24 o 4 4 0 153.95 155.11 3.05 o 5 4 0 2541.80 2553.06 20.56 o 6 4 0 4.26 8.47 1.99 o 7 4 0 343.82 324.88 8.38 o 1 5 0 18.95 21.86 1.11 o 2 5 0 2044.91 2028.18 8.34 o 3 5 0 54.29 60.57 2.56 o 4 5 0 3193.13 3233.20 21.29 o 5 5 0 56.07 62.75 2.48 o 6 5 0 2790.32 2747.55 19.48 o 0 6 0 4247.73 4324.14 20.92 o 1 6 0 12185.36 12198.72 55.72 o 2 6 0 3432.28 3456.21 15.33 o 3 6 0 4971.13 4944.53 31.54 o 4 6 0 1260.75 1246.18 8.59 o 5 6 0 1156.49 1129.57 12.06 o 6 6 0 180.86 179.97 5.76 o 1 7 0 72.39 87.80 4.85 o 2 7 0 911.54 900.92 7.26 o 3 7 0 830.89 832.02 7.68 o 4 7 0 1665.60 1690.55 13.36 o 5 7 0 1643.81 1672.23 14.31 o 6 7 0 1067.06 1068.47 13.83 o 0 8 0 7054.06 7057.73 28.32 o 1 8 0 776.81 755.06 6.43 o 2 8 0 5914.42 5915.17 18.27 o 3 8 0 644.13 641.12 8.86 o 4 8 0 3117.49 3140.41 19.17 o 5 8 0 145.43 137.41 4.93 o 1 9 0 285.86 291.92 4.37 o 2 9 0 28.96 36.03 1.97 o 3 9 0 1527.56 1525.84 13.13 o 4 9 0 1.24 16.89 3.40 o 5 9 0 1717.20 1754.73 17.81 o 0 10 0 6108.37 6190.82 48.86 o 1 10 0 548.85 550.30 6.90 o 2 10 0 3817.31 3864.17 33.56 o 3 10 0 371.52 369.13 7.33 o 4 10 0 1098.25 1085.83 18.23 o 1 11 0 118.26 128.31 3.45 o 2 11 0 37.46 42.97 2.28 o 3 11 0 575.37 597.16 9.13 o 4 11 0 242.06 246.88 7.59 o 0 12 0 606.63 627.45 13.40 o 1 12 0 2036.63 2079.84 27.17 o 2 12 0 491.92 483.69 9.97 o 3 12 0 1409.55 1407.56 16.03 o 1 13 0 5.69 6.62 1.94 o -7 0 1 6.14 7.45 2.23 o -5 0 1 1306.25 1323.82 12.42 o -3 0 1 9004.36 9096.29 42.08 o -1 0 1 15985.67 15963.80 66.06 o 1 0 1 22187.54 22159.54 42.22 o 3 0 1 19241.79 19093.99 204.02 o 5 0 1 7139.40 7181.25 27.74 o 7 0 1 1067.82 1072.79 20.92 o -7 1 1 385.14 398.25 6.74 o -6 1 1 5700.15 5645.98 25.91 o -5 1 1 962.10 955.44 7.58 o -4 1 1 9708.31 9586.10 23.61 o -3 1 1 2389.91 2405.36 12.90 o -2 1 1 8576.60 8649.67 38.27 o -1 1 1 2299.11 2365.76 8.30 o 0 1 1 3168.30 3279.38 9.34 o 1 1 1 234.63 263.02 2.11 o 2 1 1 32.98 54.34 1.14 o 3 1 1 397.68 402.38 4.73 o 4 1 1 1292.10 1235.22 8.00 o 5 1 1 127.03 130.27 3.29 o 6 1 1 2193.84 2191.23 14.93 o 7 1 1 78.69 88.03 4.74 o -7 2 1 34.14 36.86 2.45 o -6 2 1 110.98 109.54 3.36 o -5 2 1 306.94 323.95 4.83 o -4 2 1 941.70 953.58 6.69 o -3 2 1 4326.97 4364.15 13.58 o -2 2 1 5492.14 5550.80 29.34 o -1 2 1 19671.14 19851.10 29.10 o 0 2 1 16138.57 16358.84 119.59 o 1 2 1 20047.91 20265.03 138.99 o 2 2 1 10293.38 10481.35 38.25 o 3 2 1 7704.22 7606.27 24.36 o 4 2 1 3290.75 3216.20 10.98 o 5 2 1 2390.20 2395.81 11.73 o 6 2 1 1116.40 1103.51 13.46 o 7 2 1 573.08 560.99 9.57 o -7 3 1 2640.21 2606.81 17.91 o -6 3 1 1111.56 1126.63 14.51 o -5 3 1 4702.50 4730.46 21.70 o -4 3 1 2231.51 2241.58 11.88 o -3 3 1 6559.70 6594.33 18.91 o -2 3 1 3531.79 3599.40 20.71 o -1 3 1 6182.30 6298.19 30.40 o 0 3 1 1305.18 1319.79 8.51 o 1 3 1 1237.87 1286.79 6.64 o 2 3 1 151.61 182.86 1.75 o 3 3 1 235.04 251.84 7.17 o 4 3 1 505.14 512.93 4.98 o 5 3 1 1298.90 1309.20 9.49 o 6 3 1 419.65 422.53 7.42 o -7 4 1 6.02 9.00 2.14 o -6 4 1 74.44 80.06 3.00 o -5 4 1 9.96 10.47 1.31 o -4 4 1 2733.47 2711.54 12.37 o -3 4 1 1.54 7.21 1.82 o -2 4 1 11599.95 11880.49 71.93 o -1 4 1 210.28 198.32 3.33 o 0 4 1 20119.71 19923.92 116.30 o 1 4 1 867.92 871.29 5.35 o 2 4 1 16390.55 16412.24 64.41 o 3 4 1 410.98 432.31 3.43 o 4 4 1 8181.34 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o 0 7 1 903.14 922.65 11.65 o 1 7 1 232.93 231.93 3.60 o 2 7 1 32.18 35.19 1.65 o 3 7 1 96.62 103.89 3.08 o 4 7 1 351.94 351.79 6.30 o 5 7 1 616.97 613.62 9.95 o 6 7 1 387.93 401.84 9.93 o -5 8 1 267.99 266.01 6.16 o -4 8 1 20.72 32.66 4.57 o -3 8 1 2451.96 2430.95 13.80 o -2 8 1 471.27 488.87 12.41 o -1 8 1 7073.13 7082.65 25.27 o 0 8 1 1430.64 1428.43 11.26 o 1 8 1 8220.98 8212.60 36.97 o 2 8 1 982.16 976.24 7.32 o 3 8 1 4523.11 4555.02 21.30 o 4 8 1 229.97 229.89 5.45 o 5 8 1 1667.55 1647.29 20.21 o -5 9 1 3.58 7.70 2.23 o -4 9 1 3102.94 3170.27 21.79 o -3 9 1 73.39 73.85 2.67 o -2 9 1 2448.80 2462.03 22.66 o -1 9 1 25.63 27.26 1.69 o 0 9 1 824.20 823.79 7.45 o 1 9 1 78.16 75.94 2.39 o 2 9 1 4.53 11.75 3.10 o 3 9 1 132.08 126.60 4.07 o 4 9 1 448.30 465.93 8.64 o 5 9 1 7.51 15.71 2.93 o -4 10 1 186.90 183.06 5.80 o -3 10 1 1452.57 1474.05 12.35 o -2 10 1 428.76 417.95 5.70 o -1 10 1 2784.05 2784.37 15.07 o 0 10 1 541.51 534.28 10.55 o 1 10 1 3714.22 3747.25 27.55 o 2 10 1 500.20 482.68 7.54 o 3 10 1 3520.50 3463.44 34.91 o 4 10 1 322.08 316.79 6.96 o -4 11 1 1368.22 1422.31 24.23 o -3 11 1 850.76 849.91 9.43 o -2 11 1 867.44 875.54 9.34 o -1 11 1 460.67 463.97 6.28 o 0 11 1 221.27 215.05 4.36 o 1 11 1 15.14 23.79 1.87 o 2 11 1 2.60 6.56 2.46 o 3 11 1 50.49 55.10 3.30 o -3 12 1 206.82 211.05 6.49 o -2 12 1 1024.19 1022.31 10.61 o -1 12 1 681.12 691.45 8.10 o 0 12 1 2016.89 2034.17 25.42 o 1 12 1 780.97 790.08 18.62 o 2 12 1 1882.04 1887.48 17.89 o -1 13 1 567.04 596.17 9.61 o 0 13 1 14.23 17.00 2.29 o -6 0 2 268.91 269.75 8.21 o -4 0 2 235.47 250.19 6.08 o -2 0 2 7150.31 7174.37 28.35 o 0 0 2 25878.50 25397.24 153.83 o 2 0 2 17883.04 17537.86 57.60 o 4 0 2 7798.71 7740.52 28.07 o 6 0 2 3128.87 3132.32 33.66 o -7 1 2 3014.22 3016.29 31.28 o -6 1 2 654.55 661.58 6.97 o -5 1 2 7730.99 7780.50 28.80 o -4 1 2 1402.02 1379.12 7.71 o -3 1 2 15074.13 15006.46 68.77 o -2 1 2 1546.62 1585.48 7.63 o -1 1 2 18423.02 18369.51 94.75 o 0 1 2 2234.82 2293.96 6.53 o 1 1 2 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1322.60 1277.24 12.12 o 2 9 2 15.49 21.32 2.14 o 3 9 2 68.17 99.57 11.89 o 4 9 2 15.89 17.89 2.77 o -4 10 2 32.52 36.24 3.11 o -3 10 2 49.20 49.79 2.85 o -2 10 2 1043.42 1037.71 9.54 o -1 10 2 196.76 196.40 6.41 o 0 10 2 3097.68 3067.84 23.65 o 1 10 2 366.28 356.97 6.91 o 2 10 2 3052.82 3073.25 19.03 o 3 10 2 353.49 346.62 6.38 o 4 10 2 1622.37 1657.43 17.57 o -4 11 2 826.44 831.70 11.42 o -3 11 2 1577.32 1627.53 26.33 o -2 11 2 891.34 900.29 15.54 o -1 11 2 1546.99 1603.58 33.04 o 0 11 2 745.92 730.37 8.80 o 1 11 2 466.55 470.71 8.40 o 2 11 2 338.98 319.10 7.27 o 3 11 2 1.72 7.92 2.12 o -2 12 2 66.82 72.76 3.01 o -1 12 2 864.25 888.30 26.04 o 0 12 2 374.09 376.58 7.80 o 1 12 2 1155.19 1132.55 16.22 o 2 12 2 630.34 640.64 13.47 o -7 0 3 1888.77 1859.38 18.22 o -5 0 3 1429.49 1334.19 15.44 o -3 0 3 5.18 21.12 4.65 o -1 0 3 1948.12 1966.04 13.33 o 1 0 3 7179.33 7107.60 31.10 o 3 0 3 9191.98 9073.72 27.53 o 5 0 3 5690.32 5802.42 43.43 o -7 1 3 385.31 368.68 5.60 o -6 1 3 3954.13 3928.62 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4657.01 13.29 o 1 3 3 8407.65 8234.36 22.77 o 2 3 3 900.72 927.80 11.35 o 3 3 3 1501.71 1514.93 10.29 o 4 3 3 51.05 54.05 2.58 o 5 3 3 37.62 44.22 2.37 o 6 3 3 0.84 2.46 1.98 o -7 4 3 17.21 26.61 2.12 o -6 4 3 1429.37 1406.63 10.73 o -5 4 3 82.63 87.45 2.76 o -4 4 3 306.93 312.81 4.63 o -3 4 3 197.31 205.95 3.05 o -2 4 3 635.53 635.49 7.28 o -1 4 3 13.02 26.86 4.18 o 0 4 3 3883.97 3814.34 11.60 o 1 4 3 655.13 648.59 4.58 o 2 4 3 6035.11 5943.16 21.06 o 3 4 3 437.72 446.23 5.07 o 4 4 3 5296.75 5303.08 19.55 o 5 4 3 85.87 96.70 3.38 o 6 4 3 2591.73 2646.04 18.69 o -6 5 3 125.82 124.48 4.10 o -5 5 3 6354.05 6385.06 33.42 o -4 5 3 234.34 247.65 3.89 o -3 5 3 10594.50 10849.58 61.09 o -2 5 3 294.24 320.94 4.71 o -1 5 3 9223.21 9226.53 25.71 o 0 5 3 381.51 387.51 3.21 o 1 5 3 5825.61 5698.85 19.35 o 2 5 3 213.26 207.64 2.79 o 3 5 3 2090.48 2045.14 12.06 o 4 5 3 57.61 61.41 2.48 o 5 5 3 119.13 124.64 3.59 o -6 6 3 970.90 1007.94 11.26 o -5 6 3 120.04 129.00 3.68 o -4 6 3 198.99 207.65 4.13 o 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