#------------------------------------------------------------------------------ #$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109077.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_2109077 _cell_angle_alpha 90.000 _cell_angle_beta 100.309 _cell_angle_gamma 90.000 _cell_length_a 5.5329 _cell_length_b 9.9018 _cell_length_c 7.0147 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file aw5073MBE_140Ksup2.hkl _cod_data_source_block MBE_140K _shelx_title ' MBE_140K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.03 _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 10386.84 10289.63 130.40 o 4 0 0 1712.78 1755.53 40.72 o 6 0 0 382.08 355.64 29.30 o 1 1 0 951.46 977.27 14.56 o 2 1 0 213.33 239.65 11.13 o 3 1 0 1670.36 1718.06 28.82 o 4 1 0 169.19 176.37 10.20 o 5 1 0 987.36 1022.07 30.72 o 6 1 0 183.92 164.23 14.47 o 7 1 0 504.54 435.06 25.57 o 0 2 0 3942.07 4156.27 48.24 o 1 2 0 4170.25 4299.97 35.65 o 2 2 0 4286.22 4365.28 44.70 o 3 2 0 3031.07 3040.62 30.61 o 4 2 0 1675.38 1728.55 35.75 o 5 2 0 503.93 533.28 20.73 o 6 2 0 225.91 229.91 16.02 o 1 3 0 0.93 5.51 2.49 o 2 3 0 897.04 864.14 14.53 o 3 3 0 237.76 242.58 9.41 o 4 3 0 1303.29 1294.57 29.61 o 5 3 0 431.08 435.52 20.28 o 6 3 0 557.60 555.05 28.31 o 0 4 0 145.75 149.24 12.37 o 1 4 0 8033.21 7995.07 109.80 o 2 4 0 185.85 195.75 8.75 o 3 4 0 3165.34 3181.91 52.83 o 4 4 0 3.35 5.44 3.17 o 5 4 0 779.79 850.37 33.32 o 6 4 0 37.80 39.50 7.54 o 1 5 0 22.46 24.69 2.53 o 2 5 0 517.73 503.47 14.08 o 3 5 0 16.54 14.73 2.53 o 4 5 0 593.68 616.00 31.44 o 5 5 0 7.20 3.22 3.82 o 6 5 0 530.28 560.79 31.49 o 0 6 0 2119.95 2191.37 43.69 o 1 6 0 3362.59 3395.70 36.71 o 2 6 0 1533.22 1519.59 25.94 o 3 6 0 977.32 1035.28 49.02 o 4 6 0 412.11 425.70 31.70 o 5 6 0 237.51 235.78 17.25 o 6 6 0 59.82 55.41 10.77 o 1 7 0 7.22 6.92 1.98 o 2 7 0 334.22 332.29 12.59 o 3 7 0 217.15 236.40 13.30 o 4 7 0 316.63 356.62 30.38 o 5 7 0 362.28 414.71 36.27 o 0 8 0 1572.74 1597.88 47.54 o 1 8 0 56.39 58.82 5.18 o 2 8 0 1576.24 1592.12 33.00 o 3 8 0 47.26 50.79 6.47 o 4 8 0 835.92 920.60 58.71 o 5 8 0 0.07 0.38 1.55 o 1 9 0 43.20 39.04 4.75 o 2 9 0 30.97 31.40 4.03 o 3 9 0 241.92 246.06 16.62 o 4 9 0 0.20 0.00 5.53 o 5 9 0 238.94 267.18 30.88 o 0 10 0 1093.76 1085.17 50.62 o 1 10 0 256.93 285.10 16.38 o 2 10 0 554.28 583.01 24.67 o 3 10 0 123.58 123.65 11.89 o 4 10 0 102.04 85.72 11.61 o 1 11 0 24.40 25.93 7.41 o 2 11 0 2.78 0.00 5.81 o 3 11 0 68.87 73.84 10.79 o 0 12 0 19.61 16.73 2.41 o 1 12 0 301.51 301.93 20.12 o 2 12 0 11.53 6.86 3.81 o -7 0 1 0.52 0.00 8.71 o -5 0 1 442.26 461.99 30.42 o -3 0 1 3925.77 4020.78 52.16 o -1 0 1 5319.61 5329.28 44.89 o 1 0 1 7661.73 8146.00 76.38 o 3 0 1 7937.64 7783.29 106.37 o 5 0 1 2035.03 2036.63 58.19 o -7 1 1 87.93 69.73 9.29 o -6 1 1 1246.53 1272.24 44.53 o -5 1 1 242.43 250.84 13.31 o -4 1 1 3138.03 3156.92 82.75 o -3 1 1 888.01 889.80 16.10 o -2 1 1 2861.24 2839.05 35.49 o -1 1 1 1458.15 1391.02 15.31 o 0 1 1 1238.85 1259.84 19.16 o 1 1 1 365.74 400.57 11.62 o 2 1 1 107.38 133.64 8.60 o 3 1 1 133.40 123.47 6.47 o 4 1 1 349.21 312.38 13.75 o 5 1 1 2.40 6.03 3.30 o 6 1 1 414.29 379.69 20.77 o -7 2 1 3.57 5.40 2.48 o -6 2 1 97.15 88.35 9.64 o -5 2 1 79.19 90.71 8.41 o -4 2 1 408.48 411.66 15.50 o -3 2 1 1461.23 1469.30 23.80 o -2 2 1 2032.13 1941.07 27.84 o -1 2 1 8526.78 8509.28 57.83 o 0 2 1 8237.89 8232.73 60.87 o 1 2 1 7787.03 7723.15 63.30 o 2 2 1 3931.28 3950.41 35.07 o 3 2 1 2164.05 2182.59 32.59 o 4 2 1 997.34 991.78 25.25 o 5 2 1 564.90 580.29 23.58 o 6 2 1 389.94 402.43 25.54 o -6 3 1 226.55 209.35 14.76 o -5 3 1 1141.01 1169.68 33.21 o -4 3 1 453.04 466.86 15.55 o -3 3 1 1899.59 1920.72 28.22 o -2 3 1 1160.24 1123.51 16.61 o -1 3 1 2776.68 2782.14 45.94 o 0 3 1 479.78 472.04 13.61 o 1 3 1 688.65 697.48 16.74 o 2 3 1 126.58 140.57 5.71 o 3 3 1 27.36 31.15 3.58 o 4 3 1 87.75 88.27 7.56 o 5 3 1 233.38 251.36 16.64 o 6 3 1 67.48 57.50 9.14 o -6 4 1 35.17 35.27 6.28 o -5 4 1 5.20 2.18 3.88 o -4 4 1 868.47 865.56 24.03 o -3 4 1 44.67 41.71 4.06 o -2 4 1 4194.91 4148.04 35.85 o -1 4 1 2.35 5.01 1.28 o 0 4 1 7694.21 7895.26 67.52 o 1 4 1 160.69 163.58 6.64 o 2 4 1 5720.88 5761.17 47.21 o 3 4 1 30.03 36.87 4.42 o 4 4 1 2383.46 2588.24 82.16 o 5 4 1 16.54 10.16 1.93 o 6 4 1 463.25 471.71 26.24 o -6 5 1 52.82 50.34 9.36 o -5 5 1 1631.39 1695.12 59.11 o -4 5 1 102.85 111.82 9.60 o -3 5 1 2623.70 2628.26 34.65 o -2 5 1 40.37 36.09 3.23 o -1 5 1 908.26 896.99 17.08 o 0 5 1 57.15 58.82 3.62 o 1 5 1 94.78 95.81 5.51 o 2 5 1 44.64 37.75 4.07 o 3 5 1 108.99 109.05 8.49 o 4 5 1 0.02 1.24 1.50 o 5 5 1 324.39 342.25 21.65 o 6 5 1 4.38 7.62 3.18 o -6 6 1 0.11 0.00 4.99 o -5 6 1 198.63 206.76 17.35 o -4 6 1 351.26 362.67 20.67 o -3 6 1 351.08 361.75 15.42 o -2 6 1 1599.53 1562.34 31.87 o -1 6 1 735.01 766.53 19.39 o 0 6 1 1985.83 2000.80 27.59 o 1 6 1 1283.35 1278.94 21.21 o 2 6 1 2223.04 2192.65 34.07 o 3 6 1 940.46 944.71 27.70 o 4 6 1 1087.13 1146.29 84.38 o 5 6 1 401.69 450.97 55.15 o 6 6 1 134.65 130.37 22.63 o -6 7 1 289.18 334.42 25.10 o -5 7 1 245.72 275.52 21.26 o -4 7 1 533.72 598.77 43.84 o -3 7 1 256.90 254.07 13.95 o -2 7 1 919.66 975.04 42.02 o -1 7 1 225.95 230.58 11.70 o 0 7 1 344.68 353.94 11.92 o 1 7 1 91.38 83.93 6.04 o 2 7 1 3.19 4.01 2.10 o 3 7 1 12.83 13.85 3.29 o 4 7 1 24.61 25.40 4.68 o 5 7 1 146.44 171.29 18.56 o -5 8 1 66.48 72.41 13.15 o -4 8 1 2.42 3.62 4.84 o -3 8 1 534.42 514.55 25.90 o -2 8 1 16.96 17.46 3.51 o -1 8 1 2067.82 2082.85 40.32 o 0 8 1 155.25 156.95 10.25 o 1 8 1 2298.54 2335.26 49.85 o 2 8 1 78.57 86.00 7.09 o 3 8 1 851.74 869.05 24.64 o 4 8 1 5.68 22.54 6.31 o 5 8 1 288.78 315.51 40.33 o -5 9 1 4.24 7.90 6.26 o -4 9 1 487.15 515.56 33.01 o -3 9 1 4.39 0.00 4.84 o -2 9 1 511.62 526.97 23.17 o -1 9 1 1.91 0.00 2.51 o 0 9 1 170.44 173.15 11.80 o 1 9 1 80.59 75.68 6.43 o 2 9 1 0.04 0.00 2.78 o 3 9 1 55.97 51.34 6.37 o 4 9 1 63.14 66.44 9.40 o -4 10 1 78.97 80.26 11.93 o -3 10 1 189.70 196.38 16.40 o -2 10 1 180.97 186.14 15.07 o -1 10 1 350.03 362.27 17.17 o 0 10 1 170.32 176.23 12.72 o 1 10 1 510.04 522.35 21.57 o 2 10 1 189.53 199.30 13.98 o 3 10 1 526.86 533.25 27.20 o 4 10 1 125.09 151.26 17.38 o -3 11 1 165.72 197.62 17.05 o -2 11 1 80.90 84.38 9.86 o -1 11 1 87.94 80.56 9.32 o 0 11 1 18.46 16.82 4.48 o 1 11 1 3.72 1.49 3.25 o 2 11 1 0.27 2.34 8.09 o 3 11 1 3.64 0.00 4.70 o -2 12 1 148.17 153.59 14.18 o -1 12 1 44.70 25.85 7.12 o 0 12 1 305.43 297.08 22.60 o 1 12 1 37.86 36.75 7.99 o 2 12 1 253.90 241.25 20.63 o -6 0 2 23.14 32.91 8.43 o -4 0 2 128.18 120.20 13.38 o -2 0 2 2676.72 2677.54 61.65 o 0 0 2 12106.47 11243.07 60.94 o 2 0 2 5771.10 6229.71 60.48 o 4 0 2 1847.45 1778.60 43.81 o 6 0 2 785.57 768.03 55.09 o -7 1 2 634.72 620.79 39.24 o -6 1 2 149.49 150.37 12.85 o -5 1 2 1994.42 1955.93 46.80 o -4 1 2 482.45 432.77 52.88 o -3 1 2 4767.69 4741.03 114.02 o -2 1 2 529.22 518.77 11.57 o -1 1 2 7681.08 7687.27 32.57 o 0 1 2 1184.75 1157.23 14.99 o 1 1 2 2122.67 2124.01 29.64 o 2 1 2 597.67 645.60 13.29 o 3 1 2 71.99 73.03 5.30 o 4 1 2 0.11 3.39 3.10 o 5 1 2 7.83 4.53 2.53 o 6 1 2 50.91 41.02 6.32 o -7 2 2 35.97 34.29 6.84 o -6 2 2 9.82 7.58 2.83 o -5 2 2 0.11 0.00 3.36 o -4 2 2 44.59 50.85 4.84 o -3 2 2 629.79 628.71 12.88 o -2 2 2 613.04 576.60 11.38 o -1 2 2 2038.92 2036.22 24.05 o 0 2 2 2481.78 2421.10 26.95 o 1 2 2 1654.06 1613.31 24.54 o 2 2 2 3711.30 3711.81 33.24 o 3 2 2 2049.50 2055.51 30.02 o 4 2 2 1792.11 1798.90 33.04 o 5 2 2 724.08 718.64 30.74 o 6 2 2 355.36 320.48 26.37 o -6 3 2 1025.04 1011.98 45.04 o -5 3 2 555.72 561.03 22.57 o -4 3 2 3294.85 3297.52 48.46 o -3 3 2 1109.61 1120.36 21.22 o -2 3 2 3612.56 3519.93 27.31 o -1 3 2 565.40 546.32 13.92 o 0 3 2 1535.46 1514.79 25.46 o 1 3 2 363.58 370.27 8.64 o 2 3 2 568.09 539.39 14.94 o 3 3 2 53.43 63.05 6.40 o 4 3 2 20.40 18.78 4.99 o 5 3 2 52.26 46.46 6.61 o 6 3 2 18.91 14.47 4.43 o -6 4 2 75.30 76.06 11.50 o -5 4 2 5.10 4.95 3.29 o -4 4 2 0.14 2.82 2.68 o -3 4 2 468.04 448.76 15.38 o -2 4 2 259.45 270.38 7.36 o -1 4 2 2210.23 2185.87 23.17 o 0 4 2 22.34 23.65 2.33 o 1 4 2 4344.53 4372.55 32.30 o 2 4 2 3.90 5.66 1.27 o 3 4 2 2742.21 2593.81 47.33 o 4 4 2 22.85 28.04 5.46 o 5 4 2 1014.47 1031.59 40.74 o 6 4 2 0.11 0.00 4.04 o -6 5 2 688.57 743.85 40.62 o -5 5 2 72.91 66.65 8.53 o -4 5 2 1439.85 1481.10 36.84 o -3 5 2 182.03 180.96 10.44 o -2 5 2 3380.24 3432.29 45.76 o -1 5 2 307.03 298.14 8.37 o 0 5 2 3104.52 3111.71 30.52 o 1 5 2 75.19 83.72 5.62 o 2 5 2 390.08 377.30 13.55 o 3 5 2 32.74 27.87 4.12 o 4 5 2 0.50 4.93 6.26 o 5 5 2 20.23 25.01 5.86 o 6 5 2 52.50 46.06 10.29 o -6 6 2 4.14 12.15 8.63 o -5 6 2 1.21 11.38 5.18 o -4 6 2 75.43 82.07 9.97 o -3 6 2 69.68 68.29 7.60 o -2 6 2 699.70 695.00 19.72 o -1 6 2 1136.42 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28.87 o 1 1 3 239.00 235.44 6.97 o 2 1 3 2110.73 2089.77 27.57 o 3 1 3 87.63 91.73 7.24 o 4 1 3 238.86 240.26 13.85 o 5 1 3 72.52 75.17 7.95 o 6 1 3 0.74 0.00 4.82 o -7 2 3 195.59 189.06 16.61 o -6 2 3 51.54 86.77 12.31 o -5 2 3 133.88 127.00 11.62 o -4 2 3 29.43 32.46 4.31 o -3 2 3 13.71 12.70 2.13 o -2 2 3 4.52 4.05 0.72 o -1 2 3 674.46 677.71 10.19 o 0 2 3 1026.90 1010.76 13.93 o 1 2 3 1038.13 1064.88 13.68 o 2 2 3 1256.81 1218.03 23.54 o 3 2 3 852.16 839.60 22.74 o 4 2 3 433.49 422.24 20.24 o 5 2 3 466.65 429.65 22.42 o 6 2 3 225.93 200.98 17.85 o -6 3 3 151.55 152.70 14.53 o -5 3 3 1016.68 985.57 29.78 o -4 3 3 398.97 403.62 16.32 o -3 3 3 3040.69 3006.09 58.12 o -2 3 3 1146.79 1168.09 15.02 o -1 3 3 6095.19 6136.61 51.76 o 0 3 3 1392.30 1388.61 14.45 o 1 3 3 3113.55 3087.35 27.25 o 2 3 3 145.55 131.81 7.89 o 3 3 3 454.56 446.62 19.66 o 4 3 3 12.84 14.37 3.44 o 5 3 3 28.39 30.36 6.36 o 6 3 3 0.53 0.82 4.26 o -6 4 3 225.28 238.11 18.79 o -5 4 3 4.18 3.61 3.08 o -4 4 3 67.24 67.83 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