#------------------------------------------------------------------------------ #$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109078.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_2109078 _cell_angle_alpha 90.000 _cell_angle_beta 100.340 _cell_angle_gamma 90.000 _cell_length_a 5.5204 _cell_length_b 9.8941 _cell_length_c 6.9655 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file aw5073MBE_120Ksup3.hkl _cod_data_source_block MBE_120K _shelx_title ' MBE_120K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.77 _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 10780.90 10751.22 100.96 o 4 0 0 2019.16 2077.96 43.75 o 6 0 0 549.66 560.97 36.81 o 1 1 0 916.14 952.81 14.09 o 2 1 0 228.21 264.86 11.56 o 3 1 0 1689.57 1724.27 28.40 o 4 1 0 184.46 193.18 10.65 o 5 1 0 1136.56 1196.16 33.47 o 6 1 0 239.96 236.00 17.76 o 7 1 0 720.00 656.41 31.15 o 0 2 0 3988.27 4066.55 45.59 o 1 2 0 4289.02 4299.74 34.17 o 2 2 0 4532.77 4600.17 51.58 o 3 2 0 3320.23 3304.46 31.22 o 4 2 0 2013.73 2075.02 38.81 o 5 2 0 630.12 676.72 23.21 o 6 2 0 346.46 338.14 19.14 o 1 3 0 1.88 12.99 4.31 o 2 3 0 928.28 902.52 14.70 o 3 3 0 233.99 240.92 9.38 o 4 3 0 1475.81 1484.44 36.00 o 5 3 0 511.43 519.50 22.12 o 6 3 0 725.63 762.89 32.86 o 0 4 0 151.40 168.43 13.13 o 1 4 0 8612.77 8248.15 62.61 o 2 4 0 216.53 231.41 9.59 o 3 4 0 3631.62 3719.18 40.55 o 4 4 0 7.50 10.77 3.74 o 5 4 0 1054.90 1202.84 44.80 o 6 4 0 42.90 27.81 5.28 o 1 5 0 26.52 33.10 3.40 o 2 5 0 558.79 552.28 14.83 o 3 5 0 23.32 20.26 2.85 o 4 5 0 675.55 729.95 31.24 o 5 5 0 12.64 5.82 5.25 o 6 5 0 727.99 800.82 41.47 o 0 6 0 2345.78 2480.46 46.62 o 1 6 0 3929.80 3987.74 39.56 o 2 6 0 1792.06 1831.24 29.79 o 3 6 0 1253.72 1373.43 64.95 o 4 6 0 529.49 577.79 44.34 o 5 6 0 372.61 400.15 26.77 o 6 6 0 82.22 86.49 11.58 o 1 7 0 7.37 9.67 2.65 o 2 7 0 361.52 376.49 13.83 o 3 7 0 269.63 303.86 18.65 o 4 7 0 385.57 448.73 39.32 o 5 7 0 518.88 584.83 50.81 o 0 8 0 2057.99 2071.50 54.14 o 1 8 0 72.94 68.09 5.50 o 2 8 0 2096.02 2162.10 38.72 o 3 8 0 79.80 81.32 7.98 o 4 8 0 1204.46 1257.36 49.61 o 5 8 0 2.53 6.74 5.22 o 1 9 0 57.62 58.02 6.24 o 2 9 0 47.16 42.80 6.32 o 3 9 0 337.22 347.98 20.25 o 4 9 0 0.03 0.00 7.08 o 5 9 0 365.85 400.99 49.69 o 0 10 0 1584.77 1543.06 53.54 o 1 10 0 367.45 412.51 19.82 o 2 10 0 841.70 881.94 30.72 o 3 10 0 180.72 200.37 15.19 o 4 10 0 187.27 186.63 17.41 o 1 11 0 35.98 27.05 4.36 o 2 11 0 6.23 12.41 2.93 o 3 11 0 99.86 94.65 10.53 o 0 12 0 42.21 50.77 12.16 o 1 12 0 522.92 556.98 27.91 o 2 12 0 25.17 9.10 7.47 o -7 0 1 3.39 1.32 7.88 o -5 0 1 557.42 583.31 33.82 o -3 0 1 4159.27 4243.40 52.12 o -1 0 1 5291.24 5261.87 41.50 o 1 0 1 7781.69 8175.38 70.26 o 3 0 1 8735.08 8058.94 157.02 o 5 0 1 2632.19 2659.10 65.54 o -7 1 1 124.21 124.41 13.34 o -6 1 1 1602.37 1684.29 51.23 o -5 1 1 295.57 309.14 14.77 o -4 1 1 3497.32 3519.70 79.91 o -3 1 1 950.48 947.70 16.38 o -2 1 1 2994.80 2951.04 35.06 o -1 1 1 1489.13 1413.40 15.05 o 0 1 1 1357.07 1374.09 19.48 o 1 1 1 352.56 383.45 11.23 o 2 1 1 164.80 204.48 10.57 o 3 1 1 130.29 122.96 6.34 o 4 1 1 328.92 285.34 12.90 o 5 1 1 1.60 2.37 4.14 o 6 1 1 502.24 481.31 23.31 o -7 2 1 2.77 4.93 3.60 o -6 2 1 133.62 136.79 11.86 o -5 2 1 109.43 124.39 10.41 o -4 2 1 464.80 471.88 16.52 o -3 2 1 1614.66 1635.93 24.87 o -2 2 1 2070.95 1989.54 30.11 o -1 2 1 8709.16 8179.53 55.02 o 0 2 1 8295.80 7764.91 45.35 o 1 2 1 7993.15 7581.11 66.40 o 2 2 1 4151.22 4157.93 42.26 o 3 2 1 2427.96 2389.89 34.60 o 4 2 1 1190.87 1171.22 25.57 o 5 2 1 757.93 802.23 28.95 o 6 2 1 562.80 560.33 30.18 o -6 3 1 298.38 295.53 18.10 o -5 3 1 1392.05 1415.82 38.43 o -4 3 1 501.84 516.74 16.32 o -3 3 1 2089.50 2114.26 29.41 o -2 3 1 1226.53 1220.35 16.96 o -1 3 1 2988.23 3010.28 35.24 o 0 3 1 547.22 560.75 14.76 o 1 3 1 811.72 855.85 18.30 o 2 3 1 106.83 119.75 5.27 o 3 3 1 15.13 16.38 2.10 o 4 3 1 75.70 82.23 7.32 o 5 3 1 262.72 290.86 18.00 o 6 3 1 77.37 73.62 10.80 o -6 4 1 53.87 39.53 5.24 o -5 4 1 13.11 11.21 3.45 o -4 4 1 1059.02 1090.56 28.96 o -3 4 1 43.36 40.90 4.11 o -2 4 1 4598.54 4538.15 36.45 o -1 4 1 1.52 3.27 1.16 o 0 4 1 8132.63 7945.56 64.82 o 1 4 1 181.29 195.02 6.92 o 2 4 1 6351.92 6333.83 48.61 o 3 4 1 39.17 40.00 4.63 o 4 4 1 3001.25 3190.39 101.78 o 5 4 1 29.43 33.59 6.50 o 6 4 1 707.58 732.57 33.69 o -6 5 1 72.17 86.29 13.52 o -5 5 1 2131.70 2224.33 78.50 o -4 5 1 130.32 138.61 10.79 o -3 5 1 3046.68 3180.46 78.49 o -2 5 1 52.70 49.30 3.75 o -1 5 1 1028.83 1043.00 18.35 o 0 5 1 68.40 68.81 4.18 o 1 5 1 150.27 148.08 6.88 o 2 5 1 44.83 37.69 4.08 o 3 5 1 86.02 90.09 7.86 o 4 5 1 0.32 0.00 2.31 o 5 5 1 381.53 396.41 23.23 o 6 5 1 7.63 0.00 4.27 o -6 6 1 1.77 1.91 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-5 9 1 8.85 35.59 9.28 o -4 9 1 722.03 752.70 39.99 o -3 9 1 3.33 0.00 6.89 o -2 9 1 709.55 740.36 30.87 o -1 9 1 2.16 0.00 3.76 o 0 9 1 255.36 270.82 14.78 o 1 9 1 97.44 98.00 7.43 o 2 9 1 2.73 2.61 4.19 o 3 9 1 65.27 75.04 8.44 o 4 9 1 75.78 78.42 11.70 o -4 10 1 113.59 118.31 15.63 o -3 10 1 317.26 317.61 21.21 o -2 10 1 264.00 275.61 20.08 o -1 10 1 536.29 538.69 21.15 o 0 10 1 248.60 268.32 15.89 o 1 10 1 765.72 748.51 26.86 o 2 10 1 285.17 281.21 17.38 o 3 10 1 850.09 869.08 37.18 o 4 10 1 196.59 197.24 23.18 o -3 11 1 276.62 306.54 21.75 o -2 11 1 125.55 121.69 11.26 o -1 11 1 148.67 148.51 13.41 o 0 11 1 32.97 24.43 4.29 o 1 11 1 8.72 7.29 3.30 o 2 11 1 0.24 4.52 4.71 o 3 11 1 4.97 6.05 6.74 o -2 12 1 253.92 232.89 17.49 o -1 12 1 72.77 49.75 7.58 o 0 12 1 535.84 523.98 36.66 o 1 12 1 63.97 38.93 9.35 o 2 12 1 455.71 475.74 29.28 o -6 0 2 30.08 26.86 9.33 o -4 0 2 140.31 122.44 13.62 o -2 0 2 2656.12 2625.14 63.08 o 0 0 2 11830.49 10994.38 54.27 o 2 0 2 6005.39 6296.10 58.44 o 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5698.41 5523.19 59.58 o -1 1 3 848.88 878.17 13.83 o 0 1 3 4698.34 4655.84 29.53 o 1 1 3 297.64 293.98 7.28 o 2 1 3 2646.08 2643.18 30.71 o 3 1 3 126.55 126.43 8.01 o 4 1 3 403.55 389.32 17.32 o 5 1 3 112.99 110.99 9.72 o 6 1 3 1.23 0.00 6.89 o -6 2 3 75.89 66.43 9.85 o -5 2 3 168.98 167.36 13.81 o -4 2 3 48.13 51.74 4.78 o -3 2 3 8.61 11.19 2.06 o -2 2 3 0.62 1.11 0.80 o -1 2 3 602.87 610.96 9.56 o 0 2 3 978.37 993.44 12.88 o 1 2 3 984.30 1009.03 13.49 o 2 2 3 1319.41 1312.70 22.96 o 3 2 3 949.52 928.48 23.63 o 4 2 3 527.79 506.31 22.10 o 5 2 3 637.21 611.06 24.68 o 6 2 3 342.91 298.93 22.11 o -6 3 3 206.87 218.56 20.41 o -5 3 3 1239.37 1236.66 33.18 o -4 3 3 470.51 471.00 17.35 o -3 3 3 3462.07 3427.31 78.94 o -2 3 3 1302.51 1343.94 16.94 o -1 3 3 6827.20 6772.69 41.68 o 0 3 3 1626.66 1636.93 15.38 o 1 3 3 3683.57 3647.91 29.44 o 2 3 3 214.22 206.19 9.80 o 3 3 3 658.41 636.95 21.51 o 4 3 3 34.52 35.00 2.71 o 5 3 3 66.70 62.18 7.44 o 6 3 3 4.62 8.09 9.91 o -6 4 3 327.36 336.28 23.06 o 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