#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:23:44 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207544 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242439.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_2242439 _cell_angle_alpha 90.000 _cell_angle_beta 98.533 _cell_angle_gamma 90.000 _cell_length_a 7.7124 _cell_length_b 6.7898 _cell_length_c 14.3477 _exptl_crystal_F_000 370.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file xi2004Isup2.hkl _cod_data_source_block I _shelx_title ' test5 in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.29 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 12394.36 10391.81 182.09 o 4 0 0 5163.68 5178.10 91.48 o 6 0 0 9.21 8.16 1.00 o 8 0 0 431.42 437.43 10.90 o 0 1 0 4357.99 3796.62 80.54 o 1 1 0 4136.16 3797.89 45.90 o 2 1 0 15447.25 12471.05 263.76 o 3 1 0 822.05 775.15 10.00 o 4 1 0 137.16 154.03 2.20 o 5 1 0 432.90 434.01 5.04 o 6 1 0 736.76 729.43 8.03 o 7 1 0 135.31 131.39 4.54 o 8 1 0 0.83 0.50 0.65 o 9 1 0 76.92 75.60 6.19 o 0 2 0 537.82 570.11 7.55 o 1 2 0 2.85 3.04 0.48 o 2 2 0 690.79 663.19 6.68 o 3 2 0 402.14 437.15 4.37 o 4 2 0 287.02 332.61 3.89 o 5 2 0 140.96 136.63 2.39 o 6 2 0 1.04 1.12 0.72 o 7 2 0 139.90 126.78 3.78 o 8 2 0 0.86 -0.75 0.75 o 0 3 0 11.47 8.64 0.61 o 1 3 0 554.29 538.42 5.28 o 2 3 0 355.02 356.77 4.49 o 3 3 0 543.48 535.99 6.42 o 4 3 0 14.79 18.21 0.86 o 5 3 0 59.30 54.19 1.49 o 6 3 0 20.46 18.12 1.06 o 7 3 0 128.18 131.66 2.76 o 8 3 0 2.05 1.15 0.90 o 0 4 0 0.34 1.20 0.38 o 1 4 0 66.82 57.52 1.08 o 2 4 0 1530.80 1555.55 16.77 o 3 4 0 200.79 208.92 3.29 o 4 4 0 0.55 1.27 0.47 o 5 4 0 519.55 516.15 6.78 o 6 4 0 303.78 293.05 4.60 o 7 4 0 64.69 61.52 2.21 o 0 5 0 1408.24 1447.03 22.40 o 1 5 0 132.36 133.38 2.47 o 2 5 0 3.47 2.99 0.56 o 3 5 0 11.16 13.93 0.94 o 4 5 0 769.21 749.67 9.31 o 5 5 0 15.17 17.12 1.16 o 6 5 0 2.27 5.28 1.24 o 7 5 0 0.75 0.72 0.93 o 0 6 0 251.61 241.58 8.02 o 1 6 0 51.70 55.23 1.86 o 2 6 0 51.70 51.22 1.83 o 3 6 0 141.30 140.58 3.10 o 4 6 0 190.91 211.04 3.98 o 5 6 0 107.72 103.16 2.67 o 6 6 0 0.70 0.78 0.86 o 0 7 0 57.84 62.60 3.43 o 1 7 0 7.37 5.62 1.02 o 2 7 0 258.39 276.31 5.33 o 3 7 0 0.03 0.80 0.78 o 4 7 0 100.76 95.95 2.95 o 0 8 0 14.41 19.74 2.32 o 1 8 0 43.96 55.17 2.99 o -9 0 1 86.54 87.73 5.98 o -7 0 1 110.61 113.73 2.90 o -5 0 1 1436.88 1459.99 21.95 o -3 0 1 845.83 838.48 19.26 o -1 0 1 2800.17 2766.70 50.82 o 1 0 1 4838.23 4370.44 206.72 o 3 0 1 2961.54 2838.98 40.60 o 5 0 1 752.08 733.90 11.85 o 7 0 1 52.05 51.59 2.63 o -9 1 1 2.10 0.38 1.36 o -8 1 1 397.13 396.33 7.30 o -7 1 1 71.64 71.67 1.90 o -6 1 1 212.34 223.97 2.96 o -5 1 1 18.42 19.02 0.71 o -4 1 1 1123.62 1097.28 10.96 o -3 1 1 905.33 947.29 9.37 o -2 1 1 2274.73 2309.83 23.68 o -1 1 1 431.66 452.80 4.91 o 0 1 1 3572.45 3307.08 89.45 o 1 1 1 178.52 199.65 3.02 o 2 1 1 4906.43 4697.15 40.78 o 3 1 1 49.49 59.12 0.99 o 4 1 1 6997.31 6798.59 59.17 o 5 1 1 7.92 8.18 0.59 o 6 1 1 180.87 176.73 2.75 o 7 1 1 46.09 42.30 1.36 o 8 1 1 112.07 113.79 3.20 o -8 2 1 1.39 0.90 0.83 o -7 2 1 142.07 133.05 3.46 o -6 2 1 745.52 760.26 11.42 o -5 2 1 166.30 166.97 2.71 o -4 2 1 83.97 77.05 1.56 o -3 2 1 664.91 647.86 6.20 o -2 2 1 2920.46 2915.21 27.44 o -1 2 1 787.05 796.77 7.89 o 0 2 1 987.40 1046.43 9.45 o 1 2 1 1518.42 1528.98 13.64 o 2 2 1 4537.46 4571.66 42.51 o 3 2 1 1034.51 1026.96 10.20 o 4 2 1 28.95 67.99 18.61 o 5 2 1 181.88 174.81 2.60 o 6 2 1 1005.94 977.69 11.26 o 7 2 1 86.47 84.96 2.35 o 8 2 1 3.63 7.39 1.20 o -8 3 1 0.13 0.49 0.80 o -7 3 1 5.48 4.62 0.92 o -6 3 1 423.42 412.91 5.65 o -5 3 1 147.97 147.29 2.63 o -4 3 1 255.04 281.12 3.95 o -3 3 1 796.00 824.36 8.51 o -2 3 1 1160.55 1032.53 10.34 o -1 3 1 1004.60 1086.75 10.01 o 0 3 1 502.83 566.25 5.52 o 1 3 1 236.58 234.63 2.61 o 2 3 1 2879.54 2864.26 29.46 o 3 3 1 6.39 5.03 0.40 o 4 3 1 29.69 31.70 1.07 o 5 3 1 57.74 55.31 1.52 o 6 3 1 328.42 315.57 4.67 o 7 3 1 52.20 49.30 1.91 o 8 3 1 28.91 25.57 1.86 o -7 4 1 85.14 84.54 2.55 o -6 4 1 2.75 2.88 0.73 o -5 4 1 73.51 68.91 1.85 o -4 4 1 375.03 362.38 5.03 o -3 4 1 249.94 238.35 3.60 o -2 4 1 47.73 58.31 1.47 o -1 4 1 211.64 198.49 2.45 o 0 4 1 580.30 542.68 5.50 o 1 4 1 407.81 400.71 4.26 o 2 4 1 24.05 26.51 1.03 o 3 4 1 181.16 191.68 3.13 o 4 4 1 528.17 529.75 6.78 o 5 4 1 47.25 47.09 1.56 o 6 4 1 7.34 9.08 0.91 o 7 4 1 9.89 11.18 1.20 o -7 5 1 12.39 11.83 1.30 o -6 5 1 17.70 18.85 1.23 o -5 5 1 311.03 307.17 4.86 o -4 5 1 104.31 110.51 2.51 o -3 5 1 488.98 473.70 6.34 o -2 5 1 301.62 313.07 4.53 o -1 5 1 927.26 930.58 11.85 o 0 5 1 460.56 477.48 6.72 o 1 5 1 210.18 214.74 3.37 o 2 5 1 178.26 176.07 3.06 o 3 5 1 21.26 22.30 1.32 o 4 5 1 38.67 36.36 1.48 o 5 5 1 40.64 42.26 1.63 o 6 5 1 4.83 6.78 1.02 o 7 5 1 22.37 22.67 2.09 o -6 6 1 20.29 22.37 1.64 o -5 6 1 22.07 25.16 1.53 o -4 6 1 453.48 446.90 6.49 o -3 6 1 9.96 7.09 0.86 o -2 6 1 233.25 231.71 4.17 o -1 6 1 6.31 11.62 1.01 o 0 6 1 918.76 906.94 13.37 o 1 6 1 14.47 15.84 1.14 o 2 6 1 62.64 65.70 2.73 o 3 6 1 14.92 12.48 1.05 o 4 6 1 233.72 240.19 4.24 o 5 6 1 25.91 25.47 1.47 o -4 7 1 14.51 16.49 1.43 o -3 7 1 249.07 249.96 4.92 o -2 7 1 133.77 117.64 4.13 o -1 7 1 169.67 165.52 4.14 o 0 7 1 50.09 56.77 3.60 o 1 7 1 81.18 91.96 2.96 o 2 7 1 123.35 133.80 3.29 o 3 7 1 54.39 59.05 2.21 o 4 7 1 25.54 21.38 1.54 o -1 8 1 12.68 11.65 1.39 o 0 8 1 1.13 0.11 0.77 o 1 8 1 7.36 9.53 1.62 o -8 0 2 216.12 212.15 6.64 o -6 0 2 20.71 18.71 2.91 o -4 0 2 6312.49 6049.07 74.52 o -2 0 2 24.44 35.04 1.11 o 0 0 2 139.69 188.53 3.09 o 2 0 2 11865.02 10431.40 373.39 o 4 0 2 727.31 677.19 9.38 o 6 0 2 6.84 6.67 0.82 o 8 0 2 284.51 301.67 8.34 o -9 1 2 67.72 70.50 3.21 o -8 1 2 46.50 49.31 2.22 o -7 1 2 55.77 55.73 1.87 o -6 1 2 227.56 218.72 2.89 o -5 1 2 645.31 651.34 6.54 o -4 1 2 282.26 281.29 3.13 o -3 1 2 864.26 867.86 8.03 o -2 1 2 1950.96 1989.94 20.48 o -1 1 2 2201.08 2213.11 24.78 o 0 1 2 3938.87 3969.23 44.29 o 1 1 2 961.17 986.47 9.42 o 2 1 2 0.76 3.77 0.43 o 3 1 2 1593.50 1616.54 14.52 o 4 1 2 2337.16 2408.80 21.53 o 5 1 2 760.01 784.62 7.76 o 6 1 2 17.81 20.86 1.03 o 7 1 2 156.39 152.13 4.39 o 8 1 2 77.33 76.84 2.67 o -8 2 2 27.69 28.55 1.83 o -7 2 2 76.14 76.48 2.59 o -6 2 2 565.60 561.50 7.37 o -5 2 2 7.64 9.31 0.57 o -4 2 2 947.27 1002.21 11.05 o -3 2 2 477.00 513.65 5.81 o -2 2 2 3279.30 3229.27 28.29 o -1 2 2 598.02 607.56 5.70 o 0 2 2 104.63 88.50 1.30 o 1 2 2 2143.90 2164.39 19.09 o 2 2 2 1601.62 1586.36 15.22 o 3 2 2 292.91 315.79 3.34 o 4 2 2 862.92 919.04 8.74 o 5 2 2 35.31 38.14 1.22 o 6 2 2 1150.88 1118.61 12.69 o 7 2 2 15.74 17.93 1.22 o 8 2 2 144.69 133.76 3.63 o -8 3 2 1.87 1.93 0.87 o -7 3 2 160.08 161.81 4.00 o -6 3 2 137.72 130.49 3.34 o -5 3 2 25.48 25.41 1.10 o -4 3 2 151.61 160.20 2.65 o -3 3 2 612.81 625.84 6.69 o -2 3 2 1903.36 1974.40 19.04 o -1 3 2 56.37 46.45 0.99 o 0 3 2 597.60 605.81 6.29 o 1 3 2 537.79 497.07 4.94 o 2 3 2 664.82 637.71 6.71 o 3 3 2 384.29 385.40 4.46 o 4 3 2 24.27 22.85 1.14 o 5 3 2 173.12 172.71 2.96 o 6 3 2 242.64 243.62 4.42 o 7 3 2 62.61 54.95 2.02 o 8 3 2 61.19 50.12 2.35 o -7 4 2 0.33 0.02 0.69 o -6 4 2 541.63 533.78 7.97 o -5 4 2 71.52 77.24 1.96 o -4 4 2 0.61 2.40 0.55 o -3 4 2 4.36 4.91 0.58 o -2 4 2 877.41 887.57 9.28 o -1 4 2 696.74 691.14 6.83 o 0 4 2 110.86 121.83 1.77 o 1 4 2 813.68 822.22 7.95 o 2 4 2 1122.30 1094.74 12.21 o 3 4 2 339.19 341.14 4.73 o 4 4 2 1.13 0.88 0.53 o 5 4 2 60.58 57.59 1.72 o 6 4 2 239.54 238.31 4.54 o 7 4 2 0.40 1.01 0.73 o -7 5 2 16.71 15.63 1.40 o -6 5 2 45.46 40.74 2.32 o -5 5 2 172.44 159.86 3.18 o -4 5 2 1140.56 1110.88 12.94 o -3 5 2 182.60 173.75 3.13 o -2 5 2 48.02 54.71 1.73 o -1 5 2 240.73 253.45 3.48 o 0 5 2 2070.38 2127.68 22.66 o 1 5 2 148.23 155.46 2.74 o 2 5 2 9.36 9.21 1.50 o 3 5 2 67.27 68.85 1.86 o 4 5 2 628.10 594.02 7.77 o 5 5 2 79.92 79.27 2.50 o 6 5 2 5.94 5.34 0.97 o -6 6 2 49.35 44.03 2.11 o -5 6 2 156.40 152.11 3.30 o -4 6 2 6.08 6.87 1.89 o -3 6 2 341.25 328.12 6.85 o -2 6 2 303.59 305.12 4.67 o -1 6 2 822.58 821.41 10.95 o 0 6 2 73.70 84.05 2.62 o 1 6 2 683.13 670.15 10.46 o 2 6 2 83.92 76.27 2.27 o 3 6 2 348.56 345.69 5.27 o 4 6 2 130.46 127.07 2.90 o 5 6 2 29.18 31.63 1.82 o -4 7 2 7.61 9.81 1.08 o -3 7 2 52.47 53.38 2.13 o -2 7 2 76.48 88.48 2.97 o -1 7 2 21.57 18.02 1.50 o 0 7 2 26.07 26.67 1.68 o 1 7 2 53.58 43.67 4.01 o 2 7 2 175.61 180.83 4.45 o 3 7 2 6.32 5.85 1.01 o 4 7 2 16.76 16.56 1.72 o 0 8 2 2.29 1.09 0.85 o -9 0 3 170.81 176.95 8.95 o -7 0 3 86.76 90.85 3.08 o -5 0 3 1229.96 1254.42 16.58 o -3 0 3 172.24 174.84 4.33 o -1 0 3 3228.19 3174.58 45.59 o 1 0 3 483.73 489.58 6.43 o 3 0 3 622.68 598.93 9.44 o 5 0 3 237.45 235.26 4.17 o 7 0 3 135.71 147.84 5.22 o -9 1 3 3.37 2.93 1.11 o -8 1 3 206.71 209.99 4.83 o -7 1 3 103.84 103.93 2.58 o -6 1 3 9.36 8.50 0.75 o -5 1 3 19.19 18.25 0.80 o -4 1 3 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3 3 8.68 8.23 0.40 o 0 3 3 250.39 306.25 3.30 o 1 3 3 298.04 276.00 3.22 o 2 3 3 3287.72 3185.00 30.12 o 3 3 3 365.50 363.88 4.31 o 4 3 3 3.33 6.01 1.27 o 5 3 3 272.89 262.64 4.46 o 6 3 3 877.47 869.72 12.87 o 7 3 3 16.37 16.73 1.30 o 8 3 3 36.48 32.65 2.02 o -7 4 3 93.79 102.14 3.51 o -6 4 3 4.06 4.05 0.87 o -5 4 3 39.49 40.35 1.56 o -4 4 3 640.75 632.90 7.80 o -3 4 3 493.27 503.65 6.36 o -2 4 3 203.62 207.61 2.91 o -1 4 3 237.41 255.40 3.02 o 0 4 3 3108.19 3201.60 30.33 o 1 4 3 485.19 507.61 5.25 o 2 4 3 748.84 807.05 9.37 o 3 4 3 91.13 84.92 1.90 o 4 4 3 1413.81 1407.99 15.67 o 5 4 3 154.58 154.62 3.36 o 6 4 3 51.32 51.40 1.97 o 7 4 3 42.23 41.40 1.97 o -7 5 3 23.53 21.59 1.76 o -6 5 3 68.42 68.85 2.36 o -5 5 3 354.01 352.72 5.98 o -4 5 3 118.02 114.78 2.54 o -3 5 3 75.48 73.00 1.88 o -2 5 3 41.63 36.52 1.42 o -1 5 3 474.79 495.30 5.82 o 0 5 3 11.81 15.17 0.85 o 1 5 3 298.61 296.84 4.27 o 2 5 3 126.97 126.92 2.51 o 3 5 3 679.06 684.10 10.70 o 4 5 3 23.86 23.22 1.44 o 5 5 3 260.15 246.88 5.76 o 6 5 3 0.11 0.02 0.74 o -6 6 3 19.76 19.95 1.60 o -5 6 3 16.53 19.93 1.70 o -4 6 3 401.64 372.17 5.68 o -3 6 3 25.75 29.30 1.38 o -2 6 3 65.28 62.15 1.81 o -1 6 3 18.87 17.09 2.14 o 0 6 3 330.57 337.93 5.48 o 1 6 3 4.05 7.29 1.13 o 2 6 3 3.40 5.71 0.96 o 3 6 3 0.13 0.30 0.58 o 4 6 3 126.35 129.53 4.20 o 5 6 3 0.55 0.37 0.80 o -4 7 3 42.82 48.44 1.92 o -3 7 3 52.79 54.19 2.15 o -2 7 3 83.37 78.52 2.80 o -1 7 3 38.31 38.12 1.99 o 0 7 3 54.26 53.25 2.36 o 1 7 3 160.15 166.04 4.16 o 2 7 3 66.38 70.40 2.34 o 3 7 3 186.57 172.95 4.55 o -8 0 4 472.52 473.03 9.51 o -6 0 4 145.66 157.82 4.39 o -4 0 4 3455.62 3347.48 48.91 o -2 0 4 297.59 341.64 5.74 o 0 0 4 4933.65 4517.51 64.79 o 2 0 4 9.71 15.14 1.31 o 4 0 4 2563.21 2530.50 31.99 o 6 0 4 6.68 8.17 1.04 o 8 0 4 152.20 161.54 5.93 o -9 1 4 63.17 64.88 2.76 o -8 1 4 0.05 -0.12 0.82 o -7 1 4 101.10 99.34 2.54 o -6 1 4 438.99 437.05 5.83 o -5 1 4 1304.46 1330.74 13.39 o -4 1 4 98.19 92.54 7.13 o -3 1 4 1015.28 1056.78 12.53 o -2 1 4 843.00 784.02 8.50 o -1 1 4 2546.08 2611.39 29.08 o 0 1 4 3072.34 3103.89 41.23 o 1 1 4 651.33 673.63 7.61 o 2 1 4 407.73 388.54 3.86 o 3 1 4 658.20 673.34 6.90 o 4 1 4 181.61 185.50 2.36 o 5 1 4 57.04 57.90 1.35 o 6 1 4 318.79 306.97 5.06 o 7 1 4 40.95 47.06 1.83 o 8 1 4 15.26 16.77 1.79 o -8 2 4 25.43 29.10 3.35 o -7 2 4 164.40 159.12 3.95 o -6 2 4 296.19 280.79 6.26 o -5 2 4 0.72 1.27 0.37 o -4 2 4 251.60 247.31 2.88 o -3 2 4 910.91 957.31 9.50 o -2 2 4 2204.32 2223.20 19.72 o -1 2 4 3.34 4.53 0.30 o 0 2 4 1682.27 1856.99 16.50 o 1 2 4 81.65 78.81 1.15 o 2 2 4 3238.49 3191.09 30.12 o 3 2 4 65.43 74.86 1.24 o 4 2 4 282.70 286.73 3.60 o 5 2 4 44.06 45.98 1.39 o 6 2 4 165.09 152.70 3.61 o 7 2 4 6.12 8.01 1.14 o 8 2 4 2.31 3.15 1.35 o -8 3 4 17.92 15.25 1.54 o -7 3 4 227.11 221.23 4.93 o -6 3 4 321.59 297.93 5.75 o -5 3 4 64.01 63.72 2.05 o -4 3 4 233.17 237.22 3.19 o -3 3 4 1518.67 1538.28 16.48 o -2 3 4 896.68 872.69 8.29 o -1 3 4 586.17 624.11 6.50 o 0 3 4 41.62 38.87 0.83 o 1 3 4 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