#------------------------------------------------------------------------------ #$Date: 2019-12-18 08:30:07 +0200 (Wed, 18 Dec 2019) $ #$Revision: 245308 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243216.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_2243216 _cell_angle_alpha 90.000 _cell_angle_beta 92.277 _cell_angle_gamma 90.000 _cell_length_a 7.2650 _cell_length_b 32.8643 _cell_length_c 5.8446 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file is5526Isup2.hkl _cod_data_source_block I _shelx_title ' test5m_200k_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1623.20 1701.15 20.83 o 2 0 0 534.16 974.77 19.18 o 3 0 0 12746.54 12777.10 120.11 o 4 0 0 13401.38 13602.97 129.82 o 5 0 0 0.23 149.41 13.93 o 6 0 0 2332.31 2218.67 75.47 o 7 0 0 6655.10 6270.93 106.36 o 8 0 0 244.59 190.02 20.83 o 9 0 0 244.10 268.01 37.02 o 1 1 0 2702.78 2906.91 21.62 o 2 1 0 156824.72 159065.39 1085.61 o 3 1 0 1835.73 1992.12 17.50 o 4 1 0 6769.41 6577.09 47.91 o 5 1 0 14582.62 14136.41 112.45 o 6 1 0 190.49 264.48 12.11 o 7 1 0 233.35 414.20 24.54 o 8 1 0 20.90 5.32 7.81 o 9 1 0 951.12 961.87 39.32 o 1 2 0 563.11 595.59 7.26 o 2 2 0 23590.08 25610.77 177.10 o 3 2 0 16338.36 16674.22 117.26 o 4 2 0 17884.18 18117.67 128.61 o 5 2 0 253.35 488.14 12.03 o 6 2 0 599.90 599.41 14.06 o 7 2 0 3414.00 3278.10 46.84 o 8 2 0 0.22 -8.56 8.56 o 9 2 0 194.10 206.24 18.77 o 1 3 0 2679.46 2873.66 25.14 o 2 3 0 6252.62 5918.48 41.15 o 3 3 0 1179.55 1250.76 13.83 o 4 3 0 5107.22 5170.02 50.89 o 5 3 0 7724.67 7508.49 60.34 o 6 3 0 1766.15 1745.73 27.49 o 7 3 0 126.53 179.16 13.33 o 8 3 0 0.57 0.16 8.76 o 9 3 0 217.49 296.77 21.65 o 0 4 0 6455.30 6549.50 61.91 o 1 4 0 736.52 796.05 9.10 o 2 4 0 621.97 791.69 17.00 o 3 4 0 3686.58 3650.92 31.10 o 4 4 0 1154.69 1083.98 14.57 o 5 4 0 62.97 125.74 7.22 o 6 4 0 822.80 796.72 16.01 o 7 4 0 1190.22 1201.71 23.64 o 8 4 0 209.65 199.59 15.00 o 9 4 0 75.46 104.56 16.89 o 1 5 0 267.67 267.88 4.21 o 2 5 0 4205.17 4191.79 30.73 o 3 5 0 50.49 75.38 4.50 o 4 5 0 30.52 60.07 5.26 o 5 5 0 834.09 820.33 14.00 o 6 5 0 35.01 44.59 6.21 o 7 5 0 106.53 113.94 10.36 o 8 5 0 115.77 113.97 12.45 o 9 5 0 29.81 44.55 17.06 o 0 6 0 4.67 73.45 4.26 o 1 6 0 262.38 268.15 4.68 o 2 6 0 376.13 428.99 11.78 o 3 6 0 165.09 212.31 9.96 o 4 6 0 371.41 412.18 10.07 o 5 6 0 34.76 64.93 8.45 o 6 6 0 119.06 128.18 8.13 o 7 6 0 25.28 67.02 10.17 o 8 6 0 48.88 45.19 12.59 o 9 6 0 1.61 3.48 11.89 o 1 7 0 23.37 36.21 2.70 o 2 7 0 4723.78 4688.80 34.38 o 3 7 0 363.94 380.13 8.14 o 4 7 0 254.62 247.94 8.41 o 5 7 0 1054.00 1072.79 16.27 o 6 7 0 45.36 65.64 10.82 o 7 7 0 163.53 170.40 13.68 o 8 7 0 89.23 70.96 14.98 o 9 7 0 91.17 113.18 16.65 o 0 8 0 20303.44 21178.54 194.02 o 1 8 0 1029.84 1078.14 9.84 o 2 8 0 4150.53 4479.26 50.11 o 3 8 0 5892.86 6020.96 48.15 o 4 8 0 6696.46 6686.67 54.35 o 5 8 0 129.01 229.98 10.91 o 6 8 0 342.49 329.59 11.10 o 7 8 0 1068.76 1069.19 21.92 o 8 8 0 0.73 -9.64 9.64 o 9 8 0 210.55 201.93 19.86 o 1 9 0 2364.21 2573.20 19.87 o 2 9 0 30213.58 30697.95 199.32 o 3 9 0 2724.46 2832.99 25.35 o 4 9 0 5349.15 5150.08 44.20 o 5 9 0 9156.92 8885.22 71.12 o 6 9 0 549.49 531.40 12.91 o 7 9 0 95.71 159.97 11.15 o 8 9 0 10.50 3.91 10.94 o 9 9 0 194.06 246.60 21.34 o 0 10 0 85901.94 86103.77 1383.59 o 1 10 0 2066.54 2081.94 17.56 o 2 10 0 3636.05 3965.83 43.36 o 3 10 0 12120.93 11996.31 82.28 o 4 10 0 4361.52 4225.29 47.27 o 5 10 0 71.63 298.50 15.23 o 6 10 0 1007.88 955.40 18.34 o 7 10 0 4647.07 4405.20 51.77 o 8 10 0 72.26 86.91 14.99 o 9 10 0 87.49 112.85 16.65 o 1 11 0 461.15 508.23 8.66 o 2 11 0 46580.59 45956.87 371.28 o 3 11 0 1568.95 1552.49 16.28 o 4 11 0 3788.46 3658.99 34.57 o 5 11 0 14522.85 14147.40 106.87 o 6 11 0 60.78 81.93 8.35 o 7 11 0 172.51 276.46 13.83 o 8 11 0 29.71 26.23 12.12 o 9 11 0 612.82 683.20 55.33 o 0 12 0 92008.04 88898.27 1256.67 o 1 12 0 1825.05 1922.26 18.64 o 2 12 0 5864.18 6356.66 49.43 o 3 12 0 14740.61 14508.03 98.69 o 4 12 0 9183.67 8897.02 70.25 o 5 12 0 172.28 394.48 21.12 o 6 12 0 982.74 940.41 18.46 o 7 12 0 3615.31 3559.21 68.19 o 8 12 0 42.05 27.77 11.72 o 9 12 0 324.82 356.75 24.60 o 1 13 0 6126.31 6482.79 48.39 o 2 13 0 57831.66 57348.77 569.39 o 3 13 0 3535.87 3609.94 30.46 o 4 13 0 5988.83 5728.28 49.16 o 5 13 0 8194.00 7771.10 64.48 o 6 13 0 1637.43 1605.15 24.65 o 7 13 0 277.45 347.42 19.88 o 8 13 0 0.97 -6.74 10.56 o 0 14 0 83038.45 82614.32 693.70 o 1 14 0 166.98 210.33 6.45 o 2 14 0 2625.55 2719.92 32.70 o 3 14 0 7546.78 7320.76 53.87 o 4 14 0 16808.69 16927.85 115.86 o 5 14 0 7.19 96.67 8.10 o 6 14 0 841.91 830.86 17.89 o 7 14 0 2329.64 2313.78 40.36 o 8 14 0 27.36 17.77 12.04 o 1 15 0 50.22 78.03 7.68 o 2 15 0 35005.86 35522.11 240.21 o 3 15 0 293.67 396.79 11.64 o 4 15 0 1020.78 1093.38 15.28 o 5 15 0 4508.22 4305.59 45.43 o 6 15 0 1133.28 1150.39 21.13 o 7 15 0 45.37 88.21 11.43 o 8 15 0 96.00 101.17 15.52 o 0 16 0 15783.09 15505.98 173.19 o 1 16 0 677.28 701.78 10.90 o 2 16 0 277.14 346.99 8.06 o 3 16 0 909.49 878.04 14.08 o 4 16 0 3028.24 3017.19 26.46 o 5 16 0 161.39 210.66 10.97 o 6 16 0 216.81 236.29 12.16 o 7 16 0 1082.78 1060.34 27.20 o 8 16 0 53.21 71.02 20.25 o 1 17 0 1894.59 1872.56 19.10 o 2 17 0 463.79 458.44 9.20 o 3 17 0 185.82 212.69 7.34 o 4 17 0 126.79 153.92 7.36 o 5 17 0 68.97 103.75 8.71 o 6 17 0 154.95 182.78 11.12 o 7 17 0 0.02 29.89 9.96 o 8 17 0 7.62 1.49 10.09 o 0 18 0 983.03 1206.53 32.33 o 1 18 0 1364.02 1342.63 18.94 o 2 18 0 128.49 186.56 9.72 o 3 18 0 8.51 36.88 9.23 o 4 18 0 75.91 119.52 6.75 o 5 18 0 0.27 15.27 6.47 o 6 18 0 6.19 19.00 8.22 o 7 18 0 175.91 185.42 15.59 o 8 18 0 104.65 100.96 13.50 o 1 19 0 0.18 31.24 8.83 o 2 19 0 3272.47 3345.68 31.16 o 3 19 0 885.51 822.47 12.54 o 4 19 0 1387.76 1338.96 19.09 o 5 19 0 881.89 867.93 18.11 o 6 19 0 8.45 21.43 8.58 o 7 19 0 4.83 40.78 10.49 o 8 19 0 0.02 -4.98 9.19 o 0 20 0 19416.69 19797.98 199.84 o 1 20 0 783.31 786.47 18.90 o 2 20 0 2431.67 2485.60 27.87 o 3 20 0 2045.21 2028.97 23.13 o 4 20 0 911.76 914.35 16.30 o 5 20 0 164.25 221.15 11.84 o 6 20 0 618.23 572.12 19.02 o 7 20 0 773.93 804.64 24.86 o 8 20 0 1.41 9.86 10.31 o 1 21 0 29.25 66.73 5.81 o 2 21 0 21511.04 21150.18 144.39 o 3 21 0 1009.18 955.97 15.50 o 4 21 0 3156.82 3075.74 37.12 o 5 21 0 4473.34 4307.85 47.67 o 6 21 0 0.27 31.29 8.58 o 7 21 0 151.18 188.51 15.51 o 8 21 0 0.11 -5.38 10.03 o 0 22 0 51127.16 51185.56 418.02 o 1 22 0 1394.04 1402.75 17.87 o 2 22 0 3145.23 3303.42 32.18 o 3 22 0 5731.27 5804.84 52.84 o 4 22 0 5699.90 5540.08 56.73 o 5 22 0 7.73 113.36 9.54 o 6 22 0 521.33 520.33 20.13 o 7 22 0 3073.69 3048.63 50.92 o 8 22 0 105.28 89.29 14.01 o 1 23 0 1815.39 1919.06 20.97 o 2 23 0 27883.36 27426.09 197.88 o 3 23 0 1699.18 1701.25 23.48 o 4 23 0 2872.86 2839.78 45.63 o 5 23 0 9348.92 8769.89 90.31 o 6 23 0 352.58 370.76 23.31 o 7 23 0 37.71 95.67 13.01 o 0 24 0 29138.75 29455.93 248.28 o 1 24 0 195.88 244.08 8.94 o 2 24 0 1577.11 1811.52 35.83 o 3 24 0 10920.72 10493.95 85.42 o 4 24 0 5284.10 5189.37 54.98 o 5 24 0 514.84 681.04 20.30 o 6 24 0 633.28 610.46 25.28 o 7 24 0 1708.29 1682.21 36.56 o 1 25 0 1841.60 1864.07 22.76 o 2 25 0 12723.86 12485.53 98.77 o 3 25 0 661.79 705.60 22.90 o 4 25 0 971.18 981.33 34.17 o 5 25 0 3985.52 3809.32 70.27 o 6 25 0 511.71 566.03 21.80 o 7 25 0 125.99 192.09 16.65 o 0 26 0 15228.87 15212.92 136.91 o 1 26 0 1.74 24.13 5.37 o 2 26 0 262.35 453.28 23.76 o 3 26 0 956.34 954.75 20.45 o 4 26 0 3127.35 3099.75 43.73 o 5 26 0 233.39 265.33 15.37 o 6 26 0 124.62 175.89 14.26 o 7 26 0 1360.29 1438.34 34.73 o 1 27 0 6.74 15.14 5.40 o 2 27 0 8971.11 8816.17 69.97 o 3 27 0 585.04 598.37 14.46 o 4 27 0 249.57 286.15 14.86 o 5 27 0 880.26 903.88 24.36 o 6 27 0 404.61 501.90 36.58 o 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20.82 o 1 33 0 6.79 62.37 7.31 o 2 33 0 7406.17 7471.24 67.21 o 3 33 0 792.76 724.00 20.04 o 4 33 0 1239.29 1197.96 26.85 o 5 33 0 2879.78 2710.32 59.43 o 0 34 0 12486.02 12638.61 193.54 o 1 34 0 500.30 476.72 14.82 o 2 34 0 1161.80 1330.20 22.08 o 3 34 0 2405.97 2438.38 38.28 o 4 34 0 1841.08 1863.16 49.45 o 5 34 0 124.03 185.30 20.37 o 1 35 0 569.94 644.90 16.83 o 2 35 0 8654.35 8734.77 76.40 o 3 35 0 581.73 601.37 18.82 o 4 35 0 1003.32 1043.71 34.99 o 5 35 0 2022.81 1969.89 49.33 o 0 36 0 13050.42 13088.18 161.22 o 1 36 0 5.86 22.34 6.80 o 2 36 0 351.16 586.83 16.52 o 3 36 0 1839.72 1845.14 36.11 o 4 36 0 2781.98 2889.17 60.38 o 5 36 0 1.52 47.49 14.58 o 1 37 0 363.64 424.59 14.96 o 2 37 0 6969.46 7126.54 80.87 o 3 37 0 16.27 72.85 10.67 o 4 37 0 281.58 343.23 48.58 o 0 38 0 4929.62 5115.23 78.02 o 1 38 0 184.33 245.40 14.29 o 2 38 0 75.94 172.32 10.86 o 3 38 0 950.37 955.35 32.42 o 4 38 0 1400.10 1408.27 40.68 o 1 39 0 584.22 601.07 18.75 o 2 39 0 1235.22 1303.84 26.69 o 3 39 0 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8482.28 74.14 o -5 4 1 2363.39 2276.28 29.85 o -4 4 1 595.36 824.73 24.13 o -3 4 1 20206.13 20201.07 154.40 o -2 4 1 4610.05 4685.50 37.14 o -1 4 1 3084.90 3331.28 28.43 o 0 4 1 1102.03 1257.31 11.73 o 1 4 1 93719.31 94412.52 896.59 o 2 4 1 321.86 325.15 6.86 o 3 4 1 5955.11 6412.85 46.23 o 4 4 1 8611.20 8561.50 61.66 o 5 4 1 5549.70 5529.00 44.66 o 6 4 1 80.92 188.67 9.16 o 7 4 1 205.26 208.80 13.92 o 8 4 1 1849.43 1804.93 34.90 o 9 4 1 4.39 -4.15 9.41 o -9 5 1 4.92 1.34 11.91 o -8 5 1 1560.94 1717.57 35.50 o -7 5 1 326.57 347.11 17.79 o -6 5 1 791.97 858.49 16.71 o -5 5 1 1589.17 1616.80 29.59 o -4 5 1 12598.50 11744.75 112.07 o -3 5 1 7842.15 7656.43 66.53 o -2 5 1 138.33 187.62 4.45 o -1 5 1 89454.56 89101.20 693.18 o 0 5 1 2328.03 2400.63 21.23 o 1 5 1 2749.13 3065.22 23.13 o 2 5 1 3336.29 3512.01 25.02 o 3 5 1 37493.63 37886.61 262.49 o 4 5 1 1145.11 1142.98 14.10 o 5 5 1 4225.89 4107.50 35.45 o 6 5 1 5378.86 5184.64 51.35 o 7 5 1 298.97 320.77 16.09 o 8 5 1 320.31 403.05 40.21 o 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