#------------------------------------------------------------------------------ #$Date: 2023-07-15 04:47:13 +0300 (Sat, 15 Jul 2023) $ #$Revision: 285218 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022818.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_2022818 _cell_angle_alpha 90.000 _cell_angle_beta 97.345 _cell_angle_gamma 90.000 _cell_length_a 6.2422 _cell_length_b 17.8126 _cell_length_c 21.9938 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file vm2286IIIsup4.hkl _cod_data_source_block III _shelx_title ' m22316 : space group P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.68 _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 5000.10 4700.83 87.92 o 4 0 0 4125.93 4592.46 97.41 o 6 0 0 0.79 -0.75 18.95 o 8 0 0 25.54 52.17 34.91 o 1 1 0 2850.23 2787.01 36.94 o 2 1 0 166.15 151.94 7.25 o 3 1 0 1906.85 1847.23 31.49 o 4 1 0 4957.47 5002.82 74.00 o 5 1 0 166.47 200.50 15.10 o 6 1 0 1082.47 1102.26 37.16 o 7 1 0 531.59 507.63 32.42 o 8 1 0 210.49 236.78 31.51 o 0 2 0 4345.47 3985.41 69.79 o 1 2 0 360.74 531.55 10.61 o 2 2 0 28.62 45.50 5.49 o 3 2 0 4560.57 4463.51 63.69 o 4 2 0 682.22 753.92 20.64 o 5 2 0 6337.42 6331.77 94.50 o 6 2 0 1235.98 1186.05 36.74 o 7 2 0 1145.76 1227.46 48.91 o 8 2 0 486.94 567.03 54.29 o 1 3 0 7937.76 7766.84 101.68 o 2 3 0 1222.33 1085.62 21.59 o 3 3 0 2213.07 2335.50 41.10 o 4 3 0 3117.96 2989.59 49.53 o 5 3 0 1616.51 1649.68 36.84 o 6 3 0 128.07 131.50 17.90 o 7 3 0 190.66 187.10 23.77 o 0 4 0 1062.34 1114.72 26.21 o 1 4 0 1867.94 1969.56 34.28 o 2 4 0 3825.93 3640.97 56.11 o 3 4 0 283.26 404.25 15.10 o 4 4 0 12.69 34.72 9.15 o 5 4 0 2448.71 2374.71 46.85 o 6 4 0 479.87 506.73 24.76 o 7 4 0 488.66 450.90 30.18 o 1 5 0 12053.30 11892.11 163.35 o 2 5 0 243.48 224.68 12.47 o 3 5 0 4377.98 4426.18 70.45 o 4 5 0 372.64 348.00 17.16 o 5 5 0 257.04 266.61 17.70 o 6 5 0 70.63 78.54 13.91 o 7 5 0 143.90 121.13 19.46 o 0 6 0 17839.01 18418.08 450.92 o 1 6 0 103.18 149.34 9.27 o 2 6 0 2229.01 2243.75 38.46 o 3 6 0 1786.84 1692.68 36.56 o 4 6 0 159.68 139.20 14.29 o 5 6 0 3098.36 2996.91 64.17 o 6 6 0 242.75 227.89 18.35 o 7 6 0 1629.25 1629.47 57.70 o 1 7 0 20.66 82.76 8.51 o 2 7 0 3998.97 3947.43 62.47 o 3 7 0 51.67 128.14 12.46 o 4 7 0 5528.33 5347.21 87.82 o 5 7 0 516.33 471.85 26.88 o 6 7 0 1306.39 1289.65 43.66 o 7 7 0 81.13 83.76 16.90 o 0 8 0 6167.64 6293.87 120.62 o 1 8 0 9.11 11.99 6.66 o 2 8 0 6247.76 6304.60 92.97 o 3 8 0 3278.22 3169.85 57.57 o 4 8 0 808.03 864.34 28.97 o 5 8 0 520.01 494.58 33.71 o 6 8 0 7.06 75.64 17.10 o 7 8 0 55.05 45.51 14.11 o 1 9 0 4070.37 4025.84 63.89 o 2 9 0 103.07 191.02 12.58 o 3 9 0 2219.57 2203.70 46.19 o 4 9 0 114.77 88.21 13.69 o 5 9 0 440.21 453.98 30.06 o 6 9 0 13.27 4.16 17.47 o 7 9 0 253.43 202.28 19.39 o 0 10 0 11490.43 11257.09 227.25 o 1 10 0 32.54 84.60 9.31 o 2 10 0 803.34 790.48 25.03 o 3 10 0 14.42 25.56 10.51 o 4 10 0 883.51 900.93 35.14 o 5 10 0 1337.66 1333.66 44.99 o 6 10 0 469.51 470.50 32.57 o 7 10 0 436.59 506.00 61.10 o 1 11 0 17.78 29.98 9.03 o 2 11 0 1009.11 993.43 29.35 o 3 11 0 272.34 330.78 16.98 o 4 11 0 3836.89 3705.37 80.59 o 5 11 0 31.12 12.01 20.54 o 6 11 0 534.68 534.63 32.51 o 7 11 0 74.48 62.75 31.85 o 0 12 0 7553.12 7304.09 146.36 o 1 12 0 37.20 74.57 11.32 o 2 12 0 6.98 31.33 11.17 o 3 12 0 2360.96 2329.55 45.04 o 4 12 0 499.15 489.72 30.08 o 5 12 0 3238.45 3248.10 82.07 o 6 12 0 116.78 126.68 21.98 o 1 13 0 1616.81 1566.40 39.45 o 2 13 0 374.81 448.24 21.88 o 3 13 0 53.28 92.10 11.68 o 4 13 0 335.85 391.80 21.47 o 5 13 0 331.50 296.77 27.14 o 6 13 0 88.63 95.14 23.90 o 0 14 0 4757.29 4821.13 109.30 o 1 14 0 37.53 146.38 15.59 o 2 14 0 2072.96 1994.57 45.63 o 3 14 0 28.62 69.03 10.79 o 4 14 0 19.53 51.23 23.76 o 5 14 0 3.12 -9.21 12.05 o 6 14 0 14.10 17.95 20.51 o 1 15 0 346.40 351.99 22.89 o 2 15 0 138.23 185.29 18.44 o 3 15 0 135.94 138.26 19.20 o 4 15 0 1195.04 1228.53 77.35 o 5 15 0 71.24 96.19 28.13 o 6 15 0 129.36 92.13 30.20 o 0 16 0 51.02 81.80 23.37 o 1 16 0 115.82 144.04 17.24 o 2 16 0 2.05 -1.63 12.52 o 3 16 0 1823.71 1832.44 55.16 o 4 16 0 55.08 61.58 20.56 o 5 16 0 2108.93 2198.17 78.11 o 1 17 0 557.50 617.97 35.33 o 2 17 0 549.43 525.80 33.23 o 3 17 0 55.90 87.42 20.85 o 4 17 0 581.54 583.40 50.21 o 5 17 0 445.64 423.33 37.91 o 0 18 0 1546.62 1662.05 91.20 o 1 18 0 79.38 146.12 21.95 o 2 18 0 912.62 943.27 40.11 o 3 18 0 395.39 405.07 36.81 o 4 18 0 639.86 557.88 40.36 o 5 18 0 176.22 169.34 31.54 o 1 19 0 1489.72 1452.63 60.48 o 2 19 0 38.75 63.30 19.56 o 3 19 0 10.96 34.37 20.84 o 4 19 0 456.52 426.62 41.16 o 0 20 0 159.00 169.02 52.68 o 1 20 0 221.23 225.81 32.41 o 2 20 0 242.73 236.23 26.00 o 3 20 0 544.65 541.43 50.70 o 4 20 0 0.08 3.88 35.54 o 1 21 0 74.99 105.75 27.85 o 2 21 0 290.75 302.05 28.09 o 3 21 0 312.78 280.96 41.95 o 0 22 0 613.17 622.91 81.64 o 1 22 0 200.42 177.57 41.64 o 2 22 0 709.79 773.40 61.66 o -7 0 1 1406.29 1552.92 79.94 o -5 0 1 585.41 586.75 32.35 o -3 0 1 6894.99 7509.74 141.27 o -1 0 1 3938.45 4039.38 72.84 o 1 0 1 2100.23 1866.67 35.46 o 3 0 1 418.51 253.55 15.64 o 5 0 1 1662.60 1510.69 57.10 o 7 0 1 206.02 227.36 33.99 o -8 1 1 591.75 569.81 42.06 o -7 1 1 39.99 66.90 19.43 o -6 1 1 1737.19 1763.31 46.30 o -5 1 1 670.95 627.62 23.35 o -4 1 1 445.33 474.10 17.41 o -3 1 1 4791.51 4778.15 70.09 o -2 1 1 1709.33 1663.92 27.19 o -1 1 1 1193.14 1164.54 18.49 o 1 1 1 21.31 23.46 2.82 o 2 1 1 2316.55 2264.62 33.68 o 3 1 1 222.42 241.00 10.73 o 4 1 1 1635.25 1561.98 31.81 o 5 1 1 1953.15 1944.78 41.48 o 6 1 1 2807.19 2764.74 64.41 o 7 1 1 100.69 130.49 21.14 o -8 2 1 1.57 19.48 27.83 o -7 2 1 35.49 30.40 19.29 o -6 2 1 1272.29 1229.79 37.96 o -5 2 1 794.07 790.25 26.44 o -4 2 1 2064.87 1945.77 36.59 o -3 2 1 1583.50 1823.94 32.54 o -2 2 1 11780.21 11522.66 144.15 o -1 2 1 2924.37 2970.18 39.12 o 0 2 1 496.24 444.65 8.14 o 1 2 1 1479.96 1456.17 23.31 o 2 2 1 4499.76 4525.73 61.49 o 3 2 1 1739.83 1936.68 33.31 o 4 2 1 277.66 269.98 13.28 o 5 2 1 1243.23 1325.21 32.39 o 6 2 1 1009.71 995.11 34.66 o 7 2 1 2.83 -3.07 17.29 o -8 3 1 1044.81 1038.12 65.35 o -7 3 1 268.94 319.89 26.63 o -6 3 1 205.36 241.21 20.09 o -5 3 1 2831.16 2841.15 52.32 o -4 3 1 115.55 124.87 11.36 o -3 3 1 17652.81 18002.11 244.81 o -2 3 1 288.15 308.66 11.81 o -1 3 1 34001.94 34137.61 761.10 o 0 3 1 275.70 253.13 6.85 o 1 3 1 78220.73 77731.54 2378.58 o 2 3 1 53.28 40.01 5.55 o 3 3 1 1996.93 2197.14 38.16 o 4 3 1 1069.00 1027.85 23.82 o 5 3 1 1029.55 1070.58 28.12 o 6 3 1 517.17 446.35 25.04 o 7 3 1 250.70 258.22 26.11 o -7 4 1 812.04 808.51 37.21 o -6 4 1 4.60 22.01 12.16 o -5 4 1 419.36 377.91 17.12 o -4 4 1 1029.41 1057.30 27.08 o -3 4 1 424.50 441.72 16.59 o -2 4 1 1532.00 1518.56 28.38 o -1 4 1 1649.79 1798.71 32.14 o 0 4 1 5966.83 5988.29 72.78 o 1 4 1 28573.58 29704.24 686.48 o 2 4 1 1535.90 1690.17 29.58 o 3 4 1 5945.39 5774.70 81.42 o 4 4 1 1.31 6.63 8.20 o 5 4 1 4472.98 4438.82 70.36 o 6 4 1 220.71 261.86 19.99 o 7 4 1 528.20 520.34 29.83 o -7 5 1 151.46 136.93 19.25 o -6 5 1 1626.65 1715.29 44.69 o -5 5 1 308.07 347.31 19.41 o -4 5 1 307.09 293.62 17.05 o -3 5 1 2542.86 2644.01 45.96 o -2 5 1 29.33 63.08 8.41 o -1 5 1 6163.84 6275.41 96.35 o 0 5 1 3189.01 3109.49 41.70 o 1 5 1 110.12 130.05 7.10 o 2 5 1 5629.85 5633.94 85.19 o 3 5 1 1.52 11.08 6.78 o 4 5 1 4871.19 4817.30 74.57 o 5 5 1 10.13 18.54 9.75 o 6 5 1 1875.33 1865.94 53.16 o 7 5 1 90.51 95.77 20.70 o -7 6 1 433.07 455.51 36.10 o -6 6 1 14.36 26.69 11.82 o -5 6 1 585.76 644.68 26.40 o -4 6 1 8670.30 8993.91 146.48 o -3 6 1 282.93 328.22 17.15 o -2 6 1 5898.08 5871.26 82.56 o -1 6 1 144.81 201.51 13.03 o 0 6 1 1240.64 1152.69 21.30 o 1 6 1 12098.67 12482.34 163.43 o 2 6 1 2788.93 2900.71 50.35 o 3 6 1 997.94 971.38 26.07 o 4 6 1 2541.89 2461.51 49.57 o 5 6 1 256.61 257.85 21.18 o 6 6 1 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154.21 139.94 15.70 o -3 9 1 8.28 48.39 10.89 o -2 9 1 1891.30 1961.70 41.50 o -1 9 1 135.76 159.52 11.38 o 0 9 1 2923.29 2839.84 45.89 o 1 9 1 60.72 65.50 8.42 o 2 9 1 6976.78 6766.86 94.74 o 3 9 1 77.13 113.58 12.58 o 4 9 1 2154.13 2131.37 48.11 o 5 9 1 158.62 183.36 20.25 o 6 9 1 3068.06 3005.18 92.19 o 7 9 1 1.40 6.46 13.18 o -7 10 1 1128.18 1075.60 74.23 o -6 10 1 605.84 595.23 37.27 o -5 10 1 463.00 471.30 30.38 o -4 10 1 15.29 31.71 14.55 o -3 10 1 1053.45 1152.40 33.15 o -2 10 1 1896.96 1861.44 41.38 o -1 10 1 107.34 109.31 10.26 o 0 10 1 28.80 80.41 9.43 o 1 10 1 4563.10 4328.10 69.09 o 2 10 1 93.11 111.32 9.70 o 3 10 1 3570.94 3565.11 64.52 o 4 10 1 2096.15 2140.76 54.26 o 5 10 1 886.50 901.38 41.23 o 6 10 1 154.04 136.23 24.56 o 7 10 1 219.04 216.36 44.23 o -7 11 1 457.80 432.41 52.57 o -6 11 1 583.17 566.76 34.31 o -5 11 1 1339.43 1393.93 50.74 o -4 11 1 73.99 78.51 17.10 o -3 11 1 5244.78 5312.81 84.82 o -2 11 1 381.75 366.22 17.72 o -1 11 1 8403.29 8515.19 117.17 o 0 11 1 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-6 14 1 451.97 371.65 48.23 o -5 14 1 576.13 580.77 38.85 o -4 14 1 624.65 594.57 31.42 o -3 14 1 18.45 16.84 10.75 o -2 14 1 29.83 68.57 13.48 o -1 14 1 1874.97 1788.35 43.94 o 0 14 1 618.67 597.35 24.91 o 1 14 1 4221.25 4180.67 73.33 o 2 14 1 87.02 86.11 12.70 o 3 14 1 2705.27 2674.67 72.74 o 4 14 1 19.50 65.83 21.54 o 5 14 1 1794.32 1839.22 67.39 o 6 14 1 56.88 76.71 24.09 o -6 15 1 712.24 659.90 57.31 o -5 15 1 244.61 216.49 15.28 o -4 15 1 398.08 400.30 22.48 o -3 15 1 4097.72 4016.07 73.31 o -2 15 1 8.59 15.81 13.24 o -1 15 1 733.77 696.96 28.62 o 0 15 1 2477.90 2470.18 52.97 o 1 15 1 1274.96 1214.49 37.37 o 2 15 1 2021.07 2015.69 50.33 o 3 15 1 585.96 602.95 37.18 o 4 15 1 881.85 781.26 46.57 o 5 15 1 295.39 303.50 26.53 o 6 15 1 245.68 200.33 47.67 o -5 16 1 127.01 156.67 39.76 o -4 16 1 1552.72 1562.82 53.64 o -3 16 1 59.79 88.73 13.09 o -2 16 1 571.41 658.85 30.86 o -1 16 1 88.73 95.34 17.14 o 0 16 1 2343.49 2272.58 55.58 o 1 16 1 131.73 178.24 19.15 o 2 16 1 695.49 698.00 29.48 o 3 16 1 38.08 39.13 17.77 o 4 16 1 155.84 123.52 23.45 o 5 16 1 181.74 192.75 24.98 o -5 17 1 301.42 299.71 41.65 o -4 17 1 5.35 33.17 19.71 o -3 17 1 438.13 472.13 22.60 o -2 17 1 160.39 182.77 22.68 o -1 17 1 1610.05 1582.55 55.53 o 0 17 1 743.17 794.75 38.53 o 1 17 1 144.43 125.44 18.34 o 2 17 1 1577.07 1491.50 50.09 o 3 17 1 204.46 176.24 23.89 o 4 17 1 665.19 686.60 39.52 o 5 17 1 540.87 550.25 40.12 o -5 18 1 525.73 570.08 44.24 o -4 18 1 40.90 19.10 22.68 o -3 18 1 292.79 325.34 32.30 o -2 18 1 1.70 12.49 15.56 o -1 18 1 101.46 139.02 21.52 o 0 18 1 90.95 154.95 25.63 o 1 18 1 2793.57 2907.58 77.22 o 2 18 1 0.89 1.47 12.95 o 3 18 1 1361.78 1440.61 61.06 o 4 18 1 41.97 62.52 22.80 o 5 18 1 604.00 666.28 72.98 o -4 19 1 220.93 255.34 34.93 o -3 19 1 616.57 568.80 43.85 o -2 19 1 142.02 125.04 24.04 o -1 19 1 623.04 635.77 41.96 o 0 19 1 178.32 167.29 29.93 o 1 19 1 180.90 164.15 26.36 o 2 19 1 1710.15 1747.74 99.47 o 3 19 1 0.49 15.29 19.80 o 4 19 1 655.14 663.49 67.20 o -4 20 1 615.65 678.13 65.01 o -3 20 1 7.91 17.68 24.73 o -2 20 1 939.40 1020.18 51.28 o -1 20 1 2.18 33.34 21.25 o 0 20 1 439.51 480.77 43.27 o 1 20 1 177.45 171.11 31.32 o 2 20 1 353.47 336.14 37.87 o 3 20 1 69.61 60.77 24.79 o 4 20 1 58.39 115.75 100.34 o -3 21 1 349.08 339.33 42.50 o -2 21 1 36.52 28.12 20.72 o -1 21 1 943.68 966.94 58.03 o 0 21 1 28.52 92.93 28.69 o 1 21 1 178.03 191.42 47.66 o 2 21 1 177.20 164.76 37.50 o 3 21 1 77.83 55.40 36.70 o -2 22 1 44.54 41.84 22.07 o -1 22 1 127.47 139.66 31.85 o 0 22 1 79.29 155.91 35.23 o 1 22 1 290.18 322.96 64.90 o 2 22 1 152.57 179.53 45.57 o 0 23 1 534.12 628.58 56.17 o -8 0 2 1734.83 1845.91 100.64 o -6 0 2 3526.95 3606.61 101.05 o -4 0 2 9489.35 9507.97 181.53 o -2 0 2 16276.32 15689.95 271.87 o 0 0 2 1642.43 1325.20 73.40 o 2 0 2 9269.78 9662.30 170.64 o 4 0 2 13626.08 13727.15 250.74 o 6 0 2 125.30 166.14 24.91 o -8 1 2 31.94 54.64 24.18 o -7 1 2 504.66 545.49 33.95 o -6 1 2 424.55 421.82 24.91 o -5 1 2 4011.80 4058.64 67.75 o -4 1 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