#------------------------------------------------------------------------------ #$Date: 2022-08-31 04:49:16 +0300 (Wed, 31 Aug 2022) $ #$Revision: 277477 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022657.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_2022657 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2912 _cell_length_b 11.9579 _cell_length_c 17.2668 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file lf31282sup4.hkl _cod_data_source_block 2 _shelx_title ' RAC19d_2_0m in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.61 _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+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 17359.75 14645.34 1252.87 o 4 0 0 13100.91 12039.75 1034.33 o 6 0 0 207.53 327.56 36.85 o 8 0 0 809.16 1045.35 140.02 o 10 0 0 609.48 667.69 85.72 o 3 1 0 2995.52 2491.55 141.41 o 5 1 0 1841.34 1709.22 108.80 o 7 1 0 527.92 450.19 34.04 o 9 1 0 95.70 54.84 28.79 o 11 1 0 46.57 51.39 14.92 o 0 2 0 29438.28 36806.65 5457.95 o 2 2 0 2499.54 3416.36 207.05 o 4 2 0 6149.60 5779.36 304.63 o 6 2 0 1592.65 1428.63 75.39 o 8 2 0 1225.94 1305.87 86.66 o 10 2 0 487.55 523.62 49.30 o 1 3 0 2538.36 2691.44 134.61 o 3 3 0 4334.34 4011.50 224.97 o 5 3 0 24693.33 21823.27 1140.96 o 7 3 0 3162.81 3158.89 180.82 o 9 3 0 3348.49 3727.79 253.00 o 11 3 0 430.14 516.73 92.12 o 0 4 0 8870.89 13500.70 1002.57 o 2 4 0 3231.84 3455.70 196.25 o 4 4 0 617.93 672.44 39.72 o 6 4 0 3046.83 2862.62 153.07 o 8 4 0 675.40 761.22 50.10 o 10 4 0 496.08 564.10 58.41 o 1 5 0 992.75 1056.13 60.19 o 3 5 0 689.78 824.59 68.05 o 5 5 0 6284.06 5975.21 335.65 o 7 5 0 81.85 343.30 33.59 o 9 5 0 810.59 1104.75 114.58 o 11 5 0 82.31 119.55 28.63 o 0 6 0 18657.42 24422.15 1811.43 o 2 6 0 7730.64 7758.19 437.16 o 4 6 0 3118.31 2970.53 184.40 o 6 6 0 1408.36 1349.94 80.04 o 8 6 0 91.09 56.26 21.81 o 10 6 0 273.26 299.30 69.53 o 1 7 0 4773.82 6328.50 333.74 o 3 7 0 261.48 441.46 46.46 o 5 7 0 91.58 71.10 21.07 o 7 7 0 810.21 856.58 84.03 o 9 7 0 46.72 37.06 20.57 o 0 8 0 15107.20 20399.24 1525.32 o 2 8 0 1798.15 3548.06 292.56 o 4 8 0 1408.08 1750.01 121.62 o 6 8 0 126.16 166.77 33.49 o 8 8 0 125.01 91.68 27.59 o 1 9 0 2317.55 2952.57 269.17 o 3 9 0 427.56 459.95 50.57 o 5 9 0 625.60 670.04 86.90 o 7 9 0 449.65 523.71 53.63 o 0 10 0 34.24 -47.71 54.76 o 2 10 0 1629.77 1699.45 144.37 o 4 10 0 67.14 31.26 33.10 o 6 10 0 25.81 56.40 30.39 o 8 10 0 197.16 146.31 22.70 o 1 11 0 36.10 45.45 34.86 o 3 11 0 313.73 343.09 50.64 o 5 11 0 1012.42 1347.28 149.67 o 7 11 0 497.07 553.71 90.28 o 0 12 0 18.26 199.23 150.91 o 2 12 0 44.14 92.55 46.89 o 4 12 0 501.41 575.62 101.32 o 6 12 0 136.95 102.35 37.02 o 1 13 0 16.64 0.02 24.44 o 3 13 0 7.15 37.22 48.33 o 5 13 0 12.01 22.88 29.53 o 0 14 0 295.34 303.64 125.42 o 2 14 0 721.80 666.43 109.01 o 4 14 0 35.20 10.18 11.41 o 1 1 1 458.91 411.01 16.35 o 2 1 1 45.50 37.14 4.61 o 3 1 1 292.45 341.36 20.26 o 4 1 1 64.27 86.73 8.61 o 5 1 1 481.04 482.45 25.25 o 6 1 1 8.64 2.46 10.17 o 7 1 1 1224.83 1169.05 58.88 o 8 1 1 13.58 7.99 16.49 o 9 1 1 384.53 366.61 25.83 o 10 1 1 10.87 11.21 16.98 o 11 1 1 75.53 45.38 10.68 o 0 2 1 1205.45 1105.60 68.85 o 1 2 1 338.39 353.89 14.88 o 2 2 1 26706.40 25453.96 915.03 o 3 2 1 733.21 706.05 27.91 o 4 2 1 767.28 850.43 37.86 o 5 2 1 155.94 185.59 13.33 o 6 2 1 1131.68 1288.54 45.09 o 7 2 1 0.15 10.63 13.21 o 8 2 1 37.41 51.15 14.30 o 9 2 1 5.66 29.55 16.53 o 10 2 1 32.52 48.84 16.16 o 11 2 1 6.48 4.37 10.24 o 1 3 1 15.26 63.38 5.43 o 2 3 1 300.94 364.85 15.39 o 3 3 1 12.89 98.61 16.60 o 4 3 1 14.14 5.95 7.49 o 5 3 1 5.95 226.26 64.14 o 6 3 1 30.16 34.62 10.42 o 7 3 1 7.30 62.06 16.75 o 8 3 1 25.64 20.21 14.36 o 9 3 1 2.47 82.12 24.79 o 10 3 1 1.71 7.22 14.25 o 11 3 1 1.47 0.64 16.23 o 0 4 1 10066.75 12643.92 662.95 o 1 4 1 152.91 147.55 9.57 o 2 4 1 16.51 61.23 7.79 o 3 4 1 49.57 38.77 7.31 o 4 4 1 135.85 142.99 10.93 o 5 4 1 408.27 456.18 19.16 o 6 4 1 727.24 886.27 46.03 o 7 4 1 105.53 95.36 14.36 o 8 4 1 103.34 100.48 17.03 o 9 4 1 0.33 13.17 14.90 o 10 4 1 23.78 24.94 14.03 o 11 4 1 36.58 42.36 43.20 o 1 5 1 648.94 739.76 33.85 o 2 5 1 2155.04 2226.96 88.98 o 3 5 1 2089.48 2150.69 88.46 o 4 5 1 710.96 765.44 31.64 o 5 5 1 2044.17 2347.41 92.80 o 6 5 1 29.97 18.78 12.38 o 7 5 1 4381.72 4696.06 185.44 o 8 5 1 2.67 -5.56 14.28 o 9 5 1 899.44 1074.51 69.66 o 10 5 1 23.27 10.82 17.84 o 11 5 1 281.82 312.86 39.40 o 0 6 1 5.51 75.25 18.43 o 1 6 1 15.59 30.49 10.07 o 2 6 1 34.34 132.81 18.92 o 3 6 1 738.78 778.68 36.46 o 4 6 1 187.37 285.65 38.24 o 5 6 1 27.11 40.16 12.68 o 6 6 1 147.35 158.68 16.40 o 7 6 1 9.04 18.36 14.62 o 8 6 1 235.49 242.92 23.11 o 9 6 1 17.72 26.48 19.14 o 10 6 1 8.95 11.34 19.24 o 1 7 1 3269.32 4337.92 168.29 o 2 7 1 0.85 -1.42 12.86 o 3 7 1 1592.39 1810.42 106.84 o 4 7 1 108.88 91.17 17.48 o 5 7 1 100.93 110.99 16.81 o 6 7 1 669.93 749.52 38.92 o 7 7 1 285.80 318.82 26.96 o 8 7 1 11.28 -5.16 16.76 o 9 7 1 16.73 31.31 13.90 o 10 7 1 1.44 11.87 14.91 o 0 8 1 13017.47 17282.38 1051.63 o 1 8 1 1057.06 1259.64 72.73 o 2 8 1 7331.71 8688.60 490.88 o 3 8 1 560.73 599.27 35.32 o 4 8 1 2237.95 2382.26 113.72 o 5 8 1 459.71 461.31 36.34 o 6 8 1 70.00 61.58 28.19 o 7 8 1 4.12 -1.07 18.28 o 8 8 1 97.67 96.74 17.71 o 9 8 1 4.35 -9.91 11.76 o 1 9 1 1201.67 1550.17 96.40 o 2 9 1 413.45 507.60 37.96 o 3 9 1 468.41 530.87 38.58 o 4 9 1 94.59 107.86 26.94 o 5 9 1 345.46 350.10 35.84 o 6 9 1 84.86 52.77 29.26 o 7 9 1 16.76 24.61 17.05 o 8 9 1 44.23 62.74 16.10 o 9 9 1 78.41 42.77 23.38 o 0 10 1 59.79 70.14 46.27 o 1 10 1 140.64 220.65 29.59 o 2 10 1 1243.59 1611.24 122.40 o 3 10 1 28.10 8.42 23.04 o 4 10 1 318.13 319.30 33.92 o 5 10 1 70.37 81.54 31.00 o 6 10 1 437.46 552.87 48.74 o 7 10 1 24.96 30.40 16.82 o 8 10 1 146.18 118.39 16.30 o 1 11 1 40.09 29.06 29.07 o 2 11 1 217.04 259.10 30.35 o 3 11 1 710.03 906.27 63.36 o 4 11 1 441.08 558.90 53.50 o 5 11 1 994.57 1318.14 103.51 o 6 11 1 20.98 24.53 17.73 o 7 11 1 1332.15 1527.46 133.40 o 0 12 1 2742.22 3438.19 308.54 o 1 12 1 5.57 47.34 31.70 o 2 12 1 22.06 20.26 27.13 o 3 12 1 234.05 254.48 35.45 o 4 12 1 38.55 50.14 24.65 o 5 12 1 148.77 197.83 23.51 o 6 12 1 560.68 567.96 45.63 o 7 12 1 3.57 8.40 10.36 o 1 13 1 302.28 300.83 33.75 o 2 13 1 11.42 19.61 19.21 o 3 13 1 518.87 665.80 59.44 o 4 13 1 22.19 34.63 15.53 o 5 13 1 377.83 341.85 29.52 o 6 13 1 4.17 -0.83 9.03 o 0 14 1 640.13 987.56 118.99 o 1 14 1 19.24 8.97 13.74 o 2 14 1 1398.25 1324.14 142.33 o 3 14 1 14.26 -4.85 11.29 o 4 14 1 189.82 128.17 44.92 o 1 0 2 131.74 129.39 12.92 o 2 0 2 4928.61 4754.94 288.45 o 3 0 2 10866.60 10165.14 569.26 o 4 0 2 29454.39 26774.82 1776.42 o 5 0 2 7583.38 7414.12 452.65 o 6 0 2 1213.78 1090.31 67.30 o 7 0 2 70.54 63.63 22.56 o 8 0 2 710.98 803.60 52.99 o 9 0 2 86.94 72.61 24.26 o 10 0 2 806.68 1018.01 82.47 o 11 0 2 279.97 422.50 44.74 o 1 1 2 6060.05 5223.00 199.61 o 2 1 2 3973.75 3619.72 155.53 o 3 1 2 2114.61 1796.19 75.28 o 4 1 2 9161.70 8636.31 386.74 o 5 1 2 561.60 554.63 28.90 o 6 1 2 4.31 23.51 11.91 o 7 1 2 108.92 104.66 14.66 o 8 1 2 17.09 11.38 14.64 o 9 1 2 122.03 141.14 19.47 o 10 1 2 82.12 83.91 17.03 o 11 1 2 110.99 82.13 13.70 o 0 2 2 13514.83 13129.07 735.82 o 1 2 2 7450.91 7039.32 260.96 o 2 2 2 489.21 476.06 19.97 o 3 2 2 232.38 193.08 10.52 o 4 2 2 4222.84 3751.33 155.69 o 5 2 2 67.66 87.15 9.99 o 6 2 2 745.36 684.60 31.74 o 7 2 2 1.67 1.09 13.30 o 8 2 2 500.89 557.90 28.91 o 9 2 2 33.88 16.66 15.98 o 10 2 2 492.59 605.11 37.95 o 11 2 2 16.66 5.32 12.32 o 1 3 2 16295.13 15965.16 656.63 o 2 3 2 3258.75 3223.72 120.60 o 3 3 2 2600.05 2322.06 87.51 o 4 3 2 1975.08 1977.48 74.56 o 5 3 2 8749.90 8003.60 307.71 o 6 3 2 2774.82 2728.43 103.07 o 7 3 2 3791.68 3644.36 147.36 o 8 3 2 272.76 304.55 20.62 o 9 3 2 2454.03 2862.82 141.32 o 10 3 2 59.43 82.18 15.82 o 11 3 2 309.22 307.17 59.15 o 0 4 2 1884.24 1914.53 102.59 o 1 4 2 6702.26 6809.85 246.00 o 2 4 2 195.52 228.09 12.49 o 3 4 2 1138.64 1009.15 39.01 o 4 4 2 777.16 722.82 31.16 o 5 4 2 3403.56 3360.99 119.96 o 6 4 2 2486.38 2353.93 89.38 o 7 4 2 19.66 15.45 13.13 o 8 4 2 341.89 370.50 30.71 o 9 4 2 104.79 112.92 17.12 o 10 4 2 121.98 88.23 24.83 o 11 4 2 24.74 11.79 12.53 o 1 5 2 4328.13 4438.98 166.27 o 2 5 2 171.29 194.91 13.35 o 3 5 2 1102.11 988.33 39.57 o 4 5 2 0.00 -9.11 9.11 o 5 5 2 4771.51 4391.21 157.46 o 6 5 2 986.67 905.94 40.73 o 7 5 2 728.77 829.44 54.97 o 8 5 2 171.35 206.30 16.94 o 9 5 2 560.23 650.02 56.57 o 10 5 2 0.11 20.33 17.31 o 11 5 2 20.87 15.35 15.81 o 0 6 2 8402.24 9602.30 506.98 o 1 6 2 392.25 385.67 20.54 o 2 6 2 9026.77 9177.46 354.30 o 3 6 2 1680.24 1744.34 67.13 o 4 6 2 3811.43 3581.33 161.15 o 5 6 2 122.51 125.42 12.97 o 6 6 2 1675.28 1737.90 72.79 o 7 6 2 74.31 72.30 14.58 o 8 6 2 252.77 280.57 35.06 o 9 6 2 15.01 20.23 18.59 o 10 6 2 290.15 306.89 38.21 o 1 7 2 2072.05 2203.97 89.84 o 2 7 2 411.31 472.43 26.18 o 3 7 2 60.79 87.78 17.32 o 4 7 2 2138.04 2163.97 98.86 o 5 7 2 20.14 32.52 14.18 o 6 7 2 104.40 85.54 16.50 o 7 7 2 247.76 218.04 21.36 o 8 7 2 20.86 35.05 16.76 o 9 7 2 8.01 9.74 15.59 o 10 7 2 98.47 127.26 42.40 o 0 8 2 4459.18 5097.59 315.37 o 1 8 2 13.53 -1.05 19.36 o 2 8 2 982.99 1043.48 59.27 o 3 8 2 500.07 439.79 29.90 o 4 8 2 1455.47 1397.77 71.40 o 5 8 2 428.82 374.93 39.68 o 6 8 2 145.37 123.60 23.52 o 7 8 2 2.35 -5.22 17.59 o 8 8 2 125.46 101.99 18.24 o 9 8 2 14.29 8.64 13.45 o 1 9 2 438.35 468.25 40.33 o 2 9 2 48.50 55.43 23.20 o 3 9 2 715.50 735.01 50.16 o 4 9 2 3.38 -15.31 19.30 o 5 9 2 764.98 748.81 81.43 o 6 9 2 12.53 -4.68 23.35 o 7 9 2 418.13 455.75 35.98 o 8 9 2 0.76 13.12 13.56 o 9 9 2 205.79 154.75 33.41 o 0 10 2 34.17 79.22 39.36 o 1 10 2 48.29 35.82 25.86 o 2 10 2 941.06 1010.58 63.00 o 3 10 2 286.98 337.90 30.00 o 4 10 2 86.79 115.97 22.20 o 5 10 2 87.50 100.70 22.91 o 6 10 2 9.50 -1.46 18.65 o 7 10 2 75.29 48.24 15.47 o 8 10 2 20.66 26.33 13.35 o 1 11 2 466.99 570.88 54.09 o 2 11 2 152.02 140.19 24.98 o 3 11 2 394.31 486.60 38.67 o 4 11 2 144.96 146.28 39.81 o 5 11 2 534.69 602.81 52.76 o 6 11 2 49.82 41.40 17.58 o 7 11 2 322.58 327.10 65.35 o 0 12 2 749.90 1167.99 114.99 o 1 12 2 2.14 -8.41 22.37 o 2 12 2 187.47 234.10 32.51 o 3 12 2 0.23 2.40 32.09 o 4 12 2 93.41 95.53 26.41 o 5 12 2 0.77 8.06 16.46 o 6 12 2 70.42 55.63 14.04 o 7 12 2 1.40 0.22 11.20 o 1 13 2 31.76 -20.51 21.66 o 2 13 2 40.83 25.15 21.65 o 3 13 2 30.64 47.63 20.82 o 4 13 2 83.38 109.81 21.67 o 5 13 2 0.98 2.19 13.95 o 6 13 2 4.51 27.15 9.16 o 0 14 2 241.96 225.72 131.26 o 1 14 2 9.12 -13.89 26.34 o 2 14 2 476.87 486.03 43.97 o 3 14 2 114.69 95.47 16.68 o 4 14 2 90.15 47.46 20.37 o 1 1 3 470.45 397.09 16.55 o 2 1 3 2803.88 2560.84 127.11 o 3 1 3 2148.69 2016.91 81.88 o 4 1 3 1668.11 1467.70 63.83 o 5 1 3 194.19 133.37 15.36 o 6 1 3 299.43 351.61 19.64 o 7 1 3 114.12 110.08 13.14 o 8 1 3 0.94 -13.63 13.63 o 9 1 3 4.33 4.53 15.96 o 10 1 3 38.86 36.48 15.44 o 11 1 3 91.90 69.40 13.69 o 0 2 3 14395.12 13267.83 743.72 o 1 2 3 13.16 28.41 4.27 o 2 2 3 11429.99 10610.83 393.17 o 3 2 3 3277.05 2901.22 108.26 o 4 2 3 359.60 342.58 16.80 o 5 2 3 444.30 408.38 19.32 o 6 2 3 2242.39 2098.95 80.43 o 7 2 3 274.40 326.01 22.13 o 8 2 3 993.21 971.16 44.59 o 9 2 3 60.71 67.21 15.67 o 10 2 3 77.54 77.33 16.18 o 11 2 3 3.80 13.80 13.66 o 1 3 3 492.34 462.44 21.39 o 2 3 3 336.78 420.37 18.78 o 3 3 3 58.07 48.94 6.64 o 4 3 3 18.43 18.90 7.60 o 5 3 3 696.11 676.43 26.26 o 6 3 3 86.36 74.42 11.22 o 7 3 3 7.55 -14.47 14.47 o 8 3 3 41.85 32.43 14.37 o 9 3 3 30.29 12.06 15.60 o 10 3 3 0.40 23.29 17.36 o 11 3 3 38.19 19.42 13.39 o 0 4 3 67.31 36.19 9.05 o 1 4 3 1166.73 1109.21 44.14 o 2 4 3 313.50 383.67 17.77 o 3 4 3 1871.41 1939.49 71.97 o 4 4 3 6.90 42.36 8.13 o 5 4 3 708.97 736.96 32.27 o 6 4 3 4.65 -5.11 11.01 o 7 4 3 10.43 7.26 12.92 o 8 4 3 15.18 -12.40 15.43 o 9 4 3 5.07 4.02 15.52 o 10 4 3 8.95 -0.54 15.02 o 11 4 3 59.17 82.67 22.96 o 1 5 3 2995.79 2973.01 120.42 o 2 5 3 742.65 704.30 30.12 o 3 5 3 5427.67 5198.93 194.76 o 4 5 3 2023.31 1994.28 77.30 o 5 5 3 1648.45 1571.06 59.07 o 6 5 3 144.58 181.64 15.63 o 7 5 3 272.12 259.22 18.94 o 8 5 3 18.68 43.66 17.48 o 9 5 3 242.48 222.81 21.98 o 10 5 3 82.12 59.21 22.01 o 11 5 3 254.97 272.06 50.29 o 0 6 3 593.23 516.50 34.58 o 1 6 3 478.62 621.34 29.59 o 2 6 3 245.30 254.69 17.72 o 3 6 3 371.82 369.64 20.94 o 4 6 3 27.65 37.46 11.34 o 5 6 3 19.71 28.50 13.75 o 6 6 3 196.17 114.60 15.66 o 7 6 3 128.86 105.56 20.30 o 8 6 3 10.03 -14.53 14.53 o 9 6 3 1.20 8.91 16.95 o 10 6 3 41.53 50.66 19.20 o 1 7 3 68.93 54.05 15.25 o 2 7 3 1172.56 1226.69 63.92 o 3 7 3 971.58 942.20 52.27 o 4 7 3 105.03 92.90 15.03 o 5 7 3 148.05 142.61 18.44 o 6 7 3 250.38 263.87 19.24 o 7 7 3 78.30 64.93 17.62 o 8 7 3 110.11 89.61 19.91 o 9 7 3 12.55 19.18 15.33 o 10 7 3 0.63 16.25 15.05 o 0 8 3 3517.13 3888.48 340.40 o 1 8 3 1192.06 1329.58 68.83 o 2 8 3 889.57 991.04 55.40 o 3 8 3 489.58 584.41 37.66 o 4 8 3 2108.99 2099.97 99.29 o 5 8 3 1280.14 1295.62 79.33 o 6 8 3 1040.85 1046.09 56.72 o 7 8 3 0.40 -17.67 17.67 o 8 8 3 775.67 800.55 53.48 o 9 8 3 17.88 23.98 15.93 o 1 9 3 24.69 56.99 27.55 o 2 9 3 557.69 580.00 39.36 o 3 9 3 159.63 143.08 19.16 o 4 9 3 257.59 249.25 24.70 o 5 9 3 137.44 80.27 21.27 o 6 9 3 344.07 430.03 36.64 o 7 9 3 63.45 44.83 19.11 o 8 9 3 38.84 19.79 19.26 o 9 9 3 9.61 -3.17 20.55 o 0 10 3 2165.16 2509.57 360.40 o 1 10 3 58.36 46.57 33.50 o 2 10 3 1040.93 1075.51 66.40 o 3 10 3 65.92 66.59 21.90 o 4 10 3 228.43 248.49 31.24 o 5 10 3 2.08 11.87 21.50 o 6 10 3 432.97 420.52 34.55 o 7 10 3 3.62 0.30 15.38 o 8 10 3 355.25 287.08 37.91 o 1 11 3 2338.20 2682.83 145.92 o 2 11 3 243.24 305.86 42.45 o 3 11 3 1054.12 1186.36 83.94 o 4 11 3 649.25 886.45 107.97 o 5 11 3 884.16 1045.22 83.52 o 6 11 3 50.78 58.20 17.46 o 7 11 3 268.29 241.59 26.38 o 0 12 3 136.08 171.83 38.41 o 1 12 3 87.11 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