#------------------------------------------------------------------------------ #$Date: 2023-04-05 14:23:00 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282408 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022727.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_2022727 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.2966 _cell_length_b 15.8698 _cell_length_c 29.5216 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.6828 _cod_data_source_file ex2068Isup2.hkl _cod_data_source_block I _shelx_title ' akiyama_val_2_0m_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -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 0 128.13 121.04 8.48 o 4 0 0 8913.55 8902.97 290.44 o 6 0 0 952.65 966.90 46.36 o 1 1 0 12.58 16.53 1.84 o 2 1 0 5336.68 4748.86 222.35 o 3 1 0 2.56 4.22 3.20 o 4 1 0 821.29 850.92 21.87 o 5 1 0 10.86 -1.87 5.14 o 6 1 0 1105.89 1106.90 50.05 o 0 2 0 14340.02 14425.67 494.92 o 1 2 0 2880.42 2890.40 122.41 o 2 2 0 67.10 42.68 3.95 o 3 2 0 1.25 2.95 3.30 o 4 2 0 64.56 62.49 7.09 o 5 2 0 866.39 893.42 26.84 o 6 2 0 3.29 4.45 8.55 o 1 3 0 16027.35 16084.62 475.69 o 2 3 0 21996.19 19639.49 573.70 o 3 3 0 814.81 813.64 20.01 o 4 3 0 1350.30 1281.55 28.28 o 5 3 0 3216.76 3244.79 64.92 o 6 3 0 3674.19 3672.92 99.09 o 1 4 0 3781.44 4423.57 173.74 o 2 4 0 742.14 867.57 22.37 o 3 4 0 470.89 510.23 18.15 o 4 4 0 6800.10 6801.01 122.90 o 5 4 0 47.79 38.67 7.57 o 6 4 0 358.43 421.12 32.48 o 7 4 0 208.92 214.88 39.71 o 1 5 0 80.22 86.48 4.37 o 2 5 0 74.30 105.78 7.65 o 3 5 0 960.04 1059.46 24.83 o 4 5 0 257.77 259.82 12.06 o 5 5 0 2.87 -0.43 4.74 o 6 5 0 168.79 155.01 14.36 o 7 5 0 8.19 5.14 17.28 o 0 6 0 1251.13 1094.25 33.82 o 1 6 0 3911.56 3717.40 124.69 o 2 6 0 1377.99 1267.46 28.67 o 3 6 0 4179.09 4527.45 100.74 o 4 6 0 2359.29 2411.62 48.90 o 5 6 0 693.76 682.26 23.14 o 6 6 0 732.93 769.88 29.02 o 1 7 0 5737.96 5434.38 243.94 o 2 7 0 42195.00 41522.39 1049.07 o 3 7 0 10194.54 10025.55 323.01 o 4 7 0 2861.72 3001.85 64.44 o 5 7 0 94.83 111.30 12.68 o 6 7 0 1470.81 1435.38 53.27 o 0 8 0 17.53 47.28 6.00 o 1 8 0 772.76 770.93 15.97 o 2 8 0 72.75 53.25 5.64 o 3 8 0 291.33 319.31 16.07 o 4 8 0 2170.86 2103.77 57.13 o 5 8 0 523.45 507.21 23.02 o 6 8 0 69.86 91.17 13.43 o 1 9 0 1096.22 1239.32 23.56 o 2 9 0 235.40 245.66 11.67 o 3 9 0 684.63 675.71 22.99 o 4 9 0 2126.91 2118.00 52.63 o 5 9 0 57.99 48.63 9.20 o 6 9 0 97.62 98.70 17.32 o 0 10 0 12353.87 11489.90 630.59 o 1 10 0 914.73 800.27 17.08 o 2 10 0 930.25 932.72 23.50 o 3 10 0 5655.67 5526.97 119.40 o 4 10 0 2597.66 2710.83 66.60 o 5 10 0 2752.00 2692.86 72.52 o 6 10 0 813.20 952.86 107.44 o 1 11 0 3443.93 3425.52 51.81 o 2 11 0 6058.74 6037.03 129.06 o 3 11 0 516.87 545.06 22.74 o 4 11 0 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40.38 o 0 20 0 482.03 413.83 61.19 o 1 20 0 896.88 1057.97 57.73 o 1 0 1 5780.44 5545.13 214.34 o 2 0 1 4055.16 3298.55 90.85 o 3 0 1 1243.24 1278.50 24.87 o 4 0 1 1420.48 1489.31 33.62 o 5 0 1 38.48 30.31 7.11 o 6 0 1 1673.77 1703.74 51.13 o -6 1 1 454.27 479.26 25.50 o -5 1 1 927.82 923.93 25.83 o -4 1 1 1481.88 1510.36 31.63 o -3 1 1 1109.03 1065.87 24.77 o -2 1 1 1681.60 1632.79 29.65 o -1 1 1 4355.20 4090.84 143.80 o 1 1 1 4156.94 4172.31 114.18 o 2 1 1 1334.24 1302.83 25.16 o 3 1 1 1197.35 1153.08 23.66 o 4 1 1 1313.44 1334.75 30.12 o 5 1 1 765.58 745.80 23.98 o 6 1 1 419.50 442.01 30.02 o -6 2 1 564.62 573.91 29.07 o -5 2 1 782.41 823.29 26.61 o -4 2 1 2275.00 2277.51 42.79 o -3 2 1 1722.34 1820.89 35.57 o -2 2 1 387.23 418.44 12.22 o -1 2 1 12754.13 13039.81 375.49 o 0 2 1 18105.38 17188.18 617.82 o 1 2 1 12382.01 12623.12 285.01 o 2 2 1 583.43 596.77 21.66 o 3 2 1 1649.77 1750.71 32.94 o 4 2 1 2278.59 2238.08 42.52 o 5 2 1 759.15 761.02 27.20 o 6 2 1 660.41 612.79 30.38 o -6 3 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541.04 468.53 14.94 o -1 5 1 13532.43 13962.69 362.82 o 0 5 1 495.67 423.05 9.23 o 1 5 1 12782.97 13179.41 497.33 o 2 5 1 456.33 387.77 12.88 o 3 5 1 2495.46 2559.12 60.68 o 4 5 1 237.88 242.55 13.60 o 5 5 1 629.04 633.91 21.31 o 6 5 1 1074.87 1089.82 35.33 o 7 5 1 100.56 81.28 26.16 o -6 6 1 672.13 707.76 35.10 o -5 6 1 374.57 336.14 18.65 o -4 6 1 3874.60 3894.69 75.92 o -3 6 1 2048.30 2059.92 51.37 o -2 6 1 9309.82 8931.98 380.75 o -1 6 1 7065.92 7414.17 251.27 o 0 6 1 327.23 361.16 9.35 o 1 6 1 7459.86 7761.55 356.70 o 2 6 1 9989.92 9688.48 385.23 o 3 6 1 2006.49 1959.14 46.06 o 4 6 1 3629.92 3607.53 68.38 o 5 6 1 284.90 262.11 12.63 o 6 6 1 701.20 684.62 33.08 o -6 7 1 855.75 836.89 43.69 o -5 7 1 870.15 866.89 31.98 o -4 7 1 3665.05 3624.12 75.55 o -3 7 1 2220.61 2217.95 50.57 o -2 7 1 2245.11 2223.51 57.13 o -1 7 1 3459.09 3226.23 62.78 o 0 7 1 1245.20 1643.22 31.08 o 1 7 1 3245.61 3015.15 56.88 o 2 7 1 2121.33 2100.28 50.70 o 3 7 1 2137.53 2173.26 52.53 o 4 7 1 4009.62 3897.32 70.93 o 5 7 1 954.86 910.72 30.87 o 6 7 1 705.97 717.49 41.37 o -6 8 1 71.99 51.59 15.10 o -5 8 1 1031.03 1020.55 34.33 o -4 8 1 16.59 17.63 6.99 o -3 8 1 4039.51 4002.30 82.59 o -2 8 1 2786.50 2850.81 62.55 o -1 8 1 1853.84 1744.12 29.04 o 0 8 1 345.87 393.82 10.60 o 1 8 1 1795.21 1684.21 29.28 o 2 8 1 3059.18 3145.99 54.78 o 3 8 1 3878.02 3893.76 81.79 o 4 8 1 8.71 19.29 5.18 o 5 8 1 1001.80 1002.69 32.80 o 6 8 1 90.13 104.54 13.19 o -6 9 1 691.53 670.68 43.12 o -5 9 1 110.35 106.19 11.88 o -4 9 1 295.63 292.44 17.76 o -3 9 1 409.38 386.86 18.40 o -2 9 1 6113.45 6184.95 131.44 o -1 9 1 1368.92 1457.33 26.39 o 0 9 1 1657.18 1466.95 26.48 o 1 9 1 1406.34 1497.29 27.31 o 2 9 1 6085.15 6213.32 132.58 o 3 9 1 400.77 401.42 17.43 o 4 9 1 353.79 349.87 14.36 o 5 9 1 94.77 84.50 10.02 o 6 9 1 682.12 698.32 100.43 o -6 10 1 712.81 678.23 106.04 o -5 10 1 143.03 160.00 14.68 o -4 10 1 980.03 944.33 33.76 o -3 10 1 7464.29 7495.07 156.15 o -2 10 1 5349.69 5235.73 116.89 o -1 10 1 402.46 374.14 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