#------------------------------------------------------------------------------ #$Date: 2023-11-08 04:59:25 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287485 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312336.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_2312336 _cell_angle_alpha 90.000 _cell_angle_beta 90.047 _cell_angle_gamma 90.000 _cell_length_a 12.7660 _cell_length_b 14.9470 _cell_length_c 5.9706 _exptl_crystal_F_000 1133.30 _reflns_d_resolution_high 0.6041 _cod_data_source_file yv5013436Ksup3.hkl _cod_data_source_block 436K _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 518.90 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 7.33 25.08 11.60 o 4 0 0 181220.28 210697.47 404.84 o 6 0 0 105501.05 133720.53 404.84 o 8 0 0 92423.87 106760.23 2340.84 o 10 0 0 6919.93 7613.46 70.10 o 12 0 0 65020.13 71925.72 1185.18 o 14 0 0 6976.17 7717.46 469.63 o 16 0 0 27597.22 34415.40 425.34 o 18 0 0 161.75 96.82 132.35 o 20 0 0 28422.10 35641.21 807.79 o 3 1 0 4412.35 5205.65 72.69 o 5 1 0 943.26 1051.52 28.31 o 7 1 0 30952.77 36941.39 526.76 o 9 1 0 28.49 60.52 25.18 o 11 1 0 11.70 9.06 22.76 o 13 1 0 8670.37 9347.46 175.10 o 15 1 0 10.90 1.42 41.61 o 17 1 0 264.12 316.81 83.64 o 19 1 0 800.38 868.33 114.38 o 21 1 0 116.85 192.21 182.79 o 0 2 0 269261.31 269686.16 401.60 o 4 2 0 192630.28 222483.55 4877.63 o 6 2 0 8816.19 10632.87 286.59 o 8 2 0 89853.29 106371.19 1624.65 o 10 2 0 3285.70 3748.76 61.49 o 12 2 0 57379.49 64427.59 595.24 o 14 2 0 566.52 577.58 43.46 o 16 2 0 25152.13 29280.00 345.32 o 18 2 0 855.75 929.82 109.06 o 20 2 0 14326.12 17854.74 300.53 o 1 3 0 12648.48 14867.32 168.98 o 3 3 0 86261.48 104117.23 1525.50 o 5 3 0 2594.91 2959.56 70.66 o 7 3 0 26312.80 31353.68 1697.30 o 9 3 0 7765.84 8751.56 385.68 o 11 3 0 6186.92 6713.58 84.23 o 13 3 0 10418.29 11322.30 264.33 o 15 3 0 598.99 641.64 83.02 o 17 3 0 5283.69 5993.19 145.24 o 19 3 0 2294.76 2850.06 239.77 o 0 4 0 81554.95 101688.33 348.47 o 2 4 0 1742.90 1743.57 83.88 o 4 4 0 23715.38 24920.85 97.16 o 6 4 0 1.97 41.25 29.05 o 8 4 0 93875.90 104662.95 2952.68 o 10 4 0 20880.69 22603.17 234.89 o 12 4 0 48571.63 50741.48 610.34 o 14 4 0 16.17 9.93 50.85 o 16 4 0 6175.41 7317.22 344.92 o 18 4 0 168.73 181.02 96.40 o 20 4 0 7836.09 9334.23 337.95 o 1 5 0 68089.63 71898.48 5432.02 o 3 5 0 5547.86 7937.10 503.55 o 5 5 0 44056.76 45709.95 576.89 o 7 5 0 30307.01 32466.59 1031.40 o 9 5 0 4030.27 4435.54 167.66 o 11 5 0 9594.48 9766.85 82.12 o 13 5 0 11500.78 12055.52 402.48 o 15 5 0 7129.76 6974.61 470.92 o 17 5 0 1235.57 1295.64 98.48 o 19 5 0 5714.64 6006.07 327.97 o 0 6 0 7210.33 7604.83 129.46 o 2 6 0 7655.12 8384.82 108.51 o 4 6 0 38291.18 39157.16 745.99 o 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45048.38 41280.99 612.80 o 9 9 0 6681.94 6074.96 83.16 o 11 9 0 5623.07 5312.35 173.25 o 13 9 0 19315.85 17909.93 144.12 o 15 9 0 3310.80 3260.70 111.28 o 17 9 0 2586.48 2490.83 139.20 o 19 9 0 5744.90 5368.33 187.98 o 0 10 0 2926.94 3267.57 138.09 o 2 10 0 55089.66 55658.55 1101.32 o 4 10 0 2002.87 1876.95 71.68 o 6 10 0 58939.13 52736.64 438.06 o 8 10 0 774.00 634.35 44.25 o 10 10 0 10885.74 9968.48 230.31 o 12 10 0 845.83 740.84 60.17 o 14 10 0 17696.17 16570.47 367.36 o 16 10 0 485.99 411.93 105.69 o 18 10 0 9527.71 8971.91 207.20 o 1 11 0 7812.87 6857.08 135.39 o 3 11 0 34698.41 31528.66 171.00 o 5 11 0 2375.60 2158.61 124.27 o 7 11 0 14504.49 13416.78 378.99 o 9 11 0 5766.72 5336.17 107.66 o 11 11 0 4278.88 3817.26 127.42 o 13 11 0 6680.31 6058.44 124.95 o 15 11 0 698.56 775.04 105.46 o 17 11 0 3721.48 3480.95 151.59 o 0 12 0 14395.09 14440.90 272.24 o 2 12 0 38408.48 36364.04 520.76 o 4 12 0 4982.33 4509.64 58.49 o 6 12 0 56700.78 50449.85 230.37 o 8 12 0 4.25 -2.90 41.68 o 10 12 0 44101.21 41391.75 515.47 o 12 12 0 360.14 405.33 113.35 o 14 12 0 16097.42 15457.26 299.11 o 16 12 0 849.95 666.54 120.12 o 18 12 0 8379.87 8434.79 206.23 o 1 13 0 2842.17 3291.07 293.75 o 3 13 0 152.77 153.65 33.28 o 5 13 0 1874.66 1823.50 135.46 o 7 13 0 1792.55 1716.42 63.35 o 9 13 0 76.21 83.66 46.86 o 11 13 0 489.42 380.83 134.59 o 13 13 0 481.75 627.11 102.97 o 15 13 0 569.72 641.11 158.86 o 17 13 0 20.44 105.25 124.18 o 0 14 0 13758.53 12874.92 427.61 o 2 14 0 25370.06 23827.54 468.19 o 4 14 0 243.21 199.80 41.65 o 6 14 0 46317.62 41746.31 473.14 o 8 14 0 534.58 477.52 47.57 o 10 14 0 17376.23 15972.56 292.40 o 12 14 0 714.01 654.36 105.38 o 14 14 0 17247.25 17172.91 328.24 o 16 14 0 13.82 4.66 114.65 o 1 15 0 599.91 740.96 135.67 o 3 15 0 1054.60 1087.11 62.36 o 5 15 0 246.09 254.65 60.00 o 7 15 0 4366.81 3912.98 100.28 o 9 15 0 1.55 -24.27 129.73 o 11 15 0 28.62 13.65 81.43 o 13 15 0 2405.65 2012.33 176.93 o 15 15 0 81.11 166.95 154.01 o 0 16 0 1179.46 1359.08 205.79 o 2 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0 2386.91 2674.61 229.80 o 8 20 0 1720.26 1694.39 135.74 o 10 20 0 3635.15 3887.11 217.12 o 12 20 0 878.54 889.24 194.73 o 1 21 0 3234.41 3837.02 160.56 o 3 21 0 3418.94 4033.44 182.21 o 7 21 0 2331.97 1958.23 1266.84 o 9 21 0 2551.34 2918.84 213.07 o 0 22 0 707.62 558.31 188.53 o 2 22 0 60.78 137.28 174.23 o 4 22 0 1912.23 -8.90 168.03 o 6 22 0 616.27 649.57 510.16 o 8 22 0 2140.73 1544.20 1027.61 o 1 23 0 2216.42 2716.28 231.95 o 5 23 0 936.42 777.09 565.45 o 7 23 0 3401.58 2968.21 1832.03 o 0 24 0 5116.65 6612.56 282.93 o 2 24 0 40.19 -23.20 186.10 o 4 24 0 2165.48 -2.97 191.23 o -19 0 1 3557.31 3653.68 296.01 o -17 0 1 2645.80 2637.41 338.76 o -15 0 1 7295.90 7841.09 321.90 o -13 0 1 9783.71 9805.77 104.28 o -11 0 1 29465.64 33578.25 180.70 o -9 0 1 28204.80 31528.54 476.64 o -7 0 1 30257.49 32030.63 850.14 o -5 0 1 9698.98 11217.37 120.56 o -3 0 1 19806.42 20258.69 127.57 o -1 0 1 27993.29 26506.33 99.25 o 1 0 1 25730.61 32014.95 148.61 o 3 0 1 21663.32 25625.18 100.33 o 5 0 1 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