#------------------------------------------------------------------------------ #$Date: 2022-03-11 05:16:49 +0200 (Fri, 11 Mar 2022) $ #$Revision: 273641 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244053.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_2244053 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.6690 _cell_length_b 17.8029 _cell_length_c 23.1486 _exptl_crystal_F_000 954.10 _reflns_d_resolution_high 0.7882 _cod_data_source_file hb8008IIsup2.hkl _cod_data_source_block II _shelx_title ' ext_cat_pf_06264006_00_0003_lt_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.36 _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 12867.62 12226.77 349.90 o 4 0 0 270.41 268.30 30.25 o 1 1 0 12149.06 12279.47 122.16 o 2 1 0 1465.49 1574.34 44.31 o 3 1 0 77.19 56.25 12.87 o 4 1 0 24.37 23.42 19.19 o 5 1 0 219.01 209.35 18.27 o 0 2 0 10339.53 10475.10 121.74 o 1 2 0 12842.64 12682.70 141.34 o 2 2 0 14879.45 15045.51 176.40 o 3 2 0 57.71 90.51 13.43 o 4 2 0 289.07 313.08 26.42 o 5 2 0 78.16 54.02 17.65 o 1 3 0 211.49 212.79 16.29 o 2 3 0 204.38 192.95 17.86 o 3 3 0 664.01 689.77 23.09 o 4 3 0 90.97 86.33 15.95 o 5 3 0 1.95 42.16 21.76 o 0 4 0 1619.94 1664.82 35.70 o 1 4 0 5827.70 5949.92 80.92 o 2 4 0 4738.09 5204.13 83.05 o 3 4 0 849.29 771.35 24.30 o 4 4 0 1229.84 1143.18 37.75 o 5 4 0 67.83 66.82 18.59 o 1 5 0 50.26 43.32 14.15 o 2 5 0 1861.93 1778.83 47.69 o 3 5 0 3.72 15.62 11.48 o 4 5 0 22.29 20.44 15.49 o 5 5 0 330.79 369.71 33.53 o 0 6 0 22009.35 22205.51 385.11 o 1 6 0 27.82 25.33 14.18 o 2 6 0 6631.81 6774.71 92.89 o 3 6 0 2731.28 2719.23 44.54 o 4 6 0 305.72 298.73 23.61 o 5 6 0 1279.81 1324.42 47.00 o 1 7 0 3594.37 3745.52 60.22 o 2 7 0 187.15 246.32 19.62 o 3 7 0 1299.38 1307.14 38.88 o 4 7 0 67.66 74.55 20.84 o 5 7 0 168.30 127.66 24.16 o 0 8 0 6610.68 7042.72 138.11 o 1 8 0 550.40 555.11 23.06 o 2 8 0 441.46 426.12 18.63 o 3 8 0 1136.78 1007.87 37.24 o 4 8 0 14.85 30.86 21.41 o 5 8 0 141.75 147.96 19.42 o 1 9 0 430.94 438.74 35.30 o 2 9 0 348.86 365.67 19.23 o 3 9 0 438.55 472.57 28.31 o 4 9 0 234.51 225.19 22.80 o 5 9 0 99.03 108.92 19.09 o 0 10 0 5148.40 5217.69 153.22 o 1 10 0 8584.76 8115.61 136.99 o 2 10 0 6.43 18.87 9.19 o 3 10 0 724.38 721.87 34.91 o 4 10 0 546.45 529.57 30.71 o 5 10 0 184.26 214.59 28.45 o 1 11 0 638.49 657.53 20.95 o 2 11 0 314.48 354.94 21.21 o 3 11 0 148.74 143.37 19.39 o 4 11 0 1.35 -2.51 16.93 o 5 11 0 119.39 98.75 15.17 o 0 12 0 1813.00 1780.16 42.89 o 1 12 0 1169.94 1187.80 25.39 o 2 12 0 146.82 169.00 13.53 o 3 12 0 828.21 847.19 50.63 o 4 12 0 158.09 196.70 26.14 o 5 12 0 9.92 -7.77 20.78 o 1 13 0 443.34 519.22 24.19 o 2 13 0 84.00 81.55 12.44 o 3 13 0 113.81 139.33 19.63 o 4 13 0 56.53 105.60 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15.62 o 5 0 1 227.48 253.03 23.42 o -5 1 1 188.43 156.68 25.33 o -4 1 1 533.95 502.73 28.23 o -3 1 1 39.90 15.63 11.87 o -2 1 1 123.89 134.50 22.99 o -1 1 1 5498.14 5493.41 55.82 o 0 1 1 532.31 524.40 9.89 o 1 1 1 5313.13 5374.80 69.43 o 2 1 1 142.09 165.33 22.70 o 3 1 1 40.74 49.73 14.40 o 4 1 1 453.74 446.60 26.66 o 5 1 1 205.31 214.37 20.85 o -5 2 1 213.95 237.19 23.84 o -4 2 1 797.33 777.55 31.08 o -3 2 1 1002.37 1026.10 28.01 o -2 2 1 1353.43 1399.98 44.55 o -1 2 1 3804.09 3799.37 42.63 o 0 2 1 1137.15 977.23 15.82 o 1 2 1 4076.63 3977.01 46.87 o 2 2 1 1333.26 1380.62 33.97 o 3 2 1 1144.83 1197.98 31.10 o 4 2 1 804.03 794.04 31.62 o 5 2 1 211.27 194.04 21.21 o -5 3 1 49.69 24.89 18.25 o -4 3 1 35.07 39.35 14.47 o -3 3 1 518.93 488.09 23.81 o -2 3 1 348.52 344.03 20.94 o -1 3 1 5361.34 5345.34 65.32 o 0 3 1 9.04 30.40 7.38 o 1 3 1 5217.37 5333.98 61.10 o 2 3 1 463.64 502.14 25.32 o 3 3 1 522.07 478.22 19.77 o 4 3 1 28.69 46.85 25.40 o 5 3 1 39.32 50.28 19.45 o -5 4 1 210.21 272.25 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190.71 194.57 21.81 o -2 7 1 1397.93 1360.42 29.78 o -1 7 1 265.08 257.20 20.25 o 0 7 1 339.37 347.42 18.49 o 1 7 1 183.58 184.20 14.02 o 2 7 1 1454.04 1416.95 33.54 o 3 7 1 161.55 148.87 18.53 o 4 7 1 156.76 143.67 21.62 o 5 7 1 138.63 136.32 22.39 o -5 8 1 363.16 416.36 34.24 o -4 8 1 15.13 23.19 19.78 o -3 8 1 42.24 44.35 16.65 o -2 8 1 665.57 696.08 24.37 o -1 8 1 960.02 981.86 36.20 o 0 8 1 237.63 237.07 16.20 o 1 8 1 804.19 763.77 22.66 o 2 8 1 575.55 603.01 20.30 o 3 8 1 53.19 29.06 15.28 o 4 8 1 6.36 6.54 19.49 o 5 8 1 329.11 341.04 23.23 o -5 9 1 23.68 29.25 16.66 o -4 9 1 932.27 845.14 35.98 o -3 9 1 154.55 171.88 20.68 o -2 9 1 505.36 546.95 24.25 o -1 9 1 2378.38 2333.71 55.20 o 0 9 1 2744.68 2838.05 48.48 o 1 9 1 2114.13 2121.99 50.49 o 2 9 1 524.86 550.91 20.28 o 3 9 1 131.41 134.26 20.55 o 4 9 1 884.30 836.18 48.48 o 5 9 1 23.67 27.29 14.33 o -5 10 1 284.11 232.87 21.51 o -4 10 1 80.32 84.67 20.03 o -3 10 1 470.44 478.21 29.71 o -2 10 1 1407.99 1333.32 27.28 o -1 10 1 51.85 46.27 11.37 o 0 10 1 1880.93 1782.15 47.12 o 1 10 1 42.15 50.86 12.16 o 2 10 1 1435.64 1414.47 27.06 o 3 10 1 483.94 543.19 32.25 o 4 10 1 78.26 92.64 20.49 o 5 10 1 270.43 240.41 19.87 o -5 11 1 71.89 80.05 13.96 o -4 11 1 257.00 266.48 23.89 o -3 11 1 145.86 162.63 20.31 o -2 11 1 702.77 691.84 21.04 o -1 11 1 107.66 111.35 12.73 o 0 11 1 247.66 278.07 16.82 o 1 11 1 110.94 144.08 13.29 o 2 11 1 674.31 677.93 20.50 o 3 11 1 139.86 127.78 18.42 o 4 11 1 244.37 274.68 24.97 o 5 11 1 73.64 38.91 17.15 o -5 12 1 172.03 137.26 37.69 o -4 12 1 183.02 199.10 20.44 o -3 12 1 29.88 8.71 25.12 o -2 12 1 290.58 268.47 16.62 o -1 12 1 181.59 181.63 13.32 o 0 12 1 3529.28 3286.48 45.12 o 1 12 1 251.40 281.74 15.66 o 2 12 1 253.54 220.68 14.37 o 3 12 1 21.81 54.30 25.76 o 4 12 1 190.75 210.73 24.68 o 5 12 1 163.99 124.02 26.04 o -4 13 1 156.23 191.18 22.00 o -3 13 1 107.21 93.50 17.97 o -2 13 1 26.30 16.64 11.06 o -1 13 1 1223.33 1165.76 30.93 o 0 13 1 169.89 195.29 14.88 o 1 13 1 1154.25 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27.71 o -5 4 2 90.75 105.79 25.14 o -4 4 2 166.90 171.72 21.02 o -3 4 2 121.13 130.76 14.51 o -2 4 2 721.60 771.88 38.06 o -1 4 2 864.04 827.03 20.55 o 0 4 2 893.79 967.42 21.84 o 1 4 2 786.78 767.71 21.78 o 2 4 2 708.66 717.92 29.72 o 3 4 2 137.39 145.83 13.21 o 4 4 2 179.66 150.49 16.71 o 5 4 2 69.99 40.54 20.78 o -5 5 2 44.65 64.91 19.22 o -4 5 2 130.75 155.18 21.83 o -3 5 2 512.40 525.47 24.19 o -2 5 2 3110.47 3172.18 84.59 o -1 5 2 12734.07 12458.86 124.65 o 0 5 2 7156.30 7901.73 80.26 o 1 5 2 13270.61 13054.40 119.40 o 2 5 2 3342.85 3307.93 67.69 o 3 5 2 527.71 522.13 19.61 o 4 5 2 127.41 130.40 17.24 o 5 5 2 47.62 32.89 20.83 o -5 6 2 132.17 123.52 25.02 o -4 6 2 279.97 278.69 31.99 o -3 6 2 282.21 317.36 19.09 o -2 6 2 897.49 833.90 28.41 o -1 6 2 204.72 236.55 20.62 o 0 6 2 1006.95 1042.54 23.85 o 1 6 2 157.45 174.32 17.01 o 2 6 2 839.96 763.85 36.25 o 3 6 2 319.35 364.40 20.19 o 4 6 2 303.79 294.03 23.88 o 5 6 2 108.40 101.84 20.78 o -5 7 2 487.58 505.50 31.06 o -4 7 2 17.01 21.20 16.67 o -3 7 2 3907.97 3860.66 114.68 o -2 7 2 3391.26 3327.20 51.89 o -1 7 2 7988.64 8487.18 109.18 o 0 7 2 1849.24 1788.24 32.35 o 1 7 2 8190.58 8579.51 107.45 o 2 7 2 3241.06 3157.88 54.23 o 3 7 2 4127.59 4053.86 71.15 o 4 7 2 16.27 37.05 18.52 o 5 7 2 463.49 536.81 33.87 o -5 8 2 466.34 532.57 25.88 o -4 8 2 529.04 476.40 36.43 o -3 8 2 72.24 40.92 16.78 o -2 8 2 712.30 704.67 27.33 o -1 8 2 144.54 134.54 21.25 o 0 8 2 1467.27 1376.82 28.62 o 1 8 2 106.75 88.34 15.83 o 2 8 2 706.99 704.29 24.34 o 3 8 2 101.06 79.90 16.21 o 4 8 2 562.01 492.96 55.54 o 5 8 2 477.12 515.48 28.04 o -5 9 2 62.70 60.04 17.74 o -4 9 2 1262.47 1237.16 44.63 o -3 9 2 21.88 55.88 17.66 o -2 9 2 2731.11 2563.89 37.90 o -1 9 2 2500.71 2504.87 54.59 o 0 9 2 2848.12 2769.59 53.64 o 1 9 2 2417.43 2433.55 53.06 o 2 9 2 2872.26 2680.35 40.57 o 3 9 2 32.62 56.59 16.63 o 4 9 2 1354.95 1301.38 54.15 o 5 9 2 82.30 96.42 15.51 o -5 10 2 121.56 105.21 17.68 o -4 10 2 56.09 41.29 19.04 o -3 10 2 821.95 814.68 35.50 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