#------------------------------------------------------------------------------ #$Date: 2018-08-15 05:11:51 +0300 (Wed, 15 Aug 2018) $ #$Revision: 209707 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242581.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_2242581 _cell_angle_alpha 90.000 _cell_angle_beta 106.558 _cell_angle_gamma 90.000 _cell_length_a 8.3262 _cell_length_b 14.8369 _cell_length_c 14.0764 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file dx2007Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.44 _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 6 0 0 507.82 606.42 64.48 o 8 0 0 1396.13 1588.28 208.32 o 10 0 0 3.76 51.53 55.05 o 2 1 0 430.11 457.72 47.62 o 3 1 0 82.56 72.46 18.31 o 4 1 0 370.56 396.18 66.06 o 5 1 0 34.26 36.32 7.14 o 6 1 0 8.95 -3.37 20.75 o 7 1 0 32.28 -6.41 24.58 o 8 1 0 136.15 93.68 31.37 o 9 1 0 5.91 27.95 10.71 o 10 1 0 0.06 31.70 38.70 o 1 2 0 2251.68 2148.33 57.06 o 2 2 0 7039.00 6894.16 95.23 o 3 2 0 1849.67 1695.87 54.34 o 4 2 0 1993.43 1837.45 106.31 o 5 2 0 3993.18 4133.99 103.64 o 6 2 0 216.72 246.79 25.49 o 7 2 0 28.69 18.84 31.21 o 8 2 0 93.08 48.71 43.18 o 9 2 0 48.45 64.71 30.76 o 10 2 0 19.40 25.58 28.03 o 1 3 0 683.27 671.82 27.81 o 2 3 0 5616.62 5814.52 69.77 o 3 3 0 128.47 109.00 14.15 o 4 3 0 84.69 84.54 13.42 o 5 3 0 1.82 9.84 7.55 o 6 3 0 4.72 0.53 11.75 o 7 3 0 18.36 -3.56 33.02 o 8 3 0 0.15 -13.43 30.83 o 9 3 0 33.93 36.80 25.49 o 10 3 0 10.43 32.97 36.43 o 0 4 0 16663.25 15228.29 315.04 o 1 4 0 104615.84 86320.20 2094.17 o 2 4 0 2167.04 2220.35 56.67 o 3 4 0 4973.03 5013.07 94.16 o 4 4 0 763.60 822.73 39.33 o 5 4 0 964.23 924.01 52.98 o 6 4 0 53.67 75.62 13.44 o 7 4 0 803.22 958.81 104.23 o 8 4 0 14.01 17.75 38.04 o 9 4 0 212.77 215.07 55.76 o 1 5 0 19.98 -3.03 14.13 o 2 5 0 1530.36 1348.48 53.83 o 3 5 0 286.36 251.06 17.71 o 4 5 0 14.93 5.35 25.87 o 5 5 0 333.07 336.87 25.70 o 6 5 0 54.39 18.36 66.95 o 7 5 0 175.26 196.98 47.15 o 8 5 0 16.43 3.46 52.89 o 9 5 0 1.31 -45.50 71.13 o 0 6 0 11405.23 11732.77 463.01 o 1 6 0 103.00 81.18 23.99 o 2 6 0 299.59 252.67 52.86 o 3 6 0 2025.07 1716.06 109.75 o 4 6 0 2417.67 2617.28 112.93 o 5 6 0 174.69 98.99 38.30 o 6 6 0 341.54 422.76 100.94 o 7 6 0 27.88 -12.64 40.78 o 8 6 0 158.80 180.44 29.61 o 9 6 0 61.86 15.37 55.06 o 1 7 0 781.40 785.82 135.02 o 2 7 0 1125.36 1122.47 194.56 o 3 7 0 2011.93 2108.49 97.64 o 4 7 0 2.31 -3.97 13.57 o 5 7 0 9.46 0.26 73.04 o 6 7 0 5.43 -45.01 75.70 o 7 7 0 0.44 19.35 40.14 o 8 7 0 0.73 2.51 122.28 o 9 7 0 34.20 -74.65 88.00 o 0 8 0 1649.03 1873.58 199.89 o 1 8 0 4727.95 5131.91 576.57 o 2 8 0 12642.36 11911.78 2865.43 o 3 8 0 1219.56 1212.58 406.73 o 4 8 0 470.90 535.88 60.23 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62.50 34.63 o -7 4 1 2.73 1.56 18.66 o -6 4 1 481.24 477.27 36.88 o -5 4 1 600.59 617.81 44.16 o -4 4 1 2036.73 1939.87 92.78 o -3 4 1 432.57 408.33 26.50 o -2 4 1 8109.29 8328.29 127.06 o -1 4 1 33479.66 38691.51 421.55 o 0 4 1 6531.92 6341.92 226.20 o 1 4 1 12250.52 11265.46 611.78 o 2 4 1 4065.51 4081.45 98.83 o 3 4 1 1086.09 1255.08 43.75 o 4 4 1 2556.90 2824.72 273.24 o 5 4 1 13.27 29.83 14.73 o 6 4 1 1810.64 1824.44 142.35 o 7 4 1 407.17 376.65 84.54 o 8 4 1 454.04 462.45 74.23 o 9 4 1 1.27 -44.42 65.42 o -9 5 1 0.50 -59.82 66.55 o -8 5 1 7.77 -51.02 51.02 o -7 5 1 206.96 109.66 21.63 o -6 5 1 302.33 346.17 39.75 o -5 5 1 230.46 199.73 25.33 o -4 5 1 2537.17 2358.09 75.78 o -3 5 1 85.61 108.51 13.71 o -2 5 1 3083.24 3281.04 104.97 o -1 5 1 28.94 50.84 23.27 o 0 5 1 20.55 24.06 11.26 o 1 5 1 1718.24 1786.39 70.68 o 2 5 1 27.10 62.55 16.76 o 3 5 1 116.56 121.04 18.09 o 4 5 1 3.51 2.57 10.37 o 5 5 1 75.87 90.50 25.23 o 6 5 1 1.32 36.36 25.28 o 7 5 1 52.01 55.61 23.01 o 8 5 1 119.49 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57.42 o 2 16 1 31.24 127.83 77.08 o 3 16 1 23.45 87.22 68.74 o 4 16 1 7.55 107.89 78.31 o 5 16 1 38.25 148.11 89.92 o -4 17 1 5.82 107.57 73.17 o -3 17 1 80.97 172.16 91.59 o -2 17 1 0.07 63.97 61.39 o -1 17 1 63.05 134.64 81.18 o 0 17 1 4.11 163.49 79.18 o 1 17 1 12.79 144.90 60.90 o 2 17 1 1.35 178.78 94.77 o 3 17 1 4.75 143.61 91.26 o -2 18 1 1.26 89.30 68.76 o -1 18 1 7.22 81.43 64.74 o 0 18 1 37.12 215.19 94.82 o 2 18 1 1.05 155.60 97.53 o 0 19 1 2.40 214.90 118.12 o -10 0 2 33.60 169.22 96.03 o -8 0 2 464.07 399.52 114.30 o -6 0 2 600.91 805.55 123.75 o -4 0 2 45.80 59.11 26.96 o -2 0 2 6998.84 6943.95 151.61 o 2 0 2 18607.46 14893.73 1834.36 o 4 0 2 315.62 360.07 46.61 o 8 0 2 29.53 45.38 13.34 o 10 0 2 1.24 -7.48 13.51 o -10 1 2 9.44 63.75 43.39 o -9 1 2 151.04 227.35 62.60 o -8 1 2 388.47 459.59 82.72 o -7 1 2 2634.65 2822.29 180.10 o -6 1 2 355.59 394.94 61.18 o -5 1 2 2725.29 2922.47 152.01 o -4 1 2 335.20 345.38 46.32 o -3 1 2 1207.08 1267.31 62.15 o -2 1 2 5974.63 6154.37 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