#------------------------------------------------------------------------------ #$Date: 2020-08-20 07:58:17 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255477 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243548.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_2243548 _cell_angle_alpha 90.000 _cell_angle_beta 101.162 _cell_angle_gamma 90.000 _cell_length_a 7.6402 _cell_length_b 13.7578 _cell_length_c 16.7691 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file ex2036Isup2.hkl _cod_data_source_block I _shelx_title ' m19250 : space group P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.78 _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 2 0 0 507.40 549.62 9.37 o 4 0 0 15358.56 15277.17 164.64 o 6 0 0 8213.81 8091.61 94.93 o 8 0 0 521.72 527.90 33.77 o 1 1 0 2637.33 2364.54 20.62 o 2 1 0 2846.68 2884.03 23.61 o 3 1 0 58.71 125.01 4.49 o 4 1 0 1.54 7.80 4.99 o 5 1 0 1386.05 1421.87 18.44 o 6 1 0 1137.32 1134.29 18.10 o 7 1 0 377.13 390.05 13.44 o 8 1 0 0.03 -13.12 13.12 o 9 1 0 56.96 49.32 32.41 o 0 2 0 2166.30 2084.96 23.30 o 1 2 0 16084.26 16097.40 206.65 o 2 2 0 19929.37 19962.61 194.05 o 3 2 0 19160.71 18644.97 145.87 o 4 2 0 1765.79 1737.63 19.59 o 5 2 0 224.65 257.42 9.04 o 6 2 0 33.98 44.92 8.17 o 7 2 0 5051.46 5032.31 56.75 o 8 2 0 257.11 234.23 13.95 o 9 2 0 601.96 606.60 26.24 o 1 3 0 19840.61 19229.65 186.62 o 2 3 0 35900.30 36176.95 653.20 o 3 3 0 295.15 262.00 7.34 o 4 3 0 4503.04 4422.13 39.97 o 5 3 0 2884.77 2957.31 31.96 o 6 3 0 2829.30 2850.14 33.81 o 7 3 0 5.14 21.13 11.42 o 8 3 0 3323.52 3353.28 51.07 o 9 3 0 51.03 56.43 17.66 o 0 4 0 122.48 121.42 5.20 o 1 4 0 629.48 682.40 8.88 o 2 4 0 11591.07 12011.35 96.07 o 3 4 0 271.83 334.29 8.86 o 4 4 0 1933.51 1981.17 21.47 o 5 4 0 857.82 874.00 16.20 o 6 4 0 634.79 666.97 16.48 o 7 4 0 175.80 195.71 12.00 o 8 4 0 407.05 393.32 15.32 o 9 4 0 797.90 818.26 38.87 o 1 5 0 23069.94 23001.45 158.79 o 2 5 0 53.44 51.14 4.70 o 3 5 0 9365.38 9858.00 81.46 o 4 5 0 234.42 247.60 8.71 o 5 5 0 14634.47 14456.42 113.52 o 6 5 0 687.03 673.24 18.03 o 7 5 0 415.83 438.27 15.37 o 8 5 0 255.15 245.63 15.87 o 9 5 0 3633.46 3416.84 93.61 o 0 6 0 606.78 757.08 15.52 o 1 6 0 2223.35 2270.68 20.51 o 2 6 0 5107.10 5334.00 44.80 o 3 6 0 2453.05 2344.14 27.35 o 4 6 0 1441.90 1496.11 22.01 o 5 6 0 970.09 991.78 16.95 o 6 6 0 1497.75 1475.54 24.09 o 7 6 0 849.04 888.83 22.58 o 8 6 0 8.09 16.92 13.70 o 9 6 0 8.65 -15.09 26.88 o 1 7 0 1781.12 2001.56 20.34 o 2 7 0 12663.98 12665.62 91.94 o 3 7 0 733.20 676.29 13.97 o 4 7 0 81.18 97.71 9.21 o 5 7 0 34.84 14.19 9.16 o 6 7 0 1730.91 1727.05 25.40 o 7 7 0 235.98 256.41 14.49 o 8 7 0 1741.87 1714.99 35.37 o 0 8 0 383.90 306.79 13.08 o 1 8 0 7654.25 7486.16 59.38 o 2 8 0 750.46 774.88 13.19 o 3 8 0 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3655.34 28.74 o 2 2 1 24124.72 24564.00 237.52 o 3 2 1 1507.71 1628.45 16.61 o 4 2 1 18201.95 18265.93 159.07 o 5 2 1 1724.74 1801.55 23.64 o 6 2 1 606.30 668.37 16.46 o 7 2 1 12.22 15.46 10.56 o 8 2 1 2744.52 2770.21 42.11 o 9 2 1 1974.57 1908.58 35.99 o -9 3 1 491.02 457.55 21.71 o -8 3 1 4109.58 4069.79 85.45 o -7 3 1 3744.51 3811.76 46.77 o -6 3 1 84.94 97.38 9.52 o -5 3 1 9004.49 8898.20 75.72 o -4 3 1 32.99 47.73 6.09 o -3 3 1 2622.61 2546.12 25.00 o -2 3 1 2072.82 2020.07 20.60 o -1 3 1 25696.39 24958.57 450.84 o 0 3 1 335.19 360.77 5.53 o 1 3 1 6966.14 6870.09 50.73 o 2 3 1 14195.57 14248.62 112.00 o 3 3 1 9231.38 9070.68 73.59 o 4 3 1 5937.45 6242.20 55.82 o 5 3 1 5025.27 5007.44 52.99 o 6 3 1 2420.02 2463.72 29.58 o 7 3 1 1590.94 1652.72 51.39 o 8 3 1 792.07 786.68 23.22 o 9 3 1 3579.68 3701.02 76.28 o -9 4 1 853.05 848.63 38.76 o -8 4 1 754.65 743.15 32.41 o -7 4 1 232.60 223.76 12.77 o -6 4 1 142.05 170.81 10.93 o -5 4 1 6.26 7.09 7.25 o -4 4 1 29.10 27.41 5.98 o -3 4 1 279.57 225.16 7.51 o -2 4 1 60.72 117.71 5.03 o -1 4 1 466.18 451.87 7.13 o 0 4 1 890.80 882.54 9.15 o 1 4 1 5922.13 6129.86 46.39 o 2 4 1 1707.67 1732.16 17.51 o 3 4 1 49.76 46.46 5.28 o 4 4 1 1164.83 1249.06 18.33 o 5 4 1 2.13 9.32 6.59 o 6 4 1 2215.60 2142.73 27.73 o 7 4 1 2025.36 2043.35 30.33 o 8 4 1 88.87 88.87 16.69 o 9 4 1 11.48 3.69 27.71 o -9 5 1 20.96 12.23 43.27 o -8 5 1 3842.06 3973.55 70.37 o -7 5 1 310.84 308.36 17.22 o -6 5 1 845.06 834.53 19.32 o -5 5 1 419.87 435.54 12.15 o -4 5 1 32859.57 32697.56 244.78 o -3 5 1 567.22 611.65 13.64 o -2 5 1 4981.53 4750.32 41.83 o -1 5 1 1987.99 2102.04 19.98 o 0 5 1 24149.49 23951.67 159.30 o 1 5 1 100.78 124.88 4.60 o 2 5 1 16822.63 16049.65 112.64 o 3 5 1 6109.26 6374.65 52.46 o 4 5 1 219.56 279.72 8.94 o 5 5 1 1357.72 1371.75 18.61 o 6 5 1 9072.47 9092.59 77.91 o 7 5 1 20.87 12.00 10.39 o 8 5 1 364.74 377.61 17.64 o 9 5 1 111.01 133.43 27.47 o -9 6 1 535.79 517.25 37.18 o -8 6 1 67.53 53.47 18.61 o -7 6 1 6.69 22.18 13.56 o -6 6 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