#------------------------------------------------------------------------------ #$Date: 2017-03-24 08:45:53 +0200 (Fri, 24 Mar 2017) $ #$Revision: 194472 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020748.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_2020748 _cell_angle_alpha 90.000 _cell_angle_beta 106.756 _cell_angle_gamma 90.000 _cell_length_a 15.0080 _cell_length_b 11.7981 _cell_length_c 9.0384 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7481 _cod_data_source_file sk36531sup2.hkl _cod_data_source_block 1 _shelx_title ' xsc1336_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.05 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 48577.82 44764.59 1041.23 o 3 0 0 93.81 110.59 9.04 o 4 0 0 821.44 897.09 22.07 o 5 0 0 11.85 8.63 6.95 o 6 0 0 1.51 -0.74 6.79 o 7 0 0 15752.62 15962.84 212.15 o 8 0 0 3568.03 3513.55 65.28 o 9 0 0 16236.07 15579.12 214.27 o 10 0 0 239.74 294.09 24.01 o 11 0 0 3485.21 3358.97 76.56 o 12 0 0 148.32 177.62 31.57 o 13 0 0 119.33 139.33 31.26 o 14 0 0 273.25 317.24 53.32 o 15 0 0 95.38 85.22 39.73 o 16 0 0 57.52 8.27 37.96 o 17 0 0 9.83 14.03 45.49 o 18 0 0 87.34 140.60 55.83 o 19 0 0 3.86 -23.78 79.01 o 1 1 0 22.37 24.66 5.19 o 2 1 0 39.73 26.65 3.98 o 3 1 0 470.52 355.04 13.69 o 4 1 0 3871.22 3279.47 45.18 o 5 1 0 1562.80 1586.00 23.41 o 6 1 0 3282.43 2752.70 35.59 o 7 1 0 82.62 51.85 7.81 o 8 1 0 837.30 839.27 30.65 o 9 1 0 295.13 316.40 21.69 o 10 1 0 6.49 10.55 8.63 o 11 1 0 14.52 14.92 9.73 o 12 1 0 7.62 3.30 15.50 o 13 1 0 662.71 784.92 42.95 o 14 1 0 1.78 -19.04 19.04 o 15 1 0 217.63 240.62 38.17 o 16 1 0 12.93 -16.61 26.79 o 17 1 0 30.04 48.19 33.07 o 18 1 0 7.41 3.90 58.56 o 19 1 0 13.30 35.00 92.75 o 0 2 0 1700.79 2218.66 215.04 o 1 2 0 531.40 590.31 15.73 o 2 2 0 12.52 10.44 5.39 o 3 2 0 39.53 48.58 10.13 o 4 2 0 248.00 238.82 11.08 o 5 2 0 92.79 39.25 7.35 o 6 2 0 58.88 118.10 14.44 o 7 2 0 410.13 366.89 16.50 o 8 2 0 26.56 17.61 6.87 o 9 2 0 333.89 325.61 15.77 o 10 2 0 200.58 178.69 13.92 o 11 2 0 83.03 78.37 21.34 o 12 2 0 1.07 -4.97 13.27 o 13 2 0 73.88 102.33 23.26 o 14 2 0 125.87 167.13 27.45 o 15 2 0 122.27 140.81 27.76 o 16 2 0 156.52 208.09 38.63 o 17 2 0 3.64 21.42 45.78 o 18 2 0 11.44 52.73 52.87 o 1 3 0 24022.76 23239.03 742.75 o 2 3 0 262.42 351.58 15.43 o 3 3 0 112.82 178.06 11.94 o 4 3 0 4989.83 4611.07 64.43 o 5 3 0 185.57 194.65 14.75 o 6 3 0 159.42 207.28 14.94 o 7 3 0 2063.79 1909.58 34.05 o 8 3 0 5776.76 5776.60 86.39 o 9 3 0 440.32 425.11 35.10 o 10 3 0 2106.66 2282.79 43.62 o 11 3 0 10.72 -4.93 12.31 o 12 3 0 686.25 743.50 32.63 o 13 3 0 0.88 -17.82 17.82 o 14 3 0 33.66 36.28 22.61 o 15 3 0 1.68 9.86 29.91 o 16 3 0 212.06 254.12 58.63 o 17 3 0 50.68 44.60 50.51 o 18 3 0 25.13 -3.69 51.40 o 0 4 0 1041.50 1088.86 35.82 o 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15574.25 12661.25 216.17 o 1 6 0 459.41 552.70 17.49 o 2 6 0 6699.88 5929.03 96.44 o 3 6 0 189.48 252.06 17.70 o 4 6 0 1212.79 1186.67 31.28 o 5 6 0 141.27 175.82 16.13 o 6 6 0 58.22 35.53 11.27 o 7 6 0 1042.64 837.53 30.31 o 8 6 0 189.47 202.45 20.22 o 9 6 0 2246.25 2402.39 55.07 o 10 6 0 205.31 243.53 28.80 o 11 6 0 1883.36 2165.06 84.19 o 12 6 0 241.08 247.20 31.07 o 13 6 0 423.90 470.33 40.36 o 14 6 0 12.12 8.58 27.76 o 15 6 0 34.40 28.31 32.17 o 16 6 0 33.61 68.93 41.87 o 17 6 0 13.06 -10.65 38.30 o 1 7 0 1124.16 1036.22 33.57 o 2 7 0 4432.32 3487.62 59.02 o 3 7 0 371.80 433.24 22.34 o 4 7 0 1075.80 848.47 27.85 o 5 7 0 1280.38 1079.32 32.89 o 6 7 0 258.29 290.38 22.15 o 7 7 0 1364.43 1347.00 39.80 o 8 7 0 33.06 4.84 16.99 o 9 7 0 43.38 93.92 18.10 o 10 7 0 171.30 143.99 25.70 o 11 7 0 48.11 -4.59 25.17 o 12 7 0 1.96 14.67 24.31 o 13 7 0 52.45 64.63 23.92 o 14 7 0 0.25 -3.83 28.26 o 15 7 0 55.20 81.42 34.58 o 16 7 0 12.51 39.88 36.83 o 17 7 0 4.48 108.10 41.10 o 0 8 0 1844.99 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21.74 o 5 10 0 274.45 323.75 30.65 o 6 10 0 723.49 755.28 38.86 o 7 10 0 25.08 25.85 15.77 o 8 10 0 242.52 299.86 29.80 o 9 10 0 0.08 -13.42 19.35 o 10 10 0 34.87 34.87 22.82 o 11 10 0 3.29 9.37 22.61 o 12 10 0 172.48 198.10 35.73 o 13 10 0 3.88 -6.37 26.21 o 14 10 0 57.00 45.78 33.89 o 1 11 0 611.24 729.54 51.12 o 2 11 0 552.77 606.04 44.74 o 3 11 0 31.99 33.62 19.97 o 4 11 0 852.80 785.40 43.07 o 5 11 0 239.34 244.34 32.14 o 6 11 0 323.40 369.81 38.77 o 7 11 0 142.85 153.77 23.54 o 8 11 0 198.64 168.15 25.77 o 9 11 0 13.19 -0.30 21.33 o 10 11 0 9.13 -22.17 22.17 o 11 11 0 123.89 104.70 32.89 o 12 11 0 13.21 -10.57 26.45 o 13 11 0 143.03 75.41 45.37 o 0 12 0 1056.48 1097.94 88.47 o 1 12 0 0.20 29.40 36.92 o 2 12 0 556.04 748.31 64.13 o 3 12 0 107.52 126.05 25.36 o 4 12 0 187.69 244.82 36.58 o 5 12 0 138.20 135.51 31.00 o 6 12 0 10.11 17.42 20.64 o 7 12 0 122.75 129.76 29.17 o 8 12 0 12.19 18.89 24.51 o 9 12 0 231.52 229.09 45.56 o 10 12 0 30.29 11.11 28.10 o 11 12 0 138.40 123.10 32.52 o 12 12 0 66.12 55.62 47.15 o 1 13 0 27.37 50.77 28.03 o 2 13 0 102.64 132.69 34.17 o 3 13 0 3.92 15.16 28.58 o 4 13 0 150.11 223.32 37.49 o 5 13 0 130.66 161.74 45.95 o 6 13 0 34.81 88.92 31.36 o 7 13 0 175.09 124.73 29.90 o 8 13 0 2.95 55.07 31.69 o 9 13 0 38.36 29.26 32.78 o 10 13 0 0.04 -13.12 37.74 o 0 14 0 96.10 267.91 63.80 o 1 14 0 101.26 92.82 34.45 o 2 14 0 5.84 41.10 28.66 o 3 14 0 333.10 343.27 125.61 o 4 14 0 108.55 124.83 37.86 o 5 14 0 157.07 153.94 41.72 o 6 14 0 171.04 199.76 38.65 o 7 14 0 43.77 18.39 29.27 o 8 14 0 61.72 32.12 37.68 o 1 15 0 146.25 139.95 42.39 o 2 15 0 41.28 41.42 29.59 o 3 15 0 89.10 75.22 35.68 o 4 15 0 1.89 27.96 33.28 o 5 15 0 8.20 1.03 34.67 o -19 1 1 52.58 63.47 39.25 o -18 1 1 6.80 85.61 37.79 o -17 1 1 36.51 26.34 34.49 o -16 1 1 1.42 31.65 29.94 o -15 1 1 0.58 15.61 21.98 o -14 1 1 150.08 129.09 24.27 o -13 1 1 313.31 368.46 42.32 o -12 1 1 510.37 605.84 54.83 o -11 1 1 1036.48 1038.93 37.22 o -10 1 1 680.51 780.36 21.23 o -9 1 1 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