#------------------------------------------------------------------------------ #$Date: 2019-11-23 07:44:51 +0200 (Sat, 23 Nov 2019) $ #$Revision: 232465 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021828.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_2021828 _cell_angle_alpha 90.000 _cell_angle_beta 106.338 _cell_angle_gamma 90.000 _cell_length_a 26.1590 _cell_length_b 6.4931 _cell_length_c 12.8070 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8217 _cod_data_source_file sk37403asup4.hkl _cod_data_source_block 3a _shelx_title ' ri29 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 3 1 -15 31.61 38.74 11.05 o -4 0 -14 123.89 125.57 11.82 o -2 0 -14 473.58 398.51 13.49 o 0 0 -14 28.94 48.93 10.99 o 2 0 -14 47.01 66.03 13.79 o -3 1 -14 17.65 10.91 7.66 o -1 1 -14 63.41 70.17 7.66 o 1 1 -14 72.55 82.43 8.49 o 3 1 -14 35.97 54.24 12.82 o -2 2 -14 81.44 80.63 7.94 o 0 2 -14 4.56 6.51 10.42 o 2 2 -14 40.49 49.93 12.79 o 4 2 -14 30.79 13.02 10.56 o 3 3 -14 64.60 81.28 14.10 o -7 1 -13 16.07 14.37 10.82 o -5 1 -13 136.11 129.70 8.44 o -3 1 -13 120.65 127.98 13.03 o -1 1 -13 32.36 35.40 7.31 o 1 1 -13 59.69 51.31 9.42 o 3 1 -13 66.75 65.75 10.42 o 5 1 -13 133.80 125.35 11.14 o -6 2 -13 62.02 65.87 10.91 o -4 2 -13 45.51 34.33 8.36 o -2 2 -13 95.71 78.15 7.52 o 0 2 -13 130.67 134.56 8.44 o 2 2 -13 57.42 74.91 10.85 o 4 2 -13 16.69 10.65 13.33 o -3 3 -13 2.86 14.35 8.52 o -1 3 -13 1.69 -4.94 10.05 o 1 3 -13 27.91 8.34 13.50 o 3 3 -13 22.53 9.59 10.73 o 5 3 -13 6.08 -5.28 11.50 o 2 4 -13 118.28 140.08 14.36 o 4 4 -13 30.15 20.98 10.96 o -12 0 -12 20.62 50.13 11.39 o -10 0 -12 20.57 19.44 10.73 o -8 0 -12 64.89 54.79 12.99 o -6 0 -12 193.70 150.47 11.65 o -4 0 -12 736.95 726.78 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4 -11 59.92 62.89 14.05 o -3 5 -11 54.88 62.46 12.88 o -1 5 -11 122.59 138.68 14.16 o 1 5 -11 28.27 37.42 13.70 o 3 5 -11 243.36 290.19 15.59 o -16 0 -10 82.26 83.07 8.16 o -14 0 -10 41.16 32.54 13.45 o -12 0 -10 83.60 94.19 11.53 o -10 0 -10 66.82 82.37 13.70 o -8 0 -10 2204.45 2000.37 19.83 o -6 0 -10 674.33 642.65 16.21 o -4 0 -10 3826.83 3200.29 23.64 o -2 0 -10 1036.34 1007.20 15.46 o 0 0 -10 77.58 100.73 10.85 o 2 0 -10 1865.60 1699.66 18.60 o 4 0 -10 0.33 38.25 13.30 o -17 1 -10 134.91 111.29 8.53 o -15 1 -10 348.10 362.67 8.39 o -13 1 -10 61.22 60.54 9.85 o -11 1 -10 84.39 86.80 8.78 o -9 1 -10 145.77 135.33 8.83 o -7 1 -10 436.95 389.30 9.97 o -5 1 -10 267.41 247.97 22.48 o -3 1 -10 53.81 61.04 8.49 o -1 1 -10 293.29 304.20 14.71 o 1 1 -10 107.21 109.23 9.72 o 3 1 -10 300.35 276.22 34.21 o 5 1 -10 2437.09 1852.85 19.52 o -16 2 -10 177.83 165.89 9.44 o -14 2 -10 467.54 438.64 12.30 o -12 2 -10 302.91 310.92 11.84 o -10 2 -10 95.94 112.96 9.62 o -8 2 -10 131.44 132.88 8.81 o -6 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837.02 10.09 o -13 1 -9 147.93 136.05 7.07 o -11 1 -9 9.86 14.38 7.12 o -9 1 -9 135.42 114.91 8.77 o -7 1 -9 57.16 70.62 8.01 o -5 1 -9 1294.68 1318.32 45.22 o -3 1 -9 845.25 829.66 49.56 o -1 1 -9 50.76 79.52 8.63 o 1 1 -9 368.53 401.55 9.91 o 3 1 -9 291.73 376.71 10.81 o 5 1 -9 704.53 800.06 15.05 o -18 2 -9 12.01 8.93 6.67 o -16 2 -9 139.21 147.06 7.04 o -14 2 -9 15.56 34.39 6.13 o -12 2 -9 74.26 82.27 8.00 o -10 2 -9 76.06 90.18 8.63 o -8 2 -9 700.43 660.19 10.85 o -6 2 -9 345.65 361.92 12.51 o -4 2 -9 227.05 225.11 15.72 o -2 2 -9 799.81 794.56 101.13 o 0 2 -9 23.95 32.07 15.97 o 2 2 -9 303.38 250.85 8.86 o 4 2 -9 242.97 262.12 12.37 o 6 2 -9 45.09 46.14 11.33 o -15 3 -9 484.74 448.36 23.20 o -13 3 -9 164.51 172.95 9.26 o -11 3 -9 121.26 109.62 8.80 o -9 3 -9 923.84 871.41 40.28 o -7 3 -9 245.11 230.02 10.36 o -5 3 -9 144.51 165.19 9.58 o -3 3 -9 291.36 273.83 10.63 o -1 3 -9 7.20 12.69 9.21 o 1 3 -9 95.42 82.37 11.02 o 3 3 -9 125.53 149.11 13.93 o 5 3 -9 104.13 129.66 14.02 o -14 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225.85 16.11 o -11 5 -7 162.69 148.09 10.33 o -9 5 -7 102.78 107.58 9.64 o -7 5 -7 58.88 50.19 13.67 o -5 5 -7 108.61 98.48 13.71 o -3 5 -7 168.41 187.81 9.81 o -1 5 -7 41.43 70.18 9.41 o 1 5 -7 177.64 215.51 11.25 o 3 5 -7 88.88 100.46 9.06 o 5 5 -7 80.96 100.10 10.85 o 7 5 -7 1684.87 1653.58 18.66 o 9 5 -7 118.16 124.26 11.76 o 11 5 -7 445.19 406.37 15.83 o 13 5 -7 57.27 78.22 14.05 o 15 5 -7 15.37 24.18 14.07 o 17 5 -7 45.04 40.91 11.36 o 19 5 -7 78.38 82.08 12.11 o 21 5 -7 5.17 19.18 10.85 o 23 5 -7 26.64 13.02 11.68 o -10 6 -7 42.14 42.54 12.16 o -8 6 -7 40.97 32.49 14.05 o -6 6 -7 70.04 72.20 13.25 o -4 6 -7 187.36 178.54 8.93 o -2 6 -7 327.56 303.61 10.86 o 0 6 -7 341.90 322.44 11.94 o 2 6 -7 216.57 238.16 9.76 o 4 6 -7 107.49 133.51 14.45 o 6 6 -7 79.45 82.62 14.19 o 8 6 -7 3.30 -0.83 10.70 o 10 6 -7 103.74 120.03 14.13 o 12 6 -7 31.58 24.55 11.30 o 14 6 -7 151.04 121.33 12.62 o 16 6 -7 13.49 15.21 14.79 o 18 6 -7 0.16 3.71 12.13 o 3 7 -7 9.95 24.21 13.87 o 5 7 -7 22.30 52.33 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