#------------------------------------------------------------------------------ #$Date: 2017-07-22 08:34:42 +0300 (Sat, 22 Jul 2017) $ #$Revision: 198918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242123.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_2242123 _cell_angle_alpha 90.000 _cell_angle_beta 112.126 _cell_angle_gamma 90.000 _cell_length_a 6.3121 _cell_length_b 10.5611 _cell_length_c 7.9925 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file hg5490Isup2.hkl _cod_data_source_block I _shelx_title ' MX07_17 in P21 No4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 33.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 0 -12 0 38.52 33.74 1.22 o 1 -12 0 0.90 1.05 0.11 o 2 -12 0 36.27 32.87 1.15 o 1 -11 0 9.26 9.57 0.68 o 2 -11 0 15.61 13.89 0.79 o 3 -11 0 0.38 0.44 0.10 o 0 -10 0 119.26 115.35 3.36 o 1 -10 0 0.14 0.06 0.09 o 2 -10 0 10.15 12.68 1.08 o 3 -10 0 53.89 45.35 1.11 o 4 -10 0 22.82 21.80 0.66 o 1 -9 0 132.32 137.62 2.14 o 2 -9 0 47.43 50.35 1.12 o 3 -9 0 15.47 18.67 0.67 o 4 -9 0 40.93 42.02 1.10 o 0 -8 0 150.72 113.47 4.74 o 1 -8 0 110.08 108.83 1.65 o 2 -8 0 17.67 19.05 0.80 o 3 -8 0 8.74 9.94 0.49 o 4 -8 0 25.38 27.26 0.68 o 5 -8 0 13.76 15.76 0.45 o 1 -7 0 21.30 19.70 0.50 o 2 -7 0 9.94 9.75 0.32 o 3 -7 0 9.79 12.59 0.45 o 4 -7 0 3.50 4.20 0.31 o 5 -7 0 1.58 1.40 0.12 o 0 -6 0 5.02 3.51 0.60 o 1 -6 0 43.88 46.57 0.80 o 2 -6 0 41.62 41.95 0.71 o 3 -6 0 45.63 47.11 0.91 o 4 -6 0 9.03 9.19 0.33 o 5 -6 0 6.86 6.23 0.19 o 6 -6 0 4.53 4.50 0.21 o 1 -5 0 156.96 157.92 2.73 o 2 -5 0 57.78 54.79 1.60 o 3 -5 0 3.11 3.38 0.16 o 4 -5 0 19.41 20.47 0.45 o 5 -5 0 8.28 7.02 0.21 o 6 -5 0 1.66 1.81 0.13 o 0 -4 0 561.21 516.99 18.49 o 1 -4 0 625.37 649.52 10.03 o 2 -4 0 592.14 630.65 10.90 o 3 -4 0 56.81 63.14 1.35 o 4 -4 0 31.94 32.79 0.54 o 5 -4 0 52.01 50.31 0.93 o 6 -4 0 13.32 13.33 0.38 o 1 -3 0 1049.18 1034.86 13.08 o 2 -3 0 51.73 56.22 1.23 o 3 -3 0 3.71 4.10 0.19 o 4 -3 0 63.33 59.65 0.72 o 5 -3 0 46.23 43.23 0.86 o 6 -3 0 14.13 12.34 0.46 o 1 -2 0 49.58 47.72 0.91 o 2 -2 0 44.68 46.74 1.74 o 3 -2 0 19.31 16.50 1.41 o 4 -2 0 11.99 12.21 0.32 o 5 -2 0 82.18 80.91 1.16 o 6 -2 0 5.24 5.72 0.22 o 2 -1 0 234.60 231.31 4.24 o 3 -1 0 3.12 2.16 0.30 o 4 -1 0 70.61 70.75 1.06 o 5 -1 0 65.61 67.26 0.98 o 6 -1 0 30.36 31.53 0.77 o 1 0 0 132.11 135.40 4.39 o 2 0 0 4.52 5.29 0.68 o 3 0 0 333.84 345.95 8.50 o 4 0 0 74.52 75.25 0.93 o 5 0 0 16.06 15.34 0.44 o 6 0 0 68.45 70.48 1.14 o 2 1 0 233.87 235.99 4.29 o 3 1 0 3.10 1.94 0.29 o 4 1 0 70.84 68.84 0.77 o 5 1 0 65.62 68.56 1.12 o 6 1 0 30.29 32.32 0.67 o 1 2 0 49.65 44.31 1.20 o 2 2 0 44.88 50.62 1.39 o 3 2 0 19.48 19.05 0.96 o 4 2 0 12.05 12.21 0.27 o 5 2 0 81.92 80.64 1.02 o 6 2 0 5.25 5.52 0.29 o 1 3 0 1049.50 987.06 41.66 o 2 3 0 53.02 55.75 1.41 o 3 3 0 3.66 3.98 0.15 o 4 3 0 62.39 58.76 0.75 o 5 3 0 46.23 43.28 0.74 o 6 3 0 14.30 14.06 0.57 o 0 4 0 559.10 535.55 12.28 o 1 4 0 626.63 537.11 105.33 o 2 4 0 592.69 609.38 14.85 o 3 4 0 55.90 63.20 0.71 o 4 4 0 31.96 32.14 0.56 o 5 4 0 51.89 51.17 0.93 o 6 4 0 13.41 14.14 0.45 o 1 5 0 156.72 151.57 4.78 o 2 5 0 58.08 56.09 0.78 o 3 5 0 3.10 3.50 0.16 o 4 5 0 19.59 19.81 0.43 o 5 5 0 8.18 6.61 0.28 o 6 5 0 1.65 1.93 0.18 o 0 6 0 4.62 3.86 0.22 o 1 6 0 42.92 43.95 1.46 o 2 6 0 41.35 39.71 0.56 o 3 6 0 46.40 45.25 0.69 o 4 6 0 9.15 8.72 0.29 o 5 6 0 6.96 6.57 0.31 o 6 6 0 4.27 5.16 0.27 o 1 7 0 21.87 20.17 0.36 o 2 7 0 9.88 9.32 0.31 o 3 7 0 9.68 11.55 0.32 o 4 7 0 3.32 4.28 0.20 o 5 7 0 1.42 1.43 0.12 o 0 8 0 150.76 152.41 2.29 o 1 8 0 109.85 105.83 1.23 o 2 8 0 17.71 18.09 0.41 o 3 8 0 8.75 9.44 0.30 o 4 8 0 25.39 25.95 0.58 o 5 8 0 13.85 17.36 0.67 o 1 9 0 131.78 130.85 1.60 o 2 9 0 47.45 48.43 0.78 o 3 9 0 15.52 17.49 0.41 o 4 9 0 41.41 44.93 0.98 o 0 10 0 118.93 116.03 4.03 o 1 10 0 0.16 0.04 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384.13 13.65 o -1 -5 1 422.42 439.70 6.21 o 0 -5 1 94.56 95.26 1.85 o 1 -5 1 24.55 25.04 1.18 o 2 -5 1 205.90 204.37 2.21 o 3 -5 1 37.85 37.90 0.68 o 4 -5 1 34.27 36.42 0.67 o 5 -5 1 19.05 18.55 0.50 o 6 -5 1 0.15 0.17 0.06 o -6 -4 1 53.81 51.96 0.91 o -5 -4 1 164.87 156.96 2.52 o -4 -4 1 1.64 2.32 0.13 o -3 -4 1 62.79 66.68 0.95 o -2 -4 1 31.85 33.98 1.03 o -1 -4 1 962.71 942.32 14.28 o 0 -4 1 279.80 280.94 4.90 o 1 -4 1 195.07 201.23 4.16 o 2 -4 1 69.90 69.10 4.39 o 3 -4 1 69.73 68.18 1.03 o 4 -4 1 28.40 27.99 0.47 o 5 -4 1 3.82 3.85 0.22 o 6 -4 1 7.34 7.07 0.27 o -7 -3 1 18.52 18.67 1.44 o -6 -3 1 35.83 34.39 0.71 o -5 -3 1 27.38 25.45 0.54 o -4 -3 1 3.69 3.81 0.15 o -3 -3 1 22.74 29.02 1.90 o -2 -3 1 721.80 745.81 8.44 o -1 -3 1 24.10 24.53 0.57 o 0 -3 1 358.54 313.15 9.03 o 1 -3 1 122.97 130.15 2.87 o 2 -3 1 65.61 77.35 3.49 o 3 -3 1 97.46 105.32 1.94 o 4 -3 1 128.22 129.24 1.41 o 5 -3 1 11.69 12.57 0.37 o 6 -3 1 0.48 0.30 0.08 o -7 -2 1 26.54 27.63 0.61 o -6 -2 1 26.70 26.06 0.60 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14.38 13.18 0.57 o -4 7 1 2.60 1.68 0.11 o -3 7 1 5.75 4.87 0.20 o -2 7 1 2.52 2.42 0.15 o -1 7 1 7.49 6.17 0.17 o 0 7 1 164.18 161.27 1.61 o 1 7 1 57.30 63.01 0.97 o 2 7 1 50.57 53.34 0.82 o 3 7 1 5.80 5.88 0.24 o 4 7 1 5.11 5.70 0.25 o 5 7 1 1.31 1.01 0.10 o -5 8 1 14.28 15.74 0.80 o -4 8 1 9.56 9.37 0.29 o -3 8 1 26.64 26.68 0.55 o -2 8 1 5.10 7.45 0.25 o -1 8 1 87.46 82.84 1.02 o 0 8 1 125.29 124.47 1.39 o 1 8 1 65.67 65.58 1.15 o 2 8 1 3.33 3.45 0.16 o 3 8 1 16.73 18.80 0.54 o 4 8 1 13.76 14.19 0.39 o 5 8 1 8.57 8.52 0.48 o -5 9 1 22.67 23.03 0.64 o -4 9 1 38.92 41.10 1.25 o -3 9 1 5.66 6.02 0.27 o -2 9 1 30.28 31.02 0.59 o -1 9 1 44.20 44.76 0.91 o 0 9 1 233.05 232.82 2.37 o 1 9 1 91.17 89.21 1.56 o 2 9 1 82.75 84.99 1.42 o 3 9 1 12.47 12.92 0.38 o 4 9 1 13.61 14.19 0.40 o -4 10 1 28.70 27.37 1.08 o -3 10 1 37.38 40.90 0.93 o -2 10 1 2.05 1.69 0.17 o -1 10 1 23.22 22.67 0.54 o 0 10 1 22.01 21.11 0.65 o 1 10 1 5.71 5.50 0.25 o 2 10 1 2.12 2.39 0.19 o 3 10 1 21.44 21.35 0.68 o -3 11 1 3.31 2.75 0.21 o -2 11 1 4.77 4.59 0.30 o -1 11 1 13.34 13.21 0.44 o 0 11 1 2.60 2.52 0.16 o 1 11 1 13.81 14.03 0.53 o 2 11 1 24.61 24.62 0.72 o 3 11 1 5.59 7.17 0.46 o -2 12 1 3.68 4.03 0.29 o -1 12 1 11.19 12.18 0.46 o 0 12 1 10.22 10.50 0.40 o 1 12 1 17.98 16.99 0.55 o -2 -12 2 11.80 13.98 0.65 o -1 -12 2 1.97 2.17 0.53 o 0 -12 2 10.76 6.85 0.48 o -3 -11 2 5.48 5.22 0.23 o -2 -11 2 4.08 5.42 0.32 o -1 -11 2 8.46 7.26 0.68 o 0 -11 2 1.59 1.40 0.36 o 1 -11 2 16.82 11.54 0.72 o 2 -11 2 7.96 4.42 0.37 o -4 -10 2 1.98 1.70 0.14 o -3 -10 2 7.75 6.81 0.31 o -2 -10 2 0.20 0.57 0.11 o -1 -10 2 13.24 14.11 0.86 o 0 -10 2 45.27 38.92 5.19 o 1 -10 2 50.65 42.58 0.92 o 2 -10 2 9.66 10.11 0.44 o 3 -10 2 5.84 6.55 0.33 o -5 -9 2 9.23 8.58 0.61 o -4 -9 2 29.89 28.18 0.69 o -3 -9 2 0.04 0.69 0.12 o -2 -9 2 28.56 27.26 0.73 o -1 -9 2 73.16 79.09 2.53 o 0 -9 2 18.02 18.74 0.67 o 1 -9 2 54.83 60.19 1.26 o 2 -9 2 36.32 38.61 1.05 o 3 -9 2 8.70 9.15 0.44 o 4 -9 2 44.06 47.33 1.02 o -5 -8 2 15.91 14.19 0.38 o -4 -8 2 1.85 1.92 0.15 o -3 -8 2 32.61 33.54 0.82 o -2 -8 2 81.24 88.57 2.73 o -1 -8 2 127.63 126.40 7.51 o 0 -8 2 146.77 154.01 2.04 o 1 -8 2 15.92 14.98 0.48 o 2 -8 2 61.37 67.31 1.28 o 3 -8 2 15.92 16.55 0.66 o 4 -8 2 17.28 19.76 0.86 o -6 -7 2 0.02 0.18 0.07 o -5 -7 2 8.42 8.36 0.27 o -4 -7 2 28.02 27.06 0.97 o -3 -7 2 44.20 42.63 0.95 o -2 -7 2 1.22 1.72 0.24 o -1 -7 2 50.32 46.73 1.74 o 0 -7 2 71.30 71.59 1.03 o 1 -7 2 2.22 1.75 0.16 o 2 -7 2 3.32 3.86 0.21 o 3 -7 2 38.28 34.57 3.13 o 4 -7 2 9.17 7.33 0.64 o 5 -7 2 19.94 20.32 0.84 o -6 -6 2 15.74 14.74 0.44 o -5 -6 2 36.75 34.74 0.64 o -4 -6 2 42.44 43.19 0.82 o -3 -6 2 17.81 17.84 0.40 o -2 -6 2 17.82 20.13 0.52 o -1 -6 2 21.12 23.43 0.63 o 0 -6 2 2.84 3.00 0.17 o 1 -6 2 56.28 57.54 1.01 o 2 -6 2 22.65 23.74 0.52 o 3 -6 2 49.68 49.24 0.91 o 4 -6 2 60.28 57.71 1.37 o 5 -6 2 0.97 0.94 0.10 o -6 -5 2 97.51 96.39 1.72 o -5 -5 2 58.73 53.61 0.78 o -4 -5 2 52.46 51.58 0.71 o -3 -5 2 218.94 209.77 1.97 o -2 -5 2 53.85 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