#------------------------------------------------------------------------------ #$Date: 2020-11-24 07:11:03 +0200 (Tue, 24 Nov 2020) $ #$Revision: 259226 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108703.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_2108703 _cell_angle_alpha 90.000 _cell_angle_beta 95.908 _cell_angle_gamma 90.000 _cell_length_a 8.1016 _cell_length_b 18.4734 _cell_length_c 9.0433 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7776 _cod_data_source_file dk5103C5H3N7at0.14GPasup11.hkl _cod_data_source_block C5H3N7at0.14GPa _shelx_title ' 1a_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.13 _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 0 394.10 379.79 19.35 o 3 0 0 2134.11 2080.10 43.74 o 4 0 0 1221.27 1192.43 33.33 o 5 0 0 235.95 271.61 21.58 o 6 0 0 36.95 29.18 16.78 o 7 0 0 267.75 305.43 34.71 o 8 0 0 0.93 28.70 38.39 o 9 0 0 51.10 33.28 28.93 o 10 0 0 25.89 -20.87 46.46 o 2 1 0 462.85 439.24 15.71 o 3 1 0 1065.43 1025.47 20.14 o 4 1 0 186.89 175.30 9.34 o 5 1 0 4.28 9.39 7.22 o 6 1 0 56.79 57.54 11.92 o 7 1 0 32.90 41.16 14.01 o 8 1 0 6.61 -19.02 19.02 o 9 1 0 45.47 61.48 31.10 o 10 1 0 9.42 -45.32 45.32 o 2 2 0 489.98 493.93 14.82 o 3 2 0 1159.89 1136.66 21.28 o 4 2 0 13.62 10.41 4.81 o 5 2 0 118.85 118.12 10.98 o 6 2 0 56.60 67.35 13.58 o 7 2 0 4.46 -13.20 13.20 o 8 2 0 39.69 47.51 16.87 o 9 2 0 29.39 -6.62 22.12 o 10 2 0 52.12 40.54 49.00 o 2 3 0 125.79 114.96 7.51 o 3 3 0 17.13 15.93 3.59 o 4 3 0 143.51 145.78 8.53 o 5 3 0 288.01 302.57 16.62 o 6 3 0 147.74 127.77 14.41 o 7 3 0 24.70 6.65 13.87 o 8 3 0 109.54 110.16 19.63 o 9 3 0 8.32 -4.88 38.85 o 10 3 0 27.63 94.49 86.74 o 1 4 0 66.14 63.87 8.84 o 2 4 0 0.71 4.54 2.69 o 3 4 0 57.40 55.27 5.20 o 4 4 0 22.12 19.99 4.53 o 5 4 0 580.31 605.03 23.55 o 6 4 0 244.05 275.55 21.35 o 7 4 0 4.53 -11.38 15.47 o 8 4 0 67.98 58.37 20.90 o 9 4 0 29.08 -2.35 31.95 o 10 4 0 0.49 -23.58 67.09 o 1 5 0 24.69 24.15 4.46 o 2 5 0 2169.93 2132.42 31.91 o 3 5 0 11.17 7.93 4.20 o 4 5 0 1022.08 1040.30 23.38 o 5 5 0 0.02 -2.27 7.40 o 6 5 0 16.56 6.48 13.46 o 7 5 0 58.76 58.17 15.47 o 8 5 0 17.75 33.58 22.33 o 9 5 0 41.38 43.07 29.25 o 10 5 0 3.56 46.80 182.15 o 0 6 0 153.09 145.59 12.35 o 1 6 0 1509.94 1476.00 29.71 o 2 6 0 41.50 41.07 4.46 o 3 6 0 72.97 73.53 5.80 o 4 6 0 9.04 10.58 5.09 o 5 6 0 178.36 173.39 14.87 o 6 6 0 24.05 36.41 13.43 o 7 6 0 4.67 9.71 15.16 o 8 6 0 21.14 21.33 26.65 o 9 6 0 9.12 -5.20 29.19 o 10 6 0 3.10 -33.75 68.88 o 1 7 0 2018.73 2021.43 34.95 o 2 7 0 0.27 -1.73 4.45 o 3 7 0 35.53 41.06 5.42 o 4 7 0 50.59 49.36 7.34 o 5 7 0 380.89 344.39 20.36 o 6 7 0 9.97 12.73 13.60 o 7 7 0 2.00 6.40 20.15 o 8 7 0 3.80 -23.91 23.91 o 9 7 0 1.86 11.12 27.13 o 0 8 0 2452.93 2478.64 51.06 o 1 8 0 6.00 4.15 4.35 o 2 8 0 523.13 529.93 14.91 o 3 8 0 9.73 5.14 6.41 o 4 8 0 208.88 223.34 14.06 o 5 8 0 7.04 3.95 10.66 o 6 8 0 22.70 10.20 18.28 o 7 8 0 115.30 106.27 27.89 o 8 8 0 8.10 -20.80 24.44 o 9 8 0 4.06 -15.42 40.64 o 1 9 0 9.03 -0.25 5.58 o 2 9 0 894.23 918.00 21.34 o 3 9 0 67.88 62.55 7.96 o 4 9 0 31.04 31.57 9.10 o 5 9 0 25.27 30.47 12.15 o 6 9 0 2.87 -10.99 17.57 o 7 9 0 4.81 44.04 21.87 o 8 9 0 8.07 35.67 24.52 o 9 9 0 0.17 -13.09 45.61 o 0 10 0 317.37 306.11 19.30 o 1 10 0 29.41 27.70 5.77 o 2 10 0 394.26 404.66 16.76 o 3 10 0 403.88 406.86 17.32 o 4 10 0 137.49 145.00 14.04 o 5 10 0 41.28 44.10 14.12 o 6 10 0 127.26 142.85 21.88 o 7 10 0 114.39 115.98 27.54 o 8 10 0 11.57 -4.21 35.72 o 9 10 0 6.65 -27.72 55.82 o 1 11 0 98.05 104.16 9.79 o 2 11 0 2.06 4.01 6.75 o 3 11 0 12.11 2.19 8.54 o 4 11 0 4.25 -12.35 12.35 o 5 11 0 346.29 302.75 28.86 o 6 11 0 178.62 193.05 27.81 o 7 11 0 29.50 40.13 31.39 o 8 11 0 1.47 -34.22 34.22 o 9 11 0 0.65 103.77 124.13 o 0 12 0 37.81 39.38 11.99 o 1 12 0 134.44 133.33 12.44 o 2 12 0 45.20 47.49 8.75 o 3 12 0 157.03 154.49 14.84 o 4 12 0 13.47 8.37 11.99 o 5 12 0 195.78 202.66 27.14 o 6 12 0 3.64 9.64 23.06 o 7 12 0 62.61 104.19 32.91 o 8 12 0 10.64 12.45 29.75 o 1 13 0 0.03 -2.77 8.09 o 2 13 0 167.82 170.71 15.63 o 3 13 0 3.12 -3.34 10.25 o 4 13 0 103.36 109.98 18.32 o 5 13 0 65.26 59.60 20.24 o 6 13 0 0.83 -13.00 24.25 o 7 13 0 36.85 29.75 32.06 o 8 13 0 8.70 11.16 45.43 o 0 14 0 604.79 624.88 37.81 o 1 14 0 53.19 67.22 11.25 o 2 14 0 188.00 175.98 17.12 o 3 14 0 267.49 272.91 21.95 o 4 14 0 348.49 389.76 30.71 o 5 14 0 58.56 81.68 23.21 o 6 14 0 105.55 105.97 26.17 o 7 14 0 116.72 82.03 34.96 o 8 14 0 0.69 -2.60 59.08 o 1 15 0 0.05 21.71 12.01 o 2 15 0 25.27 29.96 12.99 o 3 15 0 691.20 768.28 36.68 o 4 15 0 52.07 57.65 19.12 o 5 15 0 30.84 96.58 29.65 o 6 15 0 1.72 0.79 29.19 o 7 15 0 0.05 -13.15 30.52 o 8 15 0 0.03 88.20 106.03 o 0 16 0 92.43 83.44 19.29 o 1 16 0 63.14 73.80 17.08 o 2 16 0 3.44 -14.06 14.06 o 3 16 0 5.31 7.32 15.73 o 4 16 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0.29 27.02 o 10 2 1 4.65 -11.39 87.95 o -10 3 1 7.37 66.18 89.66 o -9 3 1 8.89 -10.97 40.71 o -8 3 1 0.27 40.78 22.95 o -7 3 1 103.29 88.89 18.03 o -6 3 1 229.07 223.96 18.88 o -5 3 1 343.61 346.12 18.51 o -4 3 1 5.02 8.96 6.12 o -3 3 1 854.70 849.52 23.81 o -2 3 1 3599.99 3535.29 88.91 o -1 3 1 213.08 191.48 37.17 o 2 3 1 1.15 0.37 4.04 o 3 3 1 76.11 73.00 7.02 o 4 3 1 751.54 734.04 23.66 o 5 3 1 759.52 799.37 28.98 o 6 3 1 50.03 63.60 13.09 o 7 3 1 15.47 3.06 13.18 o 8 3 1 26.67 24.28 19.61 o 9 3 1 10.41 19.60 29.46 o 10 3 1 13.54 83.24 89.97 o -10 4 1 14.72 84.37 85.62 o -9 4 1 67.33 52.32 28.07 o -8 4 1 0.00 9.42 20.02 o -7 4 1 117.51 121.70 21.26 o -6 4 1 1.31 15.92 12.86 o -5 4 1 186.54 205.15 15.82 o -4 4 1 43.48 38.63 7.42 o -3 4 1 873.26 876.64 23.79 o -2 4 1 62.86 67.04 7.61 o -1 4 1 154.80 142.80 14.50 o 0 4 1 872.55 861.20 41.03 o 1 4 1 32.31 30.23 6.38 o 2 4 1 220.60 219.24 11.29 o 3 4 1 293.12 296.45 12.40 o 4 4 1 91.71 88.66 8.14 o 5 4 1 212.29 217.25 15.24 o 6 4 1 21.83 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12.28 o 0 10 1 0.68 4.52 5.22 o 1 10 1 180.61 182.81 12.32 o 2 10 1 446.03 463.64 21.49 o 3 10 1 290.58 280.18 15.90 o 4 10 1 3.55 13.45 8.24 o 5 10 1 79.53 66.58 14.53 o 6 10 1 7.96 5.97 16.27 o 7 10 1 42.53 29.84 26.07 o 8 10 1 9.40 -24.53 24.53 o 9 10 1 0.09 -8.93 57.14 o -9 11 1 14.74 152.80 100.51 o -8 11 1 6.20 37.03 34.28 o -7 11 1 7.02 9.09 29.12 o -6 11 1 3.37 18.86 23.26 o -5 11 1 42.65 33.80 16.76 o -4 11 1 63.29 66.92 13.83 o -3 11 1 66.13 65.35 11.89 o -2 11 1 49.91 37.23 9.64 o -1 11 1 31.60 17.60 8.66 o 0 11 1 0.28 -2.07 6.35 o 1 11 1 896.58 973.90 30.05 o 2 11 1 34.05 38.73 8.95 o 3 11 1 10.27 1.69 8.02 o 4 11 1 41.53 30.77 12.51 o 5 11 1 43.87 27.23 13.69 o 6 11 1 160.13 157.39 22.12 o 7 11 1 175.66 236.23 34.28 o 8 11 1 36.05 -1.62 26.34 o -8 12 1 24.24 35.78 35.75 o -7 12 1 60.26 86.41 40.21 o -6 12 1 1.11 -26.51 26.51 o -5 12 1 0.08 -2.47 17.12 o -4 12 1 15.25 13.45 13.74 o -3 12 1 148.04 141.71 15.53 o -2 12 1 152.91 143.20 13.66 o -1 12 1 48.15 31.83 9.17 o 0 12 1 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134.25 16.35 o 3 14 1 234.40 251.85 20.61 o 4 14 1 10.38 28.66 14.00 o 5 14 1 11.56 13.84 24.26 o 6 14 1 29.84 20.54 34.86 o 7 14 1 14.56 -36.28 47.72 o 8 14 1 0.14 63.63 61.03 o -8 15 1 3.82 30.25 74.74 o -7 15 1 10.28 31.64 33.58 o -6 15 1 0.64 0.83 31.33 o -5 15 1 6.64 51.37 32.08 o -4 15 1 39.40 1.32 17.98 o -3 15 1 107.21 104.17 21.97 o -2 15 1 0.58 2.28 12.56 o -1 15 1 0.66 -12.19 12.19 o 0 15 1 32.60 13.54 12.78 o 1 15 1 370.77 370.50 24.26 o 2 15 1 35.25 16.33 14.91 o 3 15 1 11.30 -7.80 16.89 o 4 15 1 5.56 50.57 23.88 o 5 15 1 1.66 23.83 22.92 o 6 15 1 0.56 39.76 26.75 o 7 15 1 7.97 -13.53 33.71 o -7 16 1 1.40 -69.59 69.59 o -6 16 1 0.89 -42.39 45.53 o -5 16 1 9.11 23.20 24.24 o -4 16 1 145.88 170.28 24.80 o -3 16 1 24.78 16.42 17.43 o -2 16 1 95.88 88.54 17.58 o -1 16 1 339.33 315.02 24.06 o 0 16 1 1.89 -11.16 14.15 o 1 16 1 2.39 2.29 12.19 o 2 16 1 148.35 154.79 20.66 o 3 16 1 39.71 42.43 15.72 o 4 16 1 2.01 -18.36 18.36 o 5 16 1 54.96 80.67 31.15 o 6 16 1 8.83 24.43 30.19 o 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