#------------------------------------------------------------------------------ #$Date: 2024-06-21 04:48:21 +0300 (Fri, 21 Jun 2024) $ #$Revision: 292497 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312523.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_2312523 _cell_angle_alpha 97.336 _cell_angle_beta 99.662 _cell_angle_gamma 93.520 _cell_length_a 6.3160 _cell_length_b 9.6925 _cell_length_c 13.7463 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7884 _cod_data_source_file oj3017Isup2.hkl _cod_data_source_block I _shelx_title ' 04112023.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.04 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 69.48 58.32 1.31 o 2 0 0 618.64 606.71 24.02 o 3 0 0 871.67 963.31 24.55 o 4 0 0 86.11 79.88 1.48 o 5 0 0 9.44 8.02 0.24 o 6 0 0 83.54 75.66 2.30 o 7 0 0 2.73 2.50 0.16 o -7 1 0 0.94 0.64 0.12 o -6 1 0 184.20 181.43 5.28 o -5 1 0 0.05 0.12 0.08 o -4 1 0 7.39 8.88 0.26 o -3 1 0 470.98 545.86 13.43 o -2 1 0 11.25 13.00 0.65 o -1 1 0 2446.01 2407.98 52.67 o 0 1 0 325.39 340.82 5.69 o 1 1 0 964.83 916.05 18.39 o 2 1 0 232.29 204.62 3.44 o 3 1 0 86.00 82.11 2.98 o 4 1 0 203.89 234.80 3.57 o 5 1 0 39.96 47.37 0.77 o 6 1 0 41.17 42.37 1.26 o 7 1 0 47.02 47.52 1.06 o -7 2 0 2.81 2.67 0.31 o -6 2 0 83.71 87.42 2.75 o -5 2 0 309.34 316.17 6.11 o -4 2 0 3.03 2.84 0.11 o -3 2 0 719.09 790.39 28.47 o -2 2 0 226.83 213.79 7.91 o -1 2 0 1262.38 1153.16 20.30 o 0 2 0 835.74 844.32 21.28 o 1 2 0 4172.09 3746.77 86.74 o 2 2 0 12.74 14.47 0.48 o 3 2 0 5.69 8.47 0.36 o 4 2 0 326.25 332.44 7.76 o 5 2 0 3.14 1.30 0.12 o 6 2 0 14.94 17.26 0.41 o 7 2 0 4.73 5.73 0.25 o -7 3 0 30.69 26.22 0.86 o -6 3 0 36.51 38.88 1.46 o -5 3 0 108.59 101.15 2.28 o -4 3 0 115.36 123.43 2.22 o -3 3 0 0.62 0.95 0.24 o -2 3 0 112.96 110.71 3.34 o -1 3 0 93.80 85.81 2.81 o 0 3 0 1778.11 1624.33 41.57 o 1 3 0 1116.32 1058.50 25.38 o 2 3 0 92.44 89.56 1.87 o 3 3 0 39.33 37.15 0.83 o 4 3 0 56.25 62.63 1.12 o 5 3 0 82.63 92.51 1.62 o 6 3 0 12.14 10.80 0.29 o 7 3 0 8.11 8.09 0.28 o -7 4 0 11.43 10.60 0.60 o -6 4 0 0.27 0.16 0.12 o -5 4 0 64.18 60.25 1.12 o -4 4 0 2.06 2.82 0.13 o -3 4 0 284.19 275.47 5.02 o -2 4 0 19.57 16.12 0.54 o -1 4 0 138.76 151.35 3.14 o 0 4 0 96.53 110.78 3.02 o 1 4 0 330.92 337.31 11.31 o 2 4 0 156.35 168.99 5.43 o 3 4 0 16.29 18.88 0.36 o 4 4 0 0.25 0.29 0.10 o 5 4 0 106.87 121.17 3.22 o 6 4 0 31.74 34.56 0.91 o 7 4 0 67.71 52.61 4.53 o -6 5 0 5.09 4.35 0.22 o -5 5 0 290.23 280.95 4.53 o -4 5 0 13.70 13.71 0.43 o -3 5 0 2.96 5.16 0.20 o -2 5 0 176.10 199.28 5.35 o -1 5 0 181.59 186.07 3.23 o 0 5 0 28.79 34.15 1.06 o 1 5 0 156.00 150.08 4.62 o 2 5 0 248.75 263.63 4.33 o 3 5 0 130.81 130.67 1.65 o 4 5 0 244.09 236.85 3.69 o 5 5 0 0.87 2.03 0.17 o 6 5 0 2.63 1.85 0.16 o -6 6 0 67.86 70.39 2.94 o -5 6 0 108.84 104.78 4.67 o 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0.92 o 1 9 0 0.45 0.45 0.10 o 2 9 0 48.01 53.70 1.17 o 3 9 0 32.69 34.04 0.79 o 4 9 0 33.56 30.62 1.39 o -5 10 0 0.34 0.51 0.12 o -4 10 0 34.88 41.17 2.69 o -3 10 0 14.36 16.61 0.58 o -2 10 0 0.06 0.35 0.16 o -1 10 0 1.32 1.98 0.20 o 0 10 0 6.45 6.91 0.29 o 1 10 0 0.85 1.25 0.16 o 2 10 0 22.56 25.55 0.65 o 3 10 0 13.92 14.66 0.45 o -3 11 0 3.98 4.51 0.22 o -2 11 0 60.28 68.59 1.55 o -1 11 0 13.43 15.58 1.16 o 0 11 0 0.00 0.08 0.09 o 1 11 0 5.27 5.55 0.20 o 2 11 0 3.53 5.04 0.26 o -1 12 0 8.37 5.82 0.48 o 0 12 0 2.16 1.30 0.17 o 0 -12 1 0.07 0.10 0.05 o 1 -12 1 17.52 18.04 0.46 o 2 -12 1 1.08 1.20 0.30 o -2 -11 1 8.99 10.32 0.34 o -1 -11 1 32.12 32.75 0.72 o 0 -11 1 0.30 0.52 0.11 o 1 -11 1 38.44 37.65 2.24 o 2 -11 1 12.00 10.26 0.90 o 3 -11 1 24.41 24.41 0.82 o -3 -10 1 2.36 3.04 0.13 o -2 -10 1 12.69 12.63 0.36 o -1 -10 1 228.19 253.73 7.42 o 0 -10 1 1.42 1.56 0.20 o 1 -10 1 9.20 10.00 0.41 o 2 -10 1 0.04 0.00 0.20 o 3 -10 1 0.01 0.27 0.18 o 4 -10 1 5.36 6.15 0.45 o 5 -10 1 74.60 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17.11 19.74 0.49 o -3 -6 1 26.06 19.99 0.48 o -2 -6 1 5.90 5.97 0.28 o -1 -6 1 315.59 298.48 9.54 o 0 -6 1 258.03 261.35 4.10 o 1 -6 1 8.16 9.01 0.31 o 2 -6 1 118.88 138.08 3.71 o 3 -6 1 186.04 175.47 4.56 o 4 -6 1 37.77 39.58 0.69 o 5 -6 1 21.28 22.01 0.83 o 6 -6 1 13.03 13.39 0.78 o -6 -5 1 64.76 70.63 2.83 o -5 -5 1 71.00 67.99 1.75 o -4 -5 1 15.35 13.75 0.37 o -3 -5 1 5.21 2.89 0.18 o -2 -5 1 868.19 864.76 16.82 o -1 -5 1 36.29 48.90 1.32 o 0 -5 1 299.71 308.34 7.09 o 1 -5 1 1020.00 1096.32 28.25 o 2 -5 1 10.45 15.70 0.76 o 3 -5 1 274.28 256.25 3.02 o 4 -5 1 517.58 498.29 8.90 o 5 -5 1 3.20 3.39 0.27 o 6 -5 1 7.55 6.29 0.37 o -7 -4 1 5.90 4.96 0.22 o -6 -4 1 0.25 0.16 0.10 o -5 -4 1 165.90 162.98 4.54 o -4 -4 1 169.83 177.07 2.60 o -3 -4 1 242.61 263.18 4.80 o -2 -4 1 7.70 5.87 0.34 o -1 -4 1 544.80 567.16 13.94 o 0 -4 1 63.44 59.91 1.35 o 1 -4 1 425.34 484.60 7.83 o 2 -4 1 76.90 80.50 2.44 o 3 -4 1 20.38 25.92 0.81 o 4 -4 1 594.33 572.04 11.17 o 5 -4 1 77.36 70.22 2.21 o 6 -4 1 11.27 10.21 0.36 o 7 -4 1 7.59 8.01 0.35 o -7 -3 1 24.33 24.88 0.90 o -6 -3 1 0.98 1.07 0.14 o -5 -3 1 26.00 20.64 0.58 o -4 -3 1 17.49 17.09 0.55 o -3 -3 1 13.79 11.24 0.53 o -2 -3 1 110.11 112.08 4.10 o -1 -3 1 717.67 696.01 17.25 o 0 -3 1 118.71 113.33 2.08 o 1 -3 1 67.78 58.37 1.03 o 2 -3 1 824.59 895.09 25.47 o 3 -3 1 143.80 142.43 7.54 o 4 -3 1 2.81 4.48 0.14 o 5 -3 1 18.11 13.72 0.37 o 6 -3 1 116.81 115.99 2.79 o 7 -3 1 0.69 0.29 0.13 o -7 -2 1 27.47 30.91 2.07 o -6 -2 1 30.52 32.58 1.02 o -5 -2 1 1.54 0.89 0.12 o -4 -2 1 20.68 23.25 0.52 o -3 -2 1 12.58 8.78 0.47 o -2 -2 1 873.42 851.78 16.98 o -1 -2 1 3708.02 3364.87 89.94 o 0 -2 1 3655.59 3431.18 92.28 o 1 -2 1 2266.62 2021.48 37.78 o 2 -2 1 155.42 161.63 4.64 o 3 -2 1 3.53 3.18 0.29 o 4 -2 1 0.30 0.09 0.06 o 5 -2 1 0.59 0.81 0.09 o 6 -2 1 41.89 36.73 0.87 o 7 -2 1 16.15 18.35 1.54 o -7 -1 1 4.52 5.18 0.27 o -6 -1 1 2.39 1.39 0.12 o -5 -1 1 92.96 87.92 1.81 o -4 -1 1 9.08 10.47 0.43 o -3 -1 1 236.57 231.98 5.30 o -2 -1 1 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89.54 84.93 1.56 o 1 4 1 2.20 1.20 0.24 o 2 4 1 49.69 50.68 1.20 o 3 4 1 21.71 20.76 0.37 o 4 4 1 60.48 65.15 1.25 o 5 4 1 0.74 2.17 0.16 o 6 4 1 55.70 61.00 1.15 o -6 5 1 3.19 3.47 0.21 o -5 5 1 77.06 72.12 1.96 o -4 5 1 307.46 290.45 6.17 o -3 5 1 3.55 3.97 0.24 o -2 5 1 13.31 15.80 0.81 o -1 5 1 109.10 120.34 2.33 o 0 5 1 19.69 18.67 0.88 o 1 5 1 125.62 112.52 3.63 o 2 5 1 38.54 43.21 1.08 o 3 5 1 137.34 146.14 2.04 o 4 5 1 4.80 3.24 0.20 o 5 5 1 51.91 50.38 1.17 o 6 5 1 35.10 39.16 0.82 o -6 6 1 2.62 2.90 0.27 o -5 6 1 165.23 164.77 2.95 o -4 6 1 16.92 18.96 0.48 o -3 6 1 92.04 93.57 1.74 o -2 6 1 32.63 36.29 0.95 o -1 6 1 218.05 241.79 3.94 o 0 6 1 44.06 44.85 0.68 o 1 6 1 0.39 1.59 0.22 o 2 6 1 13.80 16.91 0.45 o 3 6 1 0.07 0.38 0.11 o 4 6 1 0.03 0.22 0.10 o 5 6 1 19.76 18.22 0.42 o 6 6 1 0.07 0.21 0.12 o -6 7 1 0.00 0.12 0.14 o -5 7 1 18.35 20.89 0.82 o -4 7 1 22.31 20.36 0.65 o -3 7 1 163.97 160.40 2.36 o -2 7 1 0.80 1.08 0.12 o -1 7 1 182.04 182.89 3.09 o 0 7 1 50.63 52.12 1.17 o 1 7 1 3.45 2.39 0.22 o 2 7 1 0.62 0.54 0.14 o 3 7 1 47.70 48.01 1.08 o 4 7 1 6.76 6.50 0.24 o 5 7 1 42.48 40.17 1.65 o -6 8 1 6.71 5.98 0.42 o -5 8 1 5.13 5.80 0.41 o -4 8 1 20.81 20.90 0.76 o -3 8 1 2.40 2.82 0.22 o -2 8 1 12.08 13.87 0.53 o -1 8 1 1.69 1.22 0.13 o 0 8 1 25.45 26.30 0.71 o 1 8 1 12.36 10.20 0.26 o 2 8 1 4.96 5.69 0.23 o 3 8 1 1.84 2.32 0.17 o 4 8 1 137.53 133.58 2.13 o -5 9 1 16.25 15.88 0.85 o -4 9 1 96.33 103.12 7.19 o -3 9 1 12.33 13.83 0.46 o -2 9 1 54.81 70.81 1.32 o -1 9 1 15.63 14.37 0.36 o 0 9 1 4.10 5.02 0.21 o 1 9 1 39.95 37.69 1.07 o 2 9 1 21.63 19.43 0.56 o 3 9 1 33.02 34.34 0.64 o 4 9 1 16.88 16.35 1.56 o -5 10 1 2.48 1.28 0.15 o -4 10 1 53.48 55.44 4.51 o -3 10 1 0.01 0.02 0.12 o -2 10 1 197.67 227.18 5.88 o -1 10 1 10.05 14.01 0.46 o 0 10 1 34.95 37.19 0.89 o 1 10 1 80.25 89.82 1.50 o 2 10 1 2.23 2.24 0.12 o 3 10 1 15.40 15.44 0.32 o -3 11 1 3.72 3.37 0.24 o -2 11 1 0.43 0.32 0.10 o -1 11 1 113.69 131.86 3.21 o 0 11 1 12.57 13.94 0.42 o 1 11 1 0.23 0.32 0.07 o 2 11 1 62.75 64.59 2.68 o -1 12 1 57.71 47.45 1.94 o 0 12 1 0.68 0.66 0.16 o -1 -12 2 9.40 6.86 1.02 o 0 -12 2 0.00 -0.02 0.06 o 1 -12 2 5.29 4.30 0.51 o 2 -12 2 33.99 26.08 15.28 o -3 -11 2 0.31 0.53 0.06 o -2 -11 2 24.71 27.62 0.56 o -1 -11 2 0.01 0.05 0.10 o 0 -11 2 4.94 6.73 0.59 o 1 -11 2 11.42 10.03 1.21 o 2 -11 2 3.22 4.97 0.42 o 3 -11 2 1.28 0.86 0.19 o -4 -10 2 9.01 8.59 0.32 o -3 -10 2 2.76 2.57 0.18 o -2 -10 2 162.92 167.91 3.34 o -1 -10 2 1.11 1.02 0.18 o 0 -10 2 7.32 5.24 0.30 o 1 -10 2 101.95 98.16 2.78 o 2 -10 2 16.00 19.14 1.07 o 3 -10 2 27.36 25.35 0.91 o 4 -10 2 9.64 12.62 0.64 o -5 -9 2 8.64 8.33 0.46 o -4 -9 2 4.41 4.23 0.22 o -3 -9 2 20.47 23.18 0.67 o -2 -9 2 25.66 23.60 1.02 o -1 -9 2 2.32 1.48 0.17 o 0 -9 2 21.92 26.55 1.01 o 1 -9 2 1.11 1.83 0.20 o 2 -9 2 36.23 32.52 1.39 o 3 -9 2 19.89 23.50 1.07 o 4 -9 2 7.74 9.27 0.40 o 5 -9 2 6.54 5.71 0.45 o -5 -8 2 26.67 24.36 1.52 o -4 -8 2 106.34 112.28 2.33 o -3 -8 2 74.19 70.71 2.29 o -2 -8 2 106.07 102.31 1.84 o -1 -8 2 36.33 36.27 1.16 o 0 -8 2 390.47 368.61 6.16 o 1 -8 2 10.38 11.00 0.43 o 2 -8 2 174.08 194.02 3.91 o 3 -8 2 32.39 28.54 1.16 o 4 -8 2 7.66 8.30 0.33 o 5 -8 2 28.96 28.39 0.78 o 6 -8 2 20.54 13.63 0.65 o -6 -7 2 10.56 9.50 0.89 o -5 -7 2 6.51 7.37 1.06 o -4 -7 2 139.78 137.27 3.89 o -3 -7 2 302.09 284.80 4.74 o -2 -7 2 359.95 380.18 6.85 o -1 -7 2 240.39 215.24 5.62 o 0 -7 2 17.96 22.47 0.74 o 1 -7 2 3.61 4.19 0.26 o 2 -7 2 118.80 127.02 1.97 o 3 -7 2 2.51 2.29 0.15 o 4 -7 2 0.90 0.92 0.12 o 5 -7 2 112.61 110.96 2.63 o 6 -7 2 29.62 30.92 1.39 o -6 -6 2 35.02 32.35 1.88 o -5 -6 2 175.83 165.65 4.68 o -4 -6 2 32.65 31.24 0.77 o -3 -6 2 172.93 189.70 2.68 o -2 -6 2 89.33 84.76 2.32 o -1 -6 2 21.33 19.67 0.89 o 0 -6 2 10.39 11.57 0.35 o 1 -6 2 398.93 458.91 12.78 o 2 -6 2 2.60 4.20 0.19 o 3 -6 2 1.87 2.57 0.13 o 4 -6 2 94.49 95.88 2.16 o 5 -6 2 156.12 151.54 6.05 o 6 -6 2 0.27 0.64 0.17 o -7 -5 2 3.45 3.07 0.28 o -6 -5 2 70.89 67.74 3.28 o -5 -5 2 0.10 0.20 0.14 o -4 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