#------------------------------------------------------------------------------ #$Date: 2024-03-23 05:05:47 +0200 (Sat, 23 Mar 2024) $ #$Revision: 290609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/24/2312458.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_2312458 _cell_angle_alpha 90.000 _cell_angle_beta 132.566 _cell_angle_gamma 90.000 _cell_length_a 12.8456 _cell_length_b 5.5803 _cell_length_c 16.7446 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7977 _cod_data_source_file vp3033Form_Isup2.hkl _cod_data_source_block Form_I _shelx_title ' isoindigo_211214_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.28 _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 1 0 0 5487.59 5996.55 350.47 o 2 0 0 44.06 39.28 1.76 o 3 0 0 1.13 2.13 0.22 o 4 0 0 42.71 48.11 3.12 o 5 0 0 289.35 300.93 19.19 o 6 0 0 9.26 10.76 0.69 o 7 0 0 0.36 0.83 0.42 o 8 0 0 402.92 426.26 18.44 o 9 0 0 108.13 108.45 5.21 o 10 0 0 0.22 0.19 0.23 o 11 0 0 6.87 8.28 0.72 o 1 1 0 1253.68 1164.81 55.03 o 2 1 0 104.53 97.54 4.18 o 3 1 0 17.23 15.85 0.96 o 4 1 0 176.92 179.40 6.35 o 5 1 0 189.01 193.35 7.73 o 6 1 0 0.25 0.12 0.18 o 7 1 0 1.26 1.52 0.38 o 8 1 0 23.45 27.59 2.06 o 9 1 0 79.36 82.08 6.26 o 10 1 0 5.83 5.97 0.47 o 11 1 0 0.64 0.53 0.15 o 0 2 0 300.98 290.35 24.60 o 1 2 0 370.04 381.37 14.64 o 2 2 0 383.94 365.09 12.13 o 3 2 0 496.60 465.32 18.80 o 4 2 0 22.36 26.60 1.66 o 5 2 0 65.92 76.27 5.26 o 6 2 0 19.51 21.61 2.09 o 7 2 0 5.75 6.71 0.80 o 8 2 0 2.34 4.12 0.66 o 9 2 0 0.98 1.18 0.22 o 10 2 0 11.35 10.95 0.63 o 11 2 0 0.26 0.04 0.10 o 1 3 0 798.09 802.44 23.77 o 2 3 0 122.96 122.53 3.18 o 3 3 0 10.81 19.14 1.77 o 4 3 0 110.15 129.85 8.54 o 5 3 0 61.37 64.60 4.27 o 6 3 0 17.08 15.04 1.29 o 7 3 0 4.73 2.84 0.48 o 8 3 0 56.84 52.90 3.04 o 9 3 0 1.00 1.61 0.24 o 10 3 0 0.21 0.09 0.13 o 0 4 0 34.12 43.60 3.34 o 1 4 0 189.22 191.77 6.99 o 2 4 0 1.73 2.45 0.42 o 3 4 0 9.99 9.55 0.88 o 4 4 0 35.70 37.26 2.79 o 5 4 0 2.68 3.43 0.59 o 6 4 0 35.82 36.64 2.32 o 7 4 0 32.37 31.87 2.90 o 8 4 0 12.78 12.18 0.82 o 9 4 0 3.28 2.97 0.37 o 1 5 0 11.04 10.69 0.98 o 2 5 0 62.16 64.94 2.73 o 3 5 0 10.48 10.87 1.23 o 4 5 0 30.52 34.11 2.14 o 5 5 0 5.78 4.99 1.04 o 6 5 0 28.81 33.68 2.03 o 7 5 0 40.13 43.00 3.23 o 8 5 0 0.02 0.02 0.16 o 0 6 0 4.70 4.07 0.73 o 1 6 0 27.19 26.41 2.88 o 2 6 0 36.36 33.02 2.09 o 3 6 0 23.26 23.48 1.47 o 4 6 0 20.86 20.77 1.31 o 5 6 0 1.74 2.29 0.46 o 6 6 0 8.86 6.10 0.67 o -12 1 1 2.55 2.23 0.29 o -11 1 1 10.91 10.56 0.70 o -10 1 1 18.95 16.70 0.91 o -9 1 1 0.01 0.51 0.30 o -8 1 1 86.23 100.24 7.08 o -7 1 1 77.81 88.15 3.51 o -6 1 1 8.79 5.45 0.45 o -5 1 1 313.61 374.40 16.18 o -4 1 1 2078.76 2125.15 71.90 o -3 1 1 280.27 249.49 8.54 o -2 1 1 64.96 62.85 2.19 o -1 1 1 159.70 140.73 8.34 o 0 1 1 1484.63 1374.00 50.15 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o -4 3 1 238.35 266.74 16.49 o -3 3 1 3.06 2.83 0.28 o -2 3 1 13.85 11.40 0.47 o -1 3 1 91.40 92.98 2.69 o 0 3 1 91.08 81.25 2.38 o 1 3 1 557.14 520.75 12.66 o 2 3 1 105.47 114.44 4.51 o 3 3 1 11.16 13.39 0.97 o 4 3 1 5.38 8.34 1.16 o 5 3 1 14.82 14.73 1.80 o 6 3 1 2.97 4.86 1.04 o 7 3 1 5.04 5.91 0.71 o 8 3 1 2.48 1.94 0.36 o 9 3 1 2.44 2.97 0.29 o -9 4 1 30.03 33.32 1.89 o -8 4 1 6.80 10.24 1.35 o -7 4 1 6.24 7.68 0.90 o -6 4 1 15.59 18.24 1.45 o -5 4 1 64.25 76.29 3.97 o -4 4 1 5.67 5.97 0.70 o -3 4 1 195.39 199.87 12.75 o -2 4 1 4.41 3.61 0.41 o -1 4 1 44.02 49.26 2.11 o 0 4 1 2.42 1.41 0.33 o 1 4 1 14.38 17.56 1.23 o 2 4 1 47.08 47.78 2.09 o 3 4 1 14.04 13.09 1.90 o 4 4 1 131.88 138.77 9.22 o 5 4 1 21.16 21.39 2.22 o 6 4 1 21.87 22.83 1.65 o 7 4 1 1.51 1.08 0.51 o 8 4 1 0.96 1.30 0.32 o 9 4 1 4.93 4.63 0.59 o -8 5 1 48.52 46.18 1.89 o -7 5 1 42.54 44.16 3.41 o -6 5 1 20.26 22.63 1.57 o -5 5 1 1.82 1.85 0.43 o -4 5 1 21.92 21.72 1.58 o -3 5 1 81.35 85.61 4.31 o -2 5 1 1.60 2.70 0.46 o -1 5 1 20.48 21.04 1.22 o 0 5 1 0.04 0.04 0.17 o 1 5 1 47.89 49.18 2.74 o 2 5 1 0.12 0.24 0.19 o 3 5 1 51.76 54.62 3.01 o 4 5 1 8.85 10.91 1.09 o 5 5 1 0.16 0.28 0.26 o 6 5 1 13.25 12.53 1.00 o 7 5 1 1.01 0.99 0.25 o -6 6 1 0.00 0.05 0.12 o -5 6 1 0.90 1.18 0.39 o -4 6 1 20.77 23.07 1.46 o -3 6 1 12.84 12.86 1.00 o -2 6 1 0.10 0.11 0.21 o -1 6 1 9.67 8.42 0.76 o 0 6 1 44.62 41.16 2.85 o 1 6 1 38.77 31.65 2.85 o 2 6 1 0.12 0.08 0.19 o 3 6 1 30.50 31.99 1.81 o 4 6 1 10.48 11.37 0.84 o 5 6 1 1.24 0.89 0.27 o -12 0 2 5.93 5.38 0.55 o -11 0 2 1.42 1.17 0.37 o -10 0 2 22.00 24.30 1.76 o -9 0 2 41.71 48.46 2.70 o -8 0 2 44.06 45.16 2.50 o -7 0 2 34.92 34.31 1.93 o -6 0 2 10.49 7.14 0.47 o -5 0 2 534.78 571.32 45.09 o -4 0 2 396.81 406.45 24.01 o -3 0 2 78.68 76.15 3.69 o -2 0 2 50.48 59.59 3.58 o -1 0 2 5543.22 5449.90 225.14 o 0 0 2 1504.11 1505.19 88.11 o 1 0 2 7355.41 7680.72 317.19 o 2 0 2 4107.23 3523.54 206.37 o 3 0 2 644.58 642.48 38.07 o 4 0 2 404.10 455.13 12.85 o 5 0 2 372.98 384.43 79.10 o 6 0 2 0.02 0.34 0.18 o 7 0 2 122.83 136.78 9.28 o 8 0 2 84.94 93.89 4.67 o 9 0 2 33.36 33.86 2.93 o 10 0 2 1.03 0.83 0.24 o -12 1 2 4.64 4.63 0.40 o -11 1 2 12.82 12.22 0.82 o -10 1 2 3.77 4.30 0.45 o -9 1 2 3.00 3.43 0.54 o -8 1 2 105.52 115.82 6.08 o -7 1 2 180.29 218.03 7.86 o -6 1 2 294.08 312.65 8.44 o -5 1 2 74.90 90.68 2.93 o -4 1 2 1945.94 1945.37 56.57 o -3 1 2 397.56 395.12 17.00 o -2 1 2 706.99 657.88 27.21 o -1 1 2 3011.84 3122.56 182.59 o 0 1 2 1188.01 1100.39 64.56 o 1 1 2 112.75 82.13 4.52 o 2 1 2 8.51 8.04 0.87 o 3 1 2 161.10 182.81 5.44 o 4 1 2 561.74 557.84 28.13 o 5 1 2 2.20 1.92 0.34 o 6 1 2 0.02 0.41 0.27 o 7 1 2 32.29 31.70 2.08 o 8 1 2 13.26 16.00 1.39 o 9 1 2 3.69 4.72 1.10 o 10 1 2 3.70 2.65 0.27 o -12 2 2 0.04 0.07 0.15 o -11 2 2 7.92 8.30 0.82 o -10 2 2 0.01 0.08 0.14 o -9 2 2 2.75 2.09 0.28 o -8 2 2 0.58 1.19 0.24 o -7 2 2 199.55 227.48 13.98 o -6 2 2 141.77 158.57 10.13 o -5 2 2 191.12 235.83 10.19 o -4 2 2 4.85 10.09 0.98 o -3 2 2 0.35 0.58 0.22 o -2 2 2 561.13 530.32 17.84 o -1 2 2 124.43 115.61 4.64 o 0 2 2 1.05 1.46 0.29 o 1 2 2 10.57 9.89 0.57 o 2 2 2 1303.77 1382.57 67.17 o 3 2 2 295.08 298.69 10.17 o 4 2 2 196.97 226.00 9.99 o 5 2 2 13.83 17.10 1.81 o 6 2 2 14.38 15.35 1.19 o 7 2 2 23.32 33.26 2.10 o 8 2 2 12.87 15.24 1.25 o 9 2 2 0.41 0.33 0.15 o 10 2 2 0.12 0.15 0.10 o -11 3 2 13.95 11.63 0.77 o -10 3 2 15.38 14.32 1.23 o -9 3 2 29.82 29.17 1.86 o -8 3 2 0.67 0.73 0.24 o -7 3 2 0.99 1.02 0.31 o -6 3 2 189.99 202.86 23.10 o -5 3 2 1.89 2.47 0.61 o -4 3 2 40.26 39.95 3.09 o -3 3 2 0.39 0.62 0.12 o -2 3 2 249.53 240.14 6.95 o -1 3 2 54.46 47.92 1.68 o 0 3 2 644.94 704.24 20.73 o 1 3 2 76.71 82.75 2.45 o 2 3 2 6.29 8.34 1.01 o 3 3 2 168.17 158.79 10.06 o 4 3 2 59.03 67.57 4.76 o 5 3 2 59.56 64.73 4.84 o 6 3 2 119.44 121.07 7.53 o 7 3 2 37.43 31.58 1.90 o 8 3 2 0.09 0.06 0.12 o 9 3 2 9.54 7.95 0.99 o -10 4 2 6.82 6.13 0.53 o -9 4 2 23.54 26.00 1.64 o -8 4 2 31.29 34.04 3.00 o -7 4 2 30.78 34.15 1.80 o -6 4 2 6.10 6.00 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709.15 60.58 o 0 2 3 54.47 51.23 2.63 o 1 2 3 292.16 297.47 10.57 o 2 2 3 25.35 23.00 1.05 o 3 2 3 120.11 114.26 5.61 o 4 2 3 3.21 2.44 1.63 o 5 2 3 44.35 55.23 4.04 o 6 2 3 4.14 3.78 0.57 o 7 2 3 1.33 1.87 0.46 o 8 2 3 3.08 3.32 0.51 o 9 2 3 5.63 5.49 0.37 o -11 3 3 16.98 14.14 0.97 o -10 3 3 9.88 8.08 0.65 o -9 3 3 47.77 45.44 2.56 o -8 3 3 0.00 0.09 0.16 o -7 3 3 31.54 34.98 2.40 o -6 3 3 23.59 27.01 2.79 o -5 3 3 7.26 10.35 0.91 o -4 3 3 5.28 4.63 0.54 o -3 3 3 390.14 391.22 10.45 o -2 3 3 0.30 0.81 0.13 o -1 3 3 276.96 283.55 9.31 o 0 3 3 126.86 131.53 3.83 o 1 3 3 1.34 0.64 0.17 o 2 3 3 121.89 107.45 7.12 o 3 3 3 125.06 113.13 7.48 o 4 3 3 16.89 17.50 3.16 o 5 3 3 1.90 3.35 0.74 o 6 3 3 7.72 9.80 1.26 o 7 3 3 0.32 0.46 0.21 o 8 3 3 0.85 1.24 0.29 o -10 4 3 16.78 18.29 1.18 o -9 4 3 14.46 14.56 1.16 o -8 4 3 3.99 4.48 0.95 o -7 4 3 56.98 58.63 3.30 o -6 4 3 53.32 59.01 4.68 o -5 4 3 15.22 14.04 2.01 o -4 4 3 8.69 8.20 0.88 o -3 4 3 0.18 0.90 1.06 o -2 4 3 18.83 20.50 2.03 o -1 4 3 61.65 60.35 2.54 o 0 4 3 67.73 66.76 3.42 o 1 4 3 0.00 0.07 0.19 o 2 4 3 8.79 8.68 0.83 o 3 4 3 3.20 2.79 0.65 o 4 4 3 39.67 47.97 3.89 o 5 4 3 133.29 147.00 9.75 o 6 4 3 2.03 3.06 0.51 o 7 4 3 1.73 1.85 0.49 o 8 4 3 2.44 2.61 0.41 o -9 5 3 0.54 0.35 0.20 o -8 5 3 0.26 0.09 0.20 o -7 5 3 8.08 10.18 1.35 o -6 5 3 0.52 0.12 0.29 o -5 5 3 21.30 21.50 2.28 o -4 5 3 202.70 212.03 13.72 o -3 5 3 96.53 105.08 5.24 o -2 5 3 25.58 24.05 1.34 o -1 5 3 6.64 6.12 0.73 o 0 5 3 7.29 7.44 0.63 o 1 5 3 24.92 24.47 1.65 o 2 5 3 78.98 75.17 6.84 o 3 5 3 3.88 3.99 0.77 o 4 5 3 56.01 58.71 4.32 o 5 5 3 0.00 0.18 0.20 o 6 5 3 1.09 1.18 0.33 o -7 6 3 4.26 3.99 0.39 o -6 6 3 3.14 3.37 0.49 o -5 6 3 0.18 -0.04 0.25 o -4 6 3 21.86 21.44 1.41 o -3 6 3 3.12 2.68 0.44 o -2 6 3 0.34 0.24 0.20 o -1 6 3 3.57 3.38 0.45 o 0 6 3 6.99 6.40 0.72 o 1 6 3 4.98 5.44 0.85 o 2 6 3 0.12 0.32 0.17 o 3 6 3 0.00 0.15 0.13 o 4 6 3 1.84 1.39 0.31 o -13 0 4 12.21 12.37 0.88 o -12 0 4 31.89 31.81 1.96 o -11 0 4 68.82 72.42 3.86 o -10 0 4 235.45 235.73 10.66 o -9 0 4 28.01 30.17 1.53 o -8 0 4 34.81 30.54 1.78 o -7 0 4 160.13 168.60 6.83 o -6 0 4 725.81 741.41 43.97 o -5 0 4 367.22 355.49 21.06 o -4 0 4 6681.82 7428.79 434.25 o -3 0 4 1153.06 953.58 55.85 o -2 0 4 1346.06 1267.22 52.34 o -1 0 4 1505.43 1293.11 87.61 o 0 0 4 9.53 8.35 0.77 o 1 0 4 90.77 96.26 10.92 o 2 0 4 312.68 307.79 12.01 o 3 0 4 422.18 404.35 13.22 o 4 0 4 542.35 512.48 87.45 o 5 0 4 105.92 100.41 16.43 o 6 0 4 79.82 64.76 13.04 o 7 0 4 41.48 46.20 3.85 o 8 0 4 1.16 2.44 0.65 o 9 0 4 5.39 4.87 0.49 o -13 1 4 0.17 0.18 0.23 o -12 1 4 3.55 3.05 0.37 o -11 1 4 0.24 0.19 0.21 o -10 1 4 20.73 17.21 0.96 o -9 1 4 0.02 0.17 0.12 o -8 1 4 116.89 120.07 3.45 o -7 1 4 16.21 17.52 0.83 o -6 1 4 21.10 22.14 0.77 o -5 1 4 24.91 18.02 2.75 o -4 1 4 2843.86 3098.32 181.45 o -3 1 4 8926.45 9266.54 1107.42 o -2 1 4 1646.37 1577.49 92.39 o -1 1 4 547.75 528.16 18.00 o 0 1 4 401.91 353.06 15.84 o 1 1 4 109.51 90.57 2.91 o 2 1 4 3.37 5.22 0.36 o 3 1 4 125.97 132.92 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