#------------------------------------------------------------------------------ #$Date: 2023-07-01 04:50:08 +0300 (Sat, 01 Jul 2023) $ #$Revision: 284741 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022805.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_2022805 _cell_angle_alpha 90.000 _cell_angle_beta 94.448 _cell_angle_gamma 90.000 _cell_length_a 8.5663 _cell_length_b 11.2143 _cell_length_c 9.1635 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.6989 _cod_data_source_file jy2032IIsup3.hkl _cod_data_source_block II _shelx_title ' IM2671C_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.56 _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 1029.39 1035.03 11.09 o 2 0 0 67.83 55.69 0.68 o 3 0 0 1515.25 1611.50 13.56 o 4 0 0 46.48 35.86 0.68 o 5 0 0 7.41 7.45 0.39 o 6 0 0 2534.17 2647.55 22.42 o 7 0 0 79.42 81.24 1.62 o 8 0 0 212.20 208.88 4.41 o 9 0 0 30.70 30.37 1.62 o 10 0 0 123.75 133.54 4.50 o 11 0 0 0.22 -0.48 0.80 o 12 0 0 46.08 48.61 5.36 o 1 1 0 546.15 542.40 3.39 o 2 1 0 2146.22 2149.58 19.75 o 3 1 0 5.55 10.66 0.26 o 4 1 0 22.58 23.57 0.35 o 5 1 0 27.95 30.38 0.47 o 6 1 0 2.36 1.97 0.17 o 7 1 0 87.99 85.74 1.03 o 8 1 0 43.52 44.50 0.97 o 9 1 0 3.17 3.25 0.52 o 10 1 0 41.36 40.09 1.79 o 11 1 0 0.86 0.34 0.61 o 12 1 0 0.22 -0.65 0.65 o 0 2 0 167.21 191.87 2.71 o 1 2 0 447.62 425.71 2.62 o 2 2 0 1161.19 1083.90 6.51 o 3 2 0 8.18 8.52 0.22 o 4 2 0 144.34 154.88 1.24 o 5 2 0 27.34 28.51 0.50 o 6 2 0 6.35 4.74 0.25 o 7 2 0 148.36 153.02 1.78 o 8 2 0 3.33 2.74 0.34 o 9 2 0 307.24 299.04 3.81 o 10 2 0 43.05 41.19 1.65 o 11 2 0 30.60 29.31 2.32 o 12 2 0 16.36 13.68 1.75 o 1 3 0 0.33 1.01 0.13 o 2 3 0 12.53 14.77 0.24 o 3 3 0 22.26 27.94 0.39 o 4 3 0 3.28 3.48 0.19 o 5 3 0 6.30 11.33 0.34 o 6 3 0 53.91 58.71 0.84 o 7 3 0 247.14 247.93 2.53 o 8 3 0 15.11 13.87 0.66 o 9 3 0 0.02 0.58 0.31 o 10 3 0 28.53 25.61 1.46 o 11 3 0 5.67 5.31 0.95 o 0 4 0 33.40 26.00 0.60 o 1 4 0 75.32 78.09 0.69 o 2 4 0 2775.84 2981.68 21.30 o 3 4 0 9.32 13.94 0.29 o 4 4 0 0.04 0.53 0.16 o 5 4 0 43.32 51.80 0.71 o 6 4 0 100.97 111.38 1.42 o 7 4 0 13.49 12.50 0.74 o 8 4 0 683.23 685.35 6.21 o 9 4 0 2.59 2.23 0.44 o 10 4 0 45.32 43.15 1.45 o 11 4 0 1.77 0.36 0.64 o 1 5 0 53.46 63.13 0.70 o 2 5 0 10.35 14.23 0.28 o 3 5 0 1685.73 1836.06 10.66 o 4 5 0 0.05 0.00 0.09 o 5 5 0 7.64 5.60 0.30 o 6 5 0 88.57 94.73 1.50 o 7 5 0 92.08 97.51 1.42 o 8 5 0 56.80 56.94 1.40 o 9 5 0 570.41 578.03 6.26 o 10 5 0 3.39 2.26 0.58 o 11 5 0 64.76 74.98 2.59 o 0 6 0 0.79 3.84 0.52 o 1 6 0 267.92 279.75 2.20 o 2 6 0 394.77 415.92 2.93 o 3 6 0 0.55 0.30 0.11 o 4 6 0 147.12 147.89 1.76 o 5 6 0 1.91 1.01 0.20 o 6 6 0 1.84 2.74 0.31 o 7 6 0 2.92 4.77 0.42 o 8 6 0 51.98 47.21 1.19 o 9 6 0 5.35 5.96 0.62 o 10 6 0 1.71 2.10 0.50 o 11 6 0 28.36 28.91 2.64 o 1 7 0 18.07 24.14 0.47 o 2 7 0 385.42 402.91 3.02 o 3 7 0 40.63 47.26 0.68 o 4 7 0 2.42 2.42 0.23 o 5 7 0 105.56 106.74 1.42 o 6 7 0 182.47 180.67 2.07 o 7 7 0 12.41 13.32 0.63 o 8 7 0 321.43 322.50 4.07 o 9 7 0 9.43 10.55 0.87 o 10 7 0 4.98 4.07 0.69 o 0 8 0 814.59 731.41 8.09 o 1 8 0 66.60 63.84 0.98 o 2 8 0 0.12 0.07 0.13 o 3 8 0 20.52 20.30 0.60 o 4 8 0 81.28 73.29 1.03 o 5 8 0 131.83 126.69 1.73 o 6 8 0 76.70 69.49 1.31 o 7 8 0 0.72 0.56 0.28 o 8 8 0 27.57 30.65 1.24 o 9 8 0 2.85 2.17 0.53 o 10 8 0 5.75 6.93 0.81 o 1 9 0 1327.07 1313.51 9.86 o 2 9 0 50.64 51.65 0.91 o 3 9 0 23.89 22.50 0.74 o 4 9 0 17.56 12.36 0.63 o 5 9 0 71.60 50.69 1.27 o 6 9 0 23.43 29.08 1.00 o 7 9 0 129.51 120.65 2.10 o 8 9 0 8.04 8.80 0.80 o 9 9 0 0.12 0.33 0.91 o 10 9 0 2.78 2.57 0.84 o 0 10 0 717.56 667.03 7.79 o 1 10 0 0.91 0.78 0.22 o 2 10 0 64.87 62.59 1.41 o 3 10 0 31.05 28.85 0.86 o 4 10 0 25.48 27.79 1.19 o 5 10 0 17.71 15.93 0.81 o 6 10 0 133.74 124.88 2.12 o 7 10 0 3.10 2.40 0.53 o 8 10 0 17.62 19.61 1.24 o 9 10 0 15.41 13.34 1.19 o 1 11 0 80.28 78.38 1.60 o 2 11 0 22.28 21.29 0.83 o 3 11 0 3.74 4.01 0.57 o 4 11 0 101.91 96.13 2.01 o 5 11 0 7.75 4.93 0.54 o 6 11 0 0.62 0.72 0.34 o 7 11 0 5.21 4.61 0.71 o 8 11 0 104.48 106.42 3.47 o 0 12 0 14.70 14.34 0.95 o 1 12 0 62.57 63.72 1.30 o 2 12 0 1.89 1.02 0.30 o 3 12 0 74.87 73.76 1.55 o 4 12 0 7.64 6.01 0.67 o 5 12 0 10.13 8.37 0.69 o 6 12 0 0.01 0.06 0.38 o 7 12 0 10.47 10.88 0.98 o 8 12 0 8.03 3.35 2.01 o 1 13 0 23.98 26.73 1.04 o 2 13 0 0.44 0.06 0.34 o 3 13 0 123.33 142.66 2.35 o 4 13 0 2.85 3.48 0.52 o 5 13 0 19.83 17.52 1.09 o 6 13 0 27.84 29.27 1.53 o 0 14 0 0.52 -0.17 0.50 o 1 14 0 28.05 26.82 1.09 o 2 14 0 264.13 271.90 3.57 o 3 14 0 61.31 61.15 1.98 o 4 14 0 7.76 4.62 0.57 o 5 14 0 8.50 7.96 0.78 o 1 15 0 7.98 8.14 0.76 o 2 15 0 0.09 0.27 0.45 o 3 15 0 6.72 8.26 0.78 o 4 15 0 0.99 1.84 0.66 o 0 16 0 17.01 16.22 1.67 o -12 1 1 0.01 -0.64 0.64 o -11 1 1 49.32 43.59 2.23 o -10 1 1 31.63 28.94 1.66 o -9 1 1 4.65 4.76 0.70 o -8 1 1 2.35 1.99 0.32 o -7 1 1 11.77 14.09 0.52 o -6 1 1 74.79 81.03 0.89 o -5 1 1 94.96 95.79 0.97 o -4 1 1 6.19 6.77 0.23 o -3 1 1 3.99 6.37 0.22 o -2 1 1 1252.27 1269.77 8.20 o -1 1 1 6.44 6.72 0.12 o 0 1 1 690.08 671.07 4.48 o 1 1 1 733.46 759.87 4.89 o 2 1 1 405.48 408.87 2.57 o 3 1 1 142.56 172.96 1.27 o 4 1 1 221.71 224.96 1.66 o 5 1 1 80.36 87.33 0.89 o 6 1 1 10.27 9.16 0.34 o 7 1 1 1.30 1.57 0.24 o 8 1 1 38.80 37.48 1.16 o 9 1 1 40.01 38.65 1.24 o 10 1 1 2.42 1.36 0.44 o 11 1 1 5.61 3.99 1.06 o 12 1 1 9.86 9.77 2.18 o -12 2 1 0.01 0.53 0.83 o -11 2 1 7.73 9.62 1.35 o -10 2 1 9.32 8.64 1.02 o -9 2 1 458.32 468.13 5.22 o -8 2 1 57.28 54.47 1.06 o -7 2 1 644.31 664.56 5.12 o -6 2 1 0.06 0.18 0.12 o -5 2 1 96.22 90.40 0.90 o -4 2 1 136.70 138.17 1.13 o -3 2 1 1189.30 1193.61 7.79 o -2 2 1 252.68 259.27 1.79 o -1 2 1 22590.40 19032.82 257.92 o 0 2 1 596.40 621.63 4.24 o 1 2 1 1401.60 1343.10 9.74 o 2 2 1 657.37 705.72 4.48 o 3 2 1 60.31 52.85 0.53 o 4 2 1 14.97 19.33 0.34 o 5 2 1 1578.19 1724.68 10.46 o 6 2 1 39.10 43.93 0.69 o 7 2 1 331.54 327.50 3.08 o 8 2 1 0.82 0.79 0.28 o 9 2 1 11.93 12.51 0.75 o 10 2 1 3.86 4.10 0.64 o 11 2 1 11.35 9.97 1.45 o 12 2 1 1.16 -1.05 1.05 o -12 3 1 18.64 22.77 2.48 o -11 3 1 6.44 6.37 0.98 o -10 3 1 99.27 102.39 3.44 o -9 3 1 130.88 128.53 2.01 o -8 3 1 0.17 0.62 0.27 o -7 3 1 9.27 9.48 0.60 o -6 3 1 0.26 -0.06 0.12 o -5 3 1 2.26 0.58 0.13 o -4 3 1 577.07 644.42 5.63 o -3 3 1 376.61 360.99 2.62 o -2 3 1 978.61 967.57 6.07 o -1 3 1 58.64 62.83 0.60 o 0 3 1 68.51 66.85 0.62 o 1 3 1 913.27 947.04 5.69 o 2 3 1 1621.63 1644.09 10.15 o 3 3 1 6.16 7.02 0.29 o 4 3 1 226.03 219.19 1.72 o 5 3 1 74.81 73.39 0.79 o 6 3 1 4.56 5.78 0.29 o 7 3 1 193.67 204.51 2.22 o 8 3 1 552.15 552.24 5.11 o 9 3 1 0.00 -0.08 0.31 o 10 3 1 21.93 22.74 1.35 o 11 3 1 18.13 17.29 1.32 o -11 4 1 0.30 0.55 0.64 o -10 4 1 111.69 108.17 2.86 o -9 4 1 25.06 24.42 1.00 o -8 4 1 83.31 89.48 1.58 o -7 4 1 64.20 66.05 1.17 o -6 4 1 0.54 1.37 0.23 o -5 4 1 1.98 2.04 0.20 o -4 4 1 17.16 21.59 0.44 o -3 4 1 42.89 41.89 0.67 o -2 4 1 158.44 190.17 1.40 o -1 4 1 60.85 58.82 0.72 o 0 4 1 158.09 171.86 1.87 o 1 4 1 143.93 176.58 1.29 o 2 4 1 0.00 0.31 0.09 o 3 4 1 2.58 4.86 0.21 o 4 4 1 1.11 0.06 0.10 o 5 4 1 13.97 9.54 0.35 o 6 4 1 76.96 71.84 1.11 o 7 4 1 49.80 46.36 0.95 o 8 4 1 232.95 221.97 2.63 o 9 4 1 67.22 59.67 1.46 o 10 4 1 0.85 0.50 0.40 o 11 4 1 2.26 0.50 0.56 o -11 5 1 0.54 0.09 0.77 o -10 5 1 6.69 5.80 0.72 o -9 5 1 144.92 145.71 2.29 o -8 5 1 41.47 39.96 1.07 o -7 5 1 41.15 44.90 0.97 o -6 5 1 55.70 54.24 0.95 o -5 5 1 37.11 39.26 0.65 o -4 5 1 14.66 16.77 0.43 o -3 5 1 171.57 181.46 1.49 o -2 5 1 0.58 1.03 0.14 o -1 5 1 372.74 411.56 2.72 o 0 5 1 146.83 164.70 1.38 o 1 5 1 93.31 93.34 0.85 o 2 5 1 107.69 119.35 1.06 o 3 5 1 87.16 98.68 0.96 o 4 5 1 23.15 15.53 0.42 o 5 5 1 16.71 12.26 0.48 o 6 5 1 75.70 72.21 1.17 o 7 5 1 414.15 395.74 3.68 o 8 5 1 2.89 2.42 0.37 o 9 5 1 11.80 10.11 0.71 o 10 5 1 50.96 52.84 1.63 o 11 5 1 4.54 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9 1 13.91 15.18 0.57 o 3 9 1 29.41 27.51 0.77 o 4 9 1 44.18 44.30 0.96 o 5 9 1 58.45 54.44 1.23 o 6 9 1 9.62 8.01 0.62 o 7 9 1 1.64 1.82 0.39 o 8 9 1 0.49 -0.08 0.42 o 9 9 1 0.79 0.80 0.63 o -9 10 1 4.69 5.05 0.97 o -8 10 1 0.07 -0.14 0.46 o -7 10 1 62.85 57.36 1.68 o -6 10 1 84.97 78.69 2.05 o -5 10 1 58.18 51.94 1.24 o -4 10 1 164.09 159.41 2.11 o -3 10 1 69.30 69.55 1.26 o -2 10 1 133.67 135.59 1.82 o -1 10 1 645.61 628.17 5.25 o 0 10 1 50.77 47.67 0.93 o 1 10 1 8.24 8.17 0.47 o 2 10 1 28.61 29.62 0.82 o 3 10 1 21.91 15.22 0.74 o 4 10 1 140.62 130.71 2.01 o 5 10 1 49.33 42.49 1.14 o 6 10 1 2.59 1.75 0.40 o 7 10 1 4.89 5.99 0.62 o 8 10 1 1.65 2.36 0.82 o 9 10 1 27.22 33.49 2.00 o -8 11 1 0.35 -0.07 0.49 o -7 11 1 0.31 0.05 0.46 o -6 11 1 35.31 29.21 1.41 o -5 11 1 0.53 0.93 0.33 o -4 11 1 7.34 9.33 0.66 o -3 11 1 0.01 -0.24 0.24 o -2 11 1 115.71 114.24 1.74 o -1 11 1 26.70 26.49 0.95 o 0 11 1 489.39 471.26 4.28 o 1 11 1 14.15 12.80 0.59 o 2 11 1 0.01 0.35 0.30 o 3 11 1 34.83 32.70 1.03 o 4 11 1 127.51 106.36 1.86 o 5 11 1 2.49 2.77 0.43 o 6 11 1 96.55 86.43 1.84 o 7 11 1 26.37 24.66 1.37 o 8 11 1 33.01 33.82 2.00 o -8 12 1 4.55 3.48 1.08 o -7 12 1 67.56 62.34 1.87 o -6 12 1 13.02 11.98 1.16 o -5 12 1 0.32 0.07 0.36 o -4 12 1 29.27 27.27 1.11 o -3 12 1 121.94 126.81 1.96 o -2 12 1 8.83 8.60 0.58 o -1 12 1 105.77 100.80 1.73 o 0 12 1 56.56 55.29 1.25 o 1 12 1 281.62 279.19 3.00 o 2 12 1 129.78 130.28 1.93 o 3 12 1 0.96 0.50 0.34 o 4 12 1 14.50 16.03 0.87 o 5 12 1 0.00 0.34 0.38 o 6 12 1 1.97 1.88 0.75 o 7 12 1 142.46 152.60 3.81 o -7 13 1 0.04 -0.26 0.83 o -6 13 1 16.28 15.31 1.14 o -5 13 1 1.40 2.87 0.65 o -4 13 1 3.09 3.12 0.57 o -3 13 1 12.06 10.26 0.74 o -2 13 1 1.05 1.37 0.35 o -1 13 1 0.92 0.43 0.32 o 0 13 1 0.98 0.59 0.31 o 1 13 1 1.34 0.44 0.31 o 2 13 1 1.87 1.63 0.42 o 3 13 1 77.15 67.09 1.83 o 4 13 1 11.67 10.92 0.79 o 5 13 1 6.66 7.50 0.72 o 6 13 1 4.60 2.10 0.64 o -5 14 1 5.62 5.09 0.93 o -4 14 1 0.84 0.51 0.46 o -3 14 1 0.31 -0.41 0.41 o -2 14 1 24.00 25.50 1.03 o -1 14 1 43.12 44.22 1.24 o 0 14 1 26.50 25.91 1.14 o 1 14 1 5.05 4.46 0.54 o 2 14 1 25.31 25.44 1.14 o 3 14 1 1.30 1.43 0.47 o 4 14 1 36.98 37.86 1.59 o 5 14 1 0.04 0.00 0.58 o -4 15 1 75.41 88.14 3.79 o -3 15 1 15.17 15.34 1.05 o -2 15 1 1.27 1.57 0.52 o -1 15 1 3.78 3.86 0.65 o 0 15 1 18.38 16.86 1.00 o 1 15 1 1.23 1.41 0.62 o 2 15 1 84.30 99.44 2.12 o 3 15 1 0.22 -0.07 0.50 o 4 15 1 4.08 4.30 1.12 o -12 0 2 11.45 10.74 1.90 o -11 0 2 5.36 5.55 1.84 o -10 0 2 312.34 328.26 8.18 o -9 0 2 70.12 70.66 2.07 o -8 0 2 936.46 953.69 12.10 o -7 0 2 0.00 0.29 0.19 o -6 0 2 144.38 143.67 1.98 o -5 0 2 117.36 118.45 1.54 o -4 0 2 12.27 6.93 0.31 o -3 0 2 272.64 245.15 3.25 o -2 0 2 37853.75 30875.51 607.89 o -1 0 2 580.36 584.92 4.68 o 0 0 2 257.61 213.98 2.10 o 1 0 2 1383.44 1437.32 12.91 o 2 0 2 100.18 113.79 1.59 o 3 0 2 17.32 17.06 0.43 o 4 0 2 4999.49 5633.78 70.86 o 5 0 2 0.75 2.35 0.21 o 6 0 2 27.73 23.20 0.74 o 7 0 2 36.93 42.01 1.19 o 8 0 2 199.10 185.08 4.09 o 9 0 2 84.62 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