#------------------------------------------------------------------------------ #$Date: 2020-03-28 08:19:19 +0200 (Sat, 28 Mar 2020) $ #$Revision: 249819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/33/2243329.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_2243329 _cell_angle_alpha 66.174 _cell_angle_beta 80.225 _cell_angle_gamma 71.803 _cell_length_a 7.1676 _cell_length_b 9.1175 _cell_length_c 10.1554 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file yk2127Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.40 _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 5292.09 5384.99 20.79 o 2 0 0 72.20 56.36 1.78 o 3 0 0 1055.06 1164.68 4.59 o 4 0 0 0.72 1.51 1.04 o 5 0 0 17.05 25.98 1.16 o 6 0 0 153.98 129.80 2.85 o 7 0 0 54.27 48.65 1.43 o 8 0 0 3.48 3.14 1.05 o -8 1 0 0.28 1.02 1.08 o -7 1 0 78.89 71.30 1.32 o -6 1 0 273.15 258.12 6.35 o -5 1 0 199.62 196.74 2.92 o -4 1 0 136.48 101.22 3.74 o -3 1 0 9.36 11.46 1.65 o -2 1 0 512.29 474.71 4.40 o -1 1 0 73.58 81.37 3.02 o 1 1 0 381.92 427.53 6.32 o 2 1 0 1307.07 1411.79 12.16 o 3 1 0 4.06 7.84 1.06 o 4 1 0 0.01 1.97 0.88 o 5 1 0 125.33 139.74 1.94 o 6 1 0 91.64 86.28 1.35 o 7 1 0 291.76 278.38 4.38 o 8 1 0 35.09 36.74 1.38 o -7 2 0 23.23 25.36 1.03 o -6 2 0 118.77 108.37 4.45 o -5 2 0 174.28 176.90 4.47 o -4 2 0 3.57 6.63 1.09 o -3 2 0 612.53 689.44 4.23 o -2 2 0 511.41 604.55 4.25 o -1 2 0 38.60 45.24 2.21 o 0 2 0 5018.49 5698.57 15.23 o 1 2 0 2868.72 2924.74 143.97 o 2 2 0 13.67 9.43 1.01 o 3 2 0 868.69 824.05 25.57 o 4 2 0 48.49 56.54 1.27 o 5 2 0 17.52 16.86 1.05 o 6 2 0 16.16 17.63 1.14 o 7 2 0 0.13 1.69 1.07 o 8 2 0 19.35 21.45 1.27 o -7 3 0 0.22 1.37 0.98 o -6 3 0 16.38 17.50 0.97 o -5 3 0 10.97 9.46 1.63 o -4 3 0 138.01 141.77 2.10 o -3 3 0 512.21 535.54 3.54 o -2 3 0 267.80 242.68 2.45 o -1 3 0 607.43 543.48 3.65 o 0 3 0 15.34 12.18 1.39 o 1 3 0 171.03 184.43 7.09 o 2 3 0 25.72 30.86 0.87 o 3 3 0 0.36 4.40 0.77 o 4 3 0 59.92 54.49 1.27 o 5 3 0 205.18 202.48 8.63 o 6 3 0 2.78 3.65 0.88 o 7 3 0 0.52 0.39 1.54 o 8 3 0 0.33 1.20 1.65 o -6 4 0 13.30 15.52 0.90 o -5 4 0 67.16 65.47 1.50 o -4 4 0 254.39 270.53 2.64 o -3 4 0 210.77 215.59 2.12 o -2 4 0 2.67 6.52 1.48 o -1 4 0 72.12 75.98 1.54 o 0 4 0 120.82 116.65 2.19 o 1 4 0 8.65 20.17 1.56 o 2 4 0 256.05 280.33 5.20 o 3 4 0 5.19 5.59 0.70 o 4 4 0 108.00 108.49 2.54 o 5 4 0 52.98 46.44 1.19 o 6 4 0 117.12 121.26 2.20 o 7 4 0 62.93 59.15 1.76 o 8 4 0 18.19 18.41 1.65 o -6 5 0 0.48 0.26 0.96 o -5 5 0 1.66 2.76 1.15 o -4 5 0 5.53 5.99 1.48 o -3 5 0 0.08 -0.06 1.46 o -2 5 0 25.35 23.77 1.16 o -1 5 0 20.91 21.22 1.50 o 0 5 0 96.94 117.23 2.10 o 1 5 0 0.83 6.16 1.21 o 2 5 0 62.37 57.76 1.31 o 3 5 0 292.19 280.37 7.87 o 4 5 0 260.56 255.75 4.95 o 5 5 0 47.15 42.65 4.22 o 6 5 0 0.10 0.44 0.87 o 7 5 0 11.73 14.27 0.96 o 8 5 0 6.47 5.73 1.69 o -5 6 0 3.35 6.13 1.18 o -4 6 0 88.75 82.49 7.05 o -3 6 0 183.40 194.70 2.36 o -2 6 0 44.64 42.05 1.69 o -1 6 0 67.62 69.44 1.89 o 0 6 0 95.45 113.09 1.34 o 1 6 0 0.73 1.68 0.82 o 2 6 0 2.43 2.65 0.73 o 3 6 0 10.61 12.15 0.90 o 4 6 0 0.03 -0.16 0.93 o 5 6 0 8.09 8.89 0.78 o 6 6 0 2.59 2.13 0.93 o 7 6 0 20.82 19.03 2.72 o 8 6 0 7.20 7.82 1.23 o -4 7 0 0.66 1.18 1.18 o -3 7 0 2.62 0.56 1.88 o -2 7 0 6.77 6.32 0.93 o -1 7 0 5.87 5.21 1.08 o 0 7 0 0.09 -0.43 0.74 o 1 7 0 80.07 68.75 8.25 o 2 7 0 99.43 96.12 2.78 o 3 7 0 55.30 53.42 1.07 o 4 7 0 45.67 41.92 1.40 o 5 7 0 28.32 30.19 1.09 o 6 7 0 27.21 29.02 1.65 o 7 7 0 7.06 6.14 1.65 o -3 8 0 5.60 7.27 1.13 o -2 8 0 22.70 19.01 0.92 o -1 8 0 2.01 4.66 0.98 o 0 8 0 61.59 65.56 1.16 o 1 8 0 33.96 29.60 0.90 o 2 8 0 40.93 45.90 1.02 o 3 8 0 27.67 29.66 0.95 o 4 8 0 10.58 10.21 0.95 o 5 8 0 2.47 3.82 0.91 o 6 8 0 0.01 -0.14 0.93 o 7 8 0 0.12 3.13 1.67 o -2 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-1 -4 1 1299.43 1263.96 267.16 o 0 -4 1 0.68 0.18 1.10 o 1 -4 1 139.16 127.81 1.78 o 2 -4 1 414.39 451.88 2.92 o 3 -4 1 139.73 143.86 2.12 o 4 -4 1 1.11 1.27 1.05 o 5 -4 1 0.27 -0.15 1.50 o 6 -4 1 11.06 10.97 1.03 o -8 -3 1 90.89 93.32 2.15 o -7 -3 1 76.75 79.56 1.97 o -6 -3 1 88.46 80.36 1.50 o -5 -3 1 17.70 16.51 1.05 o -4 -3 1 22.08 20.83 1.57 o -3 -3 1 224.10 195.78 1.67 o -2 -3 1 30.78 29.38 1.20 o -1 -3 1 390.23 371.74 12.62 o 0 -3 1 316.32 328.51 6.58 o 1 -3 1 84.47 74.44 2.02 o 2 -3 1 499.72 561.48 3.35 o 3 -3 1 44.18 57.86 1.39 o 4 -3 1 8.81 8.37 1.44 o 5 -3 1 142.64 135.09 3.23 o 6 -3 1 79.75 70.48 1.28 o 7 -3 1 0.93 0.24 0.81 o -8 -2 1 81.61 80.55 2.08 o -7 -2 1 188.29 192.81 2.42 o -6 -2 1 95.18 94.52 1.97 o -5 -2 1 22.13 17.72 1.54 o -4 -2 1 252.59 250.91 3.04 o -3 -2 1 74.40 57.77 1.33 o -2 -2 1 257.46 262.87 3.28 o -1 -2 1 20850.91 21048.56 240.67 o 0 -2 1 1385.54 1337.35 35.49 o 1 -2 1 113.81 128.00 1.79 o 2 -2 1 411.39 405.24 32.62 o 3 -2 1 78.17 86.21 2.06 o 4 -2 1 115.32 91.21 1.30 o 5 -2 1 0.83 3.09 1.02 o 6 -2 1 8.58 9.97 0.94 o 7 -2 1 20.48 22.12 1.26 o -8 -1 1 1.67 -0.67 1.18 o -7 -1 1 28.56 27.02 1.10 o -6 -1 1 7.35 7.68 1.10 o -5 -1 1 8.14 9.70 1.05 o -4 -1 1 153.77 164.74 2.84 o -3 -1 1 19.08 13.02 1.26 o -2 -1 1 142.71 150.97 3.74 o -1 -1 1 498.68 477.03 20.21 o 0 -1 1 2745.45 2972.34 62.26 o 1 -1 1 24.27 38.91 1.80 o 2 -1 1 1947.70 2106.32 14.10 o 3 -1 1 707.10 823.22 14.24 o 4 -1 1 10.22 2.58 0.80 o 5 -1 1 1.66 2.67 1.08 o 6 -1 1 197.67 184.21 5.87 o 7 -1 1 17.67 20.49 1.27 o 8 -1 1 13.96 16.61 1.04 o -8 0 1 9.84 11.53 1.17 o -7 0 1 57.48 54.43 1.87 o -6 0 1 119.36 114.05 3.50 o -5 0 1 24.82 21.73 0.97 o -4 0 1 72.25 87.78 2.43 o -3 0 1 8.80 4.54 0.99 o -2 0 1 2927.11 2890.90 62.29 o -1 0 1 231.33 239.88 6.19 o 1 0 1 798.68 908.07 14.40 o 2 0 1 717.30 787.29 3.62 o 3 0 1 19.32 12.28 0.95 o 4 0 1 117.37 113.24 2.38 o 5 0 1 172.53 185.99 1.86 o 6 0 1 35.19 33.39 1.22 o 7 0 1 92.03 95.94 1.73 o 8 0 1 12.69 13.81 1.12 o -8 1 1 30.70 32.55 1.22 o -7 1 1 23.09 21.89 1.01 o -6 1 1 97.08 101.83 1.32 o -5 1 1 65.03 64.36 1.30 o -4 1 1 7.01 9.03 0.87 o -3 1 1 0.55 5.67 1.09 o -2 1 1 201.97 210.85 3.24 o -1 1 1 590.20 605.32 14.23 o 1 1 1 5.65 2.27 1.65 o 2 1 1 671.25 677.01 11.06 o 3 1 1 6.74 4.48 0.77 o 4 1 1 549.31 645.92 7.48 o 5 1 1 4.73 4.12 0.82 o 6 1 1 99.31 102.62 1.62 o 7 1 1 75.97 67.91 1.33 o 8 1 1 25.89 20.78 1.14 o -7 2 1 2.56 1.87 0.95 o -6 2 1 7.87 6.80 0.75 o -5 2 1 183.70 174.98 2.82 o -4 2 1 432.84 440.06 10.38 o -3 2 1 195.13 157.98 8.07 o -2 2 1 11.81 5.79 1.69 o -1 2 1 1695.66 1752.93 7.53 o 0 2 1 1299.40 1343.22 30.93 o 1 2 1 2518.95 2569.65 84.28 o 2 2 1 405.30 410.79 9.12 o 3 2 1 129.83 147.52 2.24 o 4 2 1 3.67 4.20 0.75 o 5 2 1 81.57 83.73 1.20 o 6 2 1 15.94 14.79 0.97 o 7 2 1 0.83 1.07 1.10 o 8 2 1 8.38 9.74 1.29 o -7 3 1 7.87 6.28 0.84 o -6 3 1 21.86 22.51 0.99 o -5 3 1 106.04 102.30 2.33 o -4 3 1 121.74 124.08 6.01 o -3 3 1 352.30 332.36 17.52 o -2 3 1 76.34 63.67 1.59 o -1 3 1 215.25 236.16 2.83 o 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8.28 1.21 o -4 6 1 12.78 16.02 2.13 o -3 6 1 392.43 376.09 20.93 o -2 6 1 83.95 83.54 6.42 o -1 6 1 0.01 0.83 0.89 o 0 6 1 0.38 4.68 1.16 o 1 6 1 20.49 21.40 1.41 o 2 6 1 42.97 48.94 2.00 o 3 6 1 57.90 50.68 4.77 o 4 6 1 54.11 44.89 4.52 o 5 6 1 91.45 94.18 1.44 o 6 6 1 84.44 91.43 1.93 o 7 6 1 4.84 7.45 1.08 o 8 6 1 0.11 -0.84 0.84 o -4 7 1 4.69 5.22 0.96 o -3 7 1 42.35 35.99 4.18 o -2 7 1 95.02 96.48 12.23 o -1 7 1 31.08 33.81 2.58 o 0 7 1 2.23 2.20 0.95 o 1 7 1 0.02 1.03 0.67 o 2 7 1 89.42 95.29 7.41 o 3 7 1 323.86 307.08 19.38 o 4 7 1 504.28 460.49 32.96 o 5 7 1 48.05 51.31 1.72 o 6 7 1 6.94 7.89 1.26 o 7 7 1 36.94 37.20 1.76 o 8 7 1 2.03 3.35 1.14 o -3 8 1 101.75 95.25 7.09 o -2 8 1 98.71 101.53 7.50 o -1 8 1 23.94 24.79 1.02 o 0 8 1 68.85 77.11 3.23 o 1 8 1 27.57 26.30 0.92 o 2 8 1 0.81 0.26 0.76 o 3 8 1 26.46 26.07 0.95 o 4 8 1 7.22 7.07 0.79 o 5 8 1 0.27 0.93 0.80 o 6 8 1 18.55 17.21 1.01 o 7 8 1 0.43 -0.09 1.14 o -2 9 1 12.31 10.61 1.23 o -1 9 1 0.36 -0.44 0.69 o 0 9 1 11.45 11.39 1.90 o 1 9 1 4.21 3.92 0.80 o 2 9 1 22.06 21.74 2.11 o 3 9 1 42.52 42.21 2.42 o 4 9 1 55.86 54.84 1.11 o 5 9 1 10.20 8.48 0.88 o 6 9 1 5.31 4.67 1.19 o 0 10 1 13.68 12.17 2.20 o 1 10 1 36.86 36.61 1.09 o 2 10 1 24.39 24.13 1.04 o 3 10 1 8.14 8.25 1.46 o 4 10 1 0.29 0.72 1.01 o 5 10 1 1.52 0.72 1.00 o -4 -9 2 3.11 3.63 1.00 o -3 -9 2 12.15 8.78 0.89 o -2 -9 2 1.66 2.13 0.88 o -1 -9 2 0.03 0.97 1.37 o 0 -9 2 4.49 4.62 1.21 o -5 -8 2 0.77 1.25 1.03 o -4 -8 2 0.18 -0.16 0.91 o -3 -8 2 1.65 2.18 0.92 o -2 -8 2 0.00 0.58 1.12 o -1 -8 2 3.66 6.49 1.13 o 0 -8 2 14.55 15.43 1.02 o 1 -8 2 0.68 1.12 0.96 o 2 -8 2 0.04 1.52 1.01 o -6 -7 2 15.07 15.27 1.02 o -5 -7 2 18.71 20.71 0.93 o -4 -7 2 17.88 18.69 1.12 o -3 -7 2 87.02 88.53 2.15 o -2 -7 2 95.79 77.18 9.00 o -1 -7 2 21.82 22.02 2.16 o 0 -7 2 33.36 34.20 2.82 o 1 -7 2 5.16 4.39 2.11 o 2 -7 2 0.01 1.36 1.11 o 3 -7 2 2.08 4.09 1.29 o -7 -6 2 13.87 14.11 1.10 o -6 -6 2 1.39 0.96 0.78 o -5 -6 2 0.12 0.03 0.76 o -4 -6 2 37.40 34.18 0.80 o -3 -6 2 1.36 1.45 1.09 o -2 -6 2 46.80 51.75 2.39 o -1 -6 2 4.20 3.72 0.86 o 0 -6 2 2.94 3.87 1.10 o 1 -6 2 89.07 94.25 3.05 o 2 -6 2 82.89 81.83 5.31 o 3 -6 2 5.02 4.76 0.91 o 4 -6 2 3.59 4.19 1.31 o -7 -5 2 6.83 6.76 1.18 o -6 -5 2 21.13 17.68 0.98 o -5 -5 2 5.27 3.86 1.05 o -4 -5 2 7.05 6.79 0.79 o -3 -5 2 8.68 9.49 0.77 o -2 -5 2 328.85 332.32 4.64 o -1 -5 2 287.38 298.89 1.91 o 0 -5 2 203.53 188.14 7.22 o 1 -5 2 320.19 340.79 13.53 o 2 -5 2 107.05 101.98 1.36 o 3 -5 2 17.43 18.72 1.23 o 4 -5 2 5.41 5.02 0.99 o 5 -5 2 2.60 1.76 0.99 o -8 -4 2 34.69 37.26 1.95 o -7 -4 2 40.84 41.04 1.35 o -6 -4 2 36.29 34.30 1.29 o -5 -4 2 0.09 1.02 0.83 o -4 -4 2 207.20 188.78 4.19 o -3 -4 2 46.16 39.93 1.00 o -2 -4 2 1606.57 1641.34 5.33 o -1 -4 2 202.90 184.03 7.16 o 0 -4 2 59.23 47.86 1.03 o 1 -4 2 6.91 9.87 0.76 o 2 -4 2 0.61 0.70 0.91 o 3 -4 2 4.77 3.48 1.42 o 4 -4 2 5.39 4.57 1.07 o 5 -4 2 0.07 -0.29 0.94 o 6 -4 2 2.75 3.15 1.32 o -8 -3 2 8.27 6.84 1.76 o -7 -3 2 37.03 35.10 1.37 o -6 -3 2 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8.27 10.06 1.27 o -1 7 11 0.09 2.68 1.22 o 0 7 11 0.01 -0.51 1.35 o 1 7 11 1.47 2.20 1.56 o 2 7 11 9.10 9.50 1.21 o 3 7 11 91.83 90.05 5.67 o 4 7 11 42.07 48.83 1.48 o 5 7 11 20.85 21.89 1.37 o 0 8 11 26.39 29.88 1.76 o 1 8 11 23.43 22.71 1.08 o 2 8 11 4.55 6.51 1.17 o 3 8 11 30.20 31.64 4.34 o 4 8 11 5.42 7.41 1.28 o 0 2 12 6.71 6.37 0.78 o 1 2 12 10.84 11.38 0.78 o 2 2 12 0.01 2.06 1.01 o -1 3 12 0.08 -0.59 1.36 o 0 3 12 0.05 0.75 0.96 o 1 3 12 18.29 17.45 0.91 o 2 3 12 7.04 8.41 1.23 o 3 3 12 1.35 1.51 1.28 o -1 4 12 56.54 61.60 2.33 o 0 4 12 16.24 15.51 1.07 o 1 4 12 0.73 0.81 0.98 o 2 4 12 11.82 9.60 1.24 o 3 4 12 9.76 13.34 1.26 o 0 5 12 22.68 21.83 1.08 o 1 5 12 0.44 1.37 1.04 o 2 5 12 26.97 26.58 1.52 o 3 5 12 6.47 8.57 1.02 o 0 6 12 5.40 4.42 0.98 o 1 6 12 7.26 9.62 1.42 o 2 6 12 20.59 23.79 1.10 o 3 6 12 11.19 12.28 1.69 o 1 7 12 63.95 67.81 5.35 o 2 7 12 6.85 7.71 1.04 o 3 7 12 0.50 0.49 2.25 o