#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:30:59 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022151.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_2022151 _cell_angle_alpha 87.554 _cell_angle_beta 75.996 _cell_angle_gamma 69.428 _cell_length_a 7.8838 _cell_length_b 10.1766 _cell_length_c 11.8719 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7463 _cod_data_source_file sk3748Iesup4.hkl _cod_data_source_block Ie _shelx_title ' 20cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.49 _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 0 726.45 649.42 13.13 o 2 0 0 737.70 694.38 5.64 o 3 0 0 221.70 233.07 2.13 o 4 0 0 465.08 508.65 4.66 o 5 0 0 19.29 24.41 0.81 o 6 0 0 83.72 86.14 1.65 o 7 0 0 8.61 6.66 0.46 o 8 0 0 128.63 134.00 2.17 o 9 0 0 118.89 129.51 3.68 o -9 1 0 0.17 -0.19 0.60 o -8 1 0 44.82 53.01 1.65 o -7 1 0 85.79 92.40 2.82 o -6 1 0 16.27 15.81 0.89 o -5 1 0 1.12 0.55 0.19 o -4 1 0 6.34 9.09 0.42 o -3 1 0 36.35 38.76 0.76 o -2 1 0 41.63 47.14 0.63 o -1 1 0 651.02 617.79 4.66 o 0 1 0 348.64 330.23 10.04 o 1 1 0 1020.17 956.14 20.28 o 2 1 0 2503.70 2502.78 56.47 o 3 1 0 598.13 570.04 6.75 o 4 1 0 9.90 2.81 0.24 o 5 1 0 29.51 44.30 1.04 o 6 1 0 413.36 418.48 6.36 o 7 1 0 14.51 11.11 0.86 o 8 1 0 308.43 342.61 5.11 o 9 1 0 29.14 22.24 1.34 o -8 2 0 3.27 3.30 0.66 o -7 2 0 19.28 19.79 1.22 o -6 2 0 2.57 1.94 0.34 o -5 2 0 9.71 10.91 0.65 o -4 2 0 829.48 865.42 6.68 o -3 2 0 688.51 671.42 4.89 o -2 2 0 62.05 58.61 1.04 o -1 2 0 4.41 2.30 0.25 o 0 2 0 3232.20 3139.43 65.64 o 1 2 0 629.63 580.07 3.88 o 2 2 0 1228.73 1174.82 13.00 o 3 2 0 376.47 383.44 5.28 o 4 2 0 1171.60 1302.30 15.78 o 5 2 0 158.53 178.85 4.68 o 6 2 0 177.98 168.83 4.03 o 7 2 0 3.39 4.17 0.43 o 8 2 0 45.63 42.16 1.39 o 9 2 0 29.53 33.05 1.39 o -8 3 0 12.99 9.85 1.15 o -7 3 0 54.70 52.27 1.32 o -6 3 0 12.29 10.78 0.70 o -5 3 0 191.58 190.09 2.59 o -4 3 0 196.71 219.18 2.38 o -3 3 0 15.14 23.12 0.77 o -2 3 0 288.26 303.71 2.93 o -1 3 0 118.82 110.88 1.56 o 0 3 0 533.15 493.81 4.00 o 1 3 0 47.51 53.62 0.99 o 2 3 0 108.05 92.56 1.22 o 3 3 0 322.38 314.65 2.88 o 4 3 0 753.43 762.28 5.67 o 5 3 0 274.64 297.59 3.05 o 6 3 0 112.42 113.84 3.01 o 7 3 0 253.67 249.81 4.10 o 8 3 0 50.08 45.56 1.35 o 9 3 0 6.35 5.80 0.59 o 10 3 0 31.94 35.18 1.42 o -8 4 0 15.78 12.05 1.33 o -7 4 0 7.06 3.69 0.65 o -6 4 0 67.42 63.27 1.96 o -5 4 0 53.08 51.89 1.45 o -4 4 0 30.44 33.85 1.03 o -3 4 0 8.39 10.44 0.65 o -2 4 0 219.92 216.30 2.35 o -1 4 0 106.97 107.12 1.52 o 0 4 0 3256.71 3559.14 87.35 o 1 4 0 247.34 237.42 2.50 o 2 4 0 643.12 672.23 4.70 o 3 4 0 1050.94 1027.52 6.89 o 4 4 0 28.59 22.68 0.67 o 5 4 0 1.54 2.17 0.19 o 6 4 0 37.55 35.23 0.91 o 7 4 0 221.33 213.79 4.02 o 8 4 0 37.16 40.14 1.63 o 9 4 0 9.50 8.34 0.75 o 10 4 0 38.78 43.62 1.86 o -7 5 0 56.76 51.30 1.84 o -6 5 0 19.48 17.11 1.09 o -5 5 0 12.83 10.77 0.86 o -4 5 0 56.99 57.56 1.47 o -3 5 0 259.04 271.14 3.27 o -2 5 0 48.94 51.82 1.17 o -1 5 0 59.94 49.70 1.12 o 0 5 0 157.90 154.37 2.09 o 1 5 0 17.60 23.56 0.87 o 2 5 0 37.62 38.64 0.92 o 3 5 0 70.42 80.52 1.34 o 4 5 0 426.20 447.54 3.63 o 5 5 0 60.86 65.74 1.24 o 6 5 0 63.14 63.51 1.55 o 7 5 0 180.41 167.74 2.37 o 8 5 0 56.33 52.37 1.75 o 9 5 0 2.74 0.57 0.48 o 10 5 0 0.51 -0.48 0.48 o -7 6 0 13.35 14.12 2.97 o -6 6 0 31.80 29.09 1.71 o -5 6 0 19.36 21.13 1.37 o -4 6 0 5.32 4.50 0.57 o -3 6 0 449.85 463.41 4.88 o -2 6 0 0.41 -0.02 0.28 o -1 6 0 143.80 150.16 2.26 o 0 6 0 1.64 9.88 0.66 o 1 6 0 227.40 247.91 2.95 o 2 6 0 4.08 3.37 0.39 o 3 6 0 66.97 66.16 1.24 o 4 6 0 97.30 88.72 1.40 o 5 6 0 54.07 49.16 1.22 o 6 6 0 130.01 140.75 1.80 o 7 6 0 241.26 241.35 3.77 o 8 6 0 46.84 45.58 1.18 o 9 6 0 10.54 9.59 1.04 o 10 6 0 3.89 2.22 0.55 o -6 7 0 0.73 -0.40 0.82 o -5 7 0 61.02 61.22 2.27 o -4 7 0 484.25 490.13 6.39 o -3 7 0 109.85 106.14 2.23 o -2 7 0 33.11 33.84 1.26 o -1 7 0 9.71 10.53 0.73 o 0 7 0 15.62 15.79 0.90 o 1 7 0 342.11 323.22 3.61 o 2 7 0 1.38 0.64 0.31 o 3 7 0 388.87 366.01 3.62 o 4 7 0 192.27 172.70 2.28 o 5 7 0 7.70 7.48 0.61 o 6 7 0 1.24 0.10 0.35 o 7 7 0 93.10 95.28 2.03 o 8 7 0 39.24 41.06 1.43 o 9 7 0 60.67 56.73 1.23 o 10 7 0 0.30 -1.83 1.83 o -5 8 0 3.32 1.34 0.74 o -4 8 0 59.41 61.30 2.28 o -3 8 0 13.01 14.74 1.19 o -2 8 0 171.37 168.30 2.80 o -1 8 0 195.51 192.41 2.91 o 0 8 0 471.12 465.11 4.86 o 1 8 0 35.21 28.33 1.29 o 2 8 0 137.84 123.19 2.14 o 3 8 0 19.08 22.31 1.02 o 4 8 0 143.57 148.02 2.25 o 5 8 0 56.42 53.76 1.21 o 6 8 0 33.33 34.16 1.29 o 7 8 0 189.98 191.94 3.17 o 8 8 0 73.48 73.71 2.13 o 9 8 0 13.50 10.93 1.10 o -4 9 0 0.29 -0.69 0.69 o -3 9 0 55.52 55.47 2.33 o -2 9 0 63.73 61.04 2.03 o -1 9 0 130.13 127.33 2.49 o 0 9 0 81.49 77.96 1.92 o 1 9 0 91.32 82.99 1.87 o 2 9 0 8.30 8.04 0.76 o 3 9 0 64.33 63.47 1.59 o 4 9 0 354.95 329.86 3.78 o 5 9 0 58.55 53.83 1.39 o 6 9 0 1.19 1.07 0.50 o 7 9 0 229.71 242.72 3.39 o 8 9 0 147.30 145.95 2.69 o 9 9 0 2.66 2.52 0.72 o -3 10 0 38.10 40.88 2.37 o -2 10 0 0.02 -0.45 0.52 o -1 10 0 0.07 0.42 0.74 o 0 10 0 14.00 17.54 1.13 o 1 10 0 160.28 152.30 2.78 o 2 10 0 0.40 -0.38 0.38 o 3 10 0 92.96 87.82 1.94 o 4 10 0 87.10 95.97 2.07 o 5 10 0 7.75 5.63 0.63 o 6 10 0 57.75 55.14 1.86 o 7 10 0 53.58 57.29 1.88 o 8 10 0 226.51 247.51 4.93 o 9 10 0 26.01 23.30 1.64 o -2 11 0 10.45 14.85 2.00 o -1 11 0 0.40 0.65 0.83 o 0 11 0 3.53 6.22 1.01 o 1 11 0 49.04 51.75 2.28 o 2 11 0 63.36 60.43 2.13 o 3 11 0 1.26 1.01 0.52 o 4 11 0 253.08 245.39 4.04 o 5 11 0 37.09 31.73 1.52 o 6 11 0 3.57 3.79 0.79 o 7 11 0 2.95 2.22 0.89 o 8 11 0 21.01 19.11 2.21 o -1 12 0 62.52 77.01 4.23 o 0 12 0 155.47 182.47 4.82 o 1 12 0 272.30 293.24 5.17 o 2 12 0 88.61 101.51 3.20 o 3 12 0 2.63 0.84 0.95 o 4 12 0 23.47 27.89 1.71 o 5 12 0 7.92 7.01 0.80 o 6 12 0 42.62 49.75 2.08 o 7 12 0 49.17 45.77 2.17 o 1 13 0 142.85 144.38 4.43 o 2 13 0 6.52 14.34 1.51 o 3 13 0 3.68 1.84 1.32 o 4 13 0 98.58 107.16 2.94 o 5 13 0 48.18 57.60 2.49 o 6 13 0 0.06 -0.72 0.72 o -5 -13 1 14.23 15.72 1.55 o -4 -13 1 158.42 173.28 3.96 o -3 -13 1 20.88 20.95 1.55 o -2 -13 1 23.77 24.80 1.94 o -1 -13 1 21.86 20.44 1.85 o -7 -12 1 21.18 20.91 1.71 o -6 -12 1 16.95 14.37 1.23 o -5 -12 1 14.82 15.51 1.32 o -4 -12 1 7.29 3.39 0.89 o -3 -12 1 13.83 13.85 1.25 o -2 -12 1 45.31 48.56 2.47 o -1 -12 1 109.46 122.20 3.48 o 0 -12 1 0.95 -0.86 0.86 o 1 -12 1 94.56 107.96 4.05 o -8 -11 1 0.16 1.14 1.11 o -7 -11 1 56.23 52.07 2.46 o -6 -11 1 58.58 59.10 2.21 o -5 -11 1 10.67 7.78 0.77 o -4 -11 1 27.65 29.30 1.54 o -3 -11 1 14.15 10.70 0.98 o -2 -11 1 32.89 33.65 1.68 o -1 -11 1 0.35 -0.55 0.55 o 0 -11 1 102.01 94.81 3.24 o 1 -11 1 25.92 23.53 2.04 o 2 -11 1 32.13 36.77 3.15 o -8 -10 1 0.09 -0.06 0.69 o -7 -10 1 126.35 126.75 3.23 o -6 -10 1 0.25 -0.35 0.35 o -5 -10 1 42.51 37.65 1.46 o -4 -10 1 38.48 41.68 1.61 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1 0.42 0.31 0.45 o -7 -7 1 480.46 486.38 5.99 o -6 -7 1 1.37 0.74 0.36 o -5 -7 1 425.52 415.11 4.37 o -4 -7 1 238.45 229.33 2.72 o -3 -7 1 30.91 36.83 1.11 o -2 -7 1 5.59 3.53 0.46 o -1 -7 1 12.27 12.76 0.82 o 0 -7 1 32.28 32.03 1.23 o 1 -7 1 43.96 46.96 1.42 o 2 -7 1 460.11 434.45 4.46 o 3 -7 1 452.50 458.09 5.11 o 4 -7 1 183.01 179.90 4.32 o 5 -7 1 1.70 0.64 0.77 o 6 -7 1 23.63 22.71 1.67 o -9 -6 1 10.57 7.99 1.29 o -8 -6 1 275.29 274.78 3.82 o -7 -6 1 291.34 297.63 4.35 o -6 -6 1 719.86 700.54 6.08 o -5 -6 1 694.68 676.93 6.35 o -4 -6 1 86.99 71.31 1.45 o -3 -6 1 251.15 262.96 2.83 o -2 -6 1 2.30 0.94 0.28 o -1 -6 1 658.19 691.79 5.95 o 0 -6 1 677.76 695.89 5.71 o 1 -6 1 21.84 17.98 0.88 o 2 -6 1 169.56 162.17 2.32 o 3 -6 1 209.55 206.50 2.93 o 4 -6 1 195.84 206.41 3.10 o 5 -6 1 392.85 408.76 4.94 o 6 -6 1 3.75 3.96 0.84 o 7 -6 1 2.91 3.10 0.94 o -10 -5 1 65.91 67.84 2.15 o -9 -5 1 36.50 32.28 1.48 o -8 -5 1 22.95 21.95 0.93 o -7 -5 1 234.44 227.10 3.91 o -6 -5 1 331.77 324.66 3.14 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0.38 o -2 -3 1 76.52 78.62 1.14 o -1 -3 1 27.55 23.11 0.61 o 0 -3 1 2279.47 2188.17 38.21 o 1 -3 1 194.30 183.69 2.09 o 2 -3 1 21.43 16.29 0.67 o 3 -3 1 72.61 93.72 1.46 o 4 -3 1 4.68 4.04 0.34 o 5 -3 1 1.22 1.21 0.40 o 6 -3 1 34.22 35.55 1.12 o 7 -3 1 28.85 27.87 1.52 o 8 -3 1 2.29 2.83 0.77 o -9 -2 1 22.62 22.49 1.52 o -8 -2 1 36.00 34.64 1.49 o -7 -2 1 2.96 1.07 0.26 o -6 -2 1 276.38 284.27 3.23 o -5 -2 1 1094.12 1188.94 10.35 o -4 -2 1 592.45 615.50 5.68 o -3 -2 1 505.88 496.40 3.72 o -2 -2 1 2.31 0.79 0.12 o -1 -2 1 338.06 353.72 2.82 o 0 -2 1 2021.06 1948.71 65.36 o 1 -2 1 933.40 866.28 6.00 o 2 -2 1 11.48 9.30 0.46 o 3 -2 1 125.57 104.45 1.49 o 4 -2 1 877.25 927.37 7.28 o 5 -2 1 0.00 -0.25 0.25 o 6 -2 1 51.96 57.76 1.25 o 7 -2 1 7.83 3.31 0.60 o 8 -2 1 0.08 -0.48 0.48 o 9 -2 1 0.46 0.76 0.38 o -9 -1 1 22.50 17.99 1.43 o -8 -1 1 68.67 66.38 2.10 o -7 -1 1 69.49 65.28 1.24 o -6 -1 1 47.81 46.96 1.11 o -5 -1 1 133.98 121.27 1.66 o -4 -1 1 522.84 568.57 5.84 o -3 -1 1 1079.56 1103.88 9.81 o -2 -1 1 83.30 82.05 0.88 o -1 -1 1 498.94 466.37 3.33 o 0 -1 1 262.00 258.29 2.72 o 1 -1 1 0.00 0.18 0.11 o 2 -1 1 423.65 422.68 3.00 o 3 -1 1 1123.32 1095.85 7.71 o 4 -1 1 102.39 127.70 1.48 o 5 -1 1 2.18 1.15 0.18 o 6 -1 1 9.56 9.53 0.66 o 7 -1 1 23.99 15.76 0.84 o 8 -1 1 38.26 37.08 1.32 o 9 -1 1 11.07 12.79 0.77 o -9 0 1 174.73 186.91 7.60 o -8 0 1 12.94 14.75 0.64 o -7 0 1 2.71 1.81 0.36 o -6 0 1 425.20 417.36 4.33 o -5 0 1 13.62 15.97 0.51 o -4 0 1 62.41 64.79 0.97 o -3 0 1 409.05 432.02 3.48 o -2 0 1 123.17 127.04 1.35 o 1 0 1 1257.86 1226.53 23.83 o 2 0 1 1658.87 1485.65 29.13 o 3 0 1 3725.19 3797.16 95.59 o 4 0 1 17.55 22.10 0.66 o 5 0 1 242.95 245.65 2.96 o 6 0 1 86.59 81.69 1.70 o 7 0 1 35.13 32.77 0.86 o 8 0 1 68.00 74.97 2.18 o 9 0 1 13.04 11.34 1.07 o -9 1 1 0.46 -0.32 0.32 o -8 1 1 18.41 18.17 0.80 o -7 1 1 114.40 114.50 2.09 o -6 1 1 53.82 54.74 1.39 o -5 1 1 4.56 3.14 0.32 o -4 1 1 307.50 301.90 2.90 o -3 1 1 10.35 12.84 0.48 o -2 1 1 116.81 105.10 1.09 o -1 1 1 1750.69 1808.58 57.22 o 0 1 1 622.53 590.83 8.21 o 1 1 1 930.09 901.47 34.17 o 2 1 1 5.55 7.62 0.28 o 3 1 1 3.48 9.81 0.33 o 4 1 1 487.93 544.73 20.40 o 5 1 1 239.96 240.89 6.10 o 6 1 1 169.41 165.62 3.83 o 7 1 1 149.33 151.68 2.73 o 8 1 1 34.28 34.64 1.41 o 9 1 1 79.60 82.20 2.36 o -8 2 1 31.16 29.00 1.39 o -7 2 1 0.20 0.37 0.53 o -6 2 1 38.84 41.26 1.09 o -5 2 1 17.56 19.37 0.72 o -4 2 1 177.50 196.10 2.19 o -3 2 1 108.13 116.63 1.47 o -2 2 1 12.98 13.30 0.49 o -1 2 1 3658.89 3518.34 106.35 o 0 2 1 2977.31 2796.08 60.31 o 1 2 1 898.79 874.43 8.26 o 2 2 1 11.89 14.44 0.38 o 3 2 1 1.91 2.54 0.19 o 4 2 1 156.33 178.17 3.99 o 5 2 1 4.98 2.65 0.60 o 6 2 1 2.41 1.02 0.75 o 7 2 1 319.68 338.74 6.44 o 8 2 1 53.48 59.12 1.43 o 9 2 1 0.05 1.50 1.39 o 10 2 1 0.63 1.76 0.61 o -8 3 1 9.77 7.09 1.16 o -7 3 1 1.62 1.69 0.55 o -6 3 1 5.60 5.25 0.57 o -5 3 1 64.02 68.07 1.57 o -4 3 1 59.69 56.89 1.24 o -3 3 1 129.50 138.74 1.86 o -2 3 1 6.97 8.41 0.45 o -1 3 1 28.51 23.85 0.72 o 0 3 1 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