#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:14:51 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244231.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_2244231 _cell_angle_alpha 90.000 _cell_angle_beta 105.356 _cell_angle_gamma 90.000 _cell_length_a 11.9096 _cell_length_b 5.5836 _cell_length_c 16.8121 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7973 _cod_data_source_file yz2023Isup2.hkl _cod_data_source_block I _shelx_title ' exp_2027_a.res in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.03 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 78.62 82.03 1.33 o 2 0 0 2109.18 1924.88 65.63 o 3 0 0 264.70 254.01 4.16 o 4 0 0 737.46 672.60 9.63 o 5 0 0 223.38 219.37 5.73 o 6 0 0 57.74 56.26 1.72 o 7 0 0 92.17 85.29 2.82 o 8 0 0 238.00 242.78 5.16 o 9 0 0 56.77 54.86 2.43 o 10 0 0 13.04 12.64 1.53 o 11 0 0 2717.15 2766.29 43.15 o 12 0 0 38.00 40.73 2.17 o 13 0 0 512.56 517.84 8.00 o 14 0 0 17.24 14.63 0.93 o 0 1 0 121.10 113.63 1.73 o 1 1 0 2484.99 2187.90 26.68 o 2 1 0 177.64 191.94 2.77 o 3 1 0 707.19 689.73 10.38 o 4 1 0 3.73 1.26 0.38 o 5 1 0 3372.96 3198.10 29.66 o 6 1 0 179.24 167.40 3.48 o 7 1 0 0.01 0.62 0.27 o 8 1 0 16.20 12.60 0.63 o 9 1 0 74.41 75.85 2.24 o 10 1 0 146.41 148.70 3.07 o 11 1 0 142.22 140.11 2.62 o 12 1 0 151.63 150.22 3.30 o 13 1 0 32.38 32.05 1.08 o 14 1 0 24.73 22.76 0.91 o 0 2 0 95.33 76.07 2.27 o 1 2 0 2381.77 2160.24 27.16 o 2 2 0 60.10 64.63 1.48 o 3 2 0 22.84 21.06 0.81 o 4 2 0 1144.89 1230.12 11.72 o 5 2 0 0.07 0.53 0.21 o 6 2 0 8.09 17.17 0.80 o 7 2 0 897.38 891.66 8.33 o 8 2 0 1.42 0.90 0.25 o 9 2 0 1.59 0.69 0.28 o 10 2 0 271.74 263.26 3.74 o 11 2 0 5.95 6.85 0.71 o 12 2 0 84.00 75.60 1.70 o 13 2 0 358.65 356.56 8.20 o 0 3 0 84.88 84.86 2.87 o 1 3 0 71.86 76.51 1.90 o 2 3 0 547.21 597.41 5.83 o 3 3 0 19.02 18.82 0.85 o 4 3 0 243.87 260.26 3.98 o 5 3 0 1.84 0.93 0.33 o 6 3 0 83.87 87.87 2.30 o 7 3 0 0.06 0.08 0.35 o 8 3 0 95.68 108.16 2.80 o 9 3 0 2.43 0.08 0.42 o 10 3 0 101.84 92.29 3.08 o 11 3 0 17.28 12.14 1.27 o 12 3 0 24.11 29.00 1.64 o 13 3 0 0.29 0.21 0.39 o 0 4 0 415.83 436.73 5.72 o 1 4 0 282.91 293.03 3.54 o 2 4 0 32.78 33.80 1.36 o 3 4 0 8.43 9.85 0.76 o 4 4 0 31.34 24.24 1.18 o 5 4 0 44.17 43.89 1.60 o 6 4 0 10.51 11.80 0.87 o 7 4 0 56.55 47.06 1.53 o 8 4 0 87.36 74.41 2.92 o 9 4 0 16.08 18.62 1.37 o 10 4 0 51.59 55.48 2.03 o 11 4 0 11.67 10.09 0.75 o 0 5 0 190.81 196.64 5.11 o 1 5 0 0.95 0.89 0.41 o 2 5 0 910.37 950.28 12.39 o 3 5 0 64.21 63.21 1.94 o 4 5 0 253.46 254.65 6.23 o 5 5 0 0.02 0.26 0.45 o 6 5 0 9.28 11.85 0.98 o 7 5 0 87.50 84.96 2.39 o 8 5 0 37.10 51.68 1.96 o 9 5 0 400.35 406.85 6.26 o 10 5 0 73.79 61.62 2.73 o 0 6 0 310.79 335.25 11.45 o 1 6 0 44.64 47.35 3.03 o 2 6 0 4.70 5.79 1.13 o 3 6 0 4.10 5.53 0.73 o 4 6 0 23.06 22.78 1.33 o 5 6 0 44.61 48.16 1.79 o 6 6 0 13.21 16.12 1.17 o 7 6 0 34.97 38.22 2.23 o 0 7 0 3.29 3.50 0.65 o -14 1 1 63.28 57.30 1.58 o -13 1 1 175.44 182.17 3.31 o -12 1 1 171.18 168.90 3.17 o -11 1 1 84.39 81.24 2.02 o -10 1 1 106.69 105.18 3.18 o -9 1 1 0.16 0.61 0.35 o -8 1 1 135.48 136.55 2.11 o -7 1 1 424.18 433.47 5.48 o -6 1 1 365.84 379.64 5.79 o -5 1 1 1060.59 1092.75 12.49 o -4 1 1 189.80 197.60 3.26 o -3 1 1 1044.46 1031.87 11.69 o -2 1 1 1800.00 1675.73 19.79 o -1 1 1 1.43 0.95 0.19 o 0 1 1 1419.81 1303.66 10.40 o 1 1 1 77.13 64.72 1.12 o 2 1 1 1571.37 1387.51 11.08 o 3 1 1 70.93 64.72 1.18 o 4 1 1 7.53 10.97 0.54 o 5 1 1 11.43 13.75 0.66 o 6 1 1 569.88 618.53 7.60 o 7 1 1 36.18 33.00 1.22 o 8 1 1 9.18 11.74 0.78 o 9 1 1 660.35 668.61 6.47 o 10 1 1 137.13 139.63 3.01 o 11 1 1 249.89 259.58 5.04 o 12 1 1 49.64 51.34 1.83 o 13 1 1 1.55 1.02 0.26 o 14 1 1 0.01 -0.27 0.27 o -13 2 1 39.81 33.17 0.99 o -12 2 1 58.56 51.99 1.70 o -11 2 1 0.36 0.60 0.37 o -10 2 1 21.71 19.48 0.86 o -9 2 1 0.79 0.96 0.26 o -8 2 1 592.81 644.98 6.53 o -7 2 1 204.34 197.38 2.74 o -6 2 1 291.01 265.49 3.27 o -5 2 1 0.40 1.37 0.30 o -4 2 1 74.20 81.10 1.60 o -3 2 1 7.68 5.14 0.36 o -2 2 1 0.22 0.62 0.14 o -1 2 1 596.20 566.22 7.36 o 0 2 1 16.96 20.22 0.67 o 1 2 1 66.85 53.05 1.10 o 2 2 1 20.79 24.66 0.54 o 3 2 1 379.63 427.98 4.90 o 4 2 1 745.77 802.45 7.57 o 5 2 1 2126.38 2127.05 20.20 o 6 2 1 2.49 1.79 0.34 o 7 2 1 102.47 109.63 1.97 o 8 2 1 4.11 3.94 0.40 o 9 2 1 4.67 3.54 0.45 o 10 2 1 103.09 93.37 1.90 o 11 2 1 0.35 0.43 0.30 o 12 2 1 24.00 24.28 0.92 o 13 2 1 5.66 5.82 0.57 o -13 3 1 18.05 20.61 1.20 o -12 3 1 115.44 109.58 5.24 o -11 3 1 126.30 150.13 11.18 o -10 3 1 10.95 15.49 1.64 o -9 3 1 127.21 123.31 3.01 o -8 3 1 10.53 7.84 0.78 o -7 3 1 214.18 225.04 3.72 o -6 3 1 0.81 -0.37 0.40 o -5 3 1 31.11 31.21 2.69 o -4 3 1 412.90 431.37 7.03 o -3 3 1 157.86 155.14 2.93 o -2 3 1 145.54 175.59 2.60 o -1 3 1 1572.77 1628.94 14.17 o 0 3 1 1014.29 1052.51 10.94 o 1 3 1 310.16 339.15 4.18 o 2 3 1 998.14 1168.01 12.27 o 3 3 1 51.45 39.67 1.36 o 4 3 1 26.86 15.31 0.89 o 5 3 1 35.30 39.57 1.79 o 6 3 1 4.45 5.11 0.59 o 7 3 1 67.99 73.67 2.15 o 8 3 1 82.03 70.31 2.52 o 9 3 1 203.86 181.51 3.68 o 10 3 1 64.61 64.33 2.53 o 11 3 1 139.63 134.00 3.35 o 12 3 1 44.39 41.33 1.67 o -11 4 1 7.08 7.24 0.67 o -10 4 1 2.25 2.82 0.57 o -9 4 1 155.72 181.84 4.89 o -8 4 1 56.66 42.31 2.24 o -7 4 1 45.56 45.40 1.66 o -6 4 1 334.31 327.21 4.46 o -5 4 1 903.73 887.40 9.18 o -4 4 1 192.38 187.02 3.15 o -3 4 1 183.10 168.45 3.13 o -2 4 1 4.63 2.78 0.36 o -1 4 1 77.59 87.33 1.78 o 0 4 1 35.82 35.30 1.10 o 1 4 1 4.57 2.95 0.44 o 2 4 1 86.31 78.23 1.87 o 3 4 1 22.29 28.87 1.24 o 4 4 1 336.95 336.49 4.78 o 5 4 1 104.47 100.28 2.43 o 6 4 1 701.51 694.34 7.71 o 7 4 1 0.75 0.18 0.37 o 8 4 1 8.60 10.22 1.06 o 9 4 1 0.03 0.33 0.65 o 10 4 1 9.68 10.02 0.75 o 11 4 1 28.73 27.08 2.19 o -10 5 1 242.69 251.10 6.88 o -9 5 1 152.42 155.82 3.11 o -8 5 1 160.71 162.83 3.77 o -7 5 1 72.90 68.88 2.19 o -6 5 1 72.09 72.02 2.37 o -5 5 1 37.54 34.79 1.69 o -4 5 1 51.09 48.70 1.53 o -3 5 1 7.60 9.51 0.88 o -2 5 1 0.76 0.81 1.01 o -1 5 1 211.09 197.91 3.29 o 0 5 1 11.45 11.44 0.77 o 1 5 1 358.54 345.13 5.05 o 2 5 1 519.98 545.42 7.00 o 3 5 1 21.47 21.63 1.29 o 4 5 1 126.11 130.69 3.16 o 5 5 1 62.25 59.37 2.55 o 6 5 1 40.49 44.09 1.79 o 7 5 1 99.50 112.10 3.21 o 8 5 1 9.58 5.54 0.84 o 9 5 1 310.45 311.75 6.09 o -7 6 1 150.13 157.37 3.50 o -6 6 1 0.01 0.18 0.37 o -5 6 1 54.23 51.97 1.91 o -4 6 1 6.00 5.40 0.68 o -3 6 1 59.81 55.45 2.14 o -2 6 1 151.68 159.85 6.17 o -1 6 1 62.74 68.21 3.30 o 0 6 1 235.07 254.73 6.85 o 1 6 1 39.06 34.52 5.10 o 2 6 1 4.39 3.27 0.61 o 3 6 1 23.28 21.11 1.32 o 4 6 1 393.39 385.78 6.29 o 5 6 1 88.26 80.36 2.25 o 6 6 1 15.41 17.10 1.12 o 7 6 1 109.67 103.69 3.75 o -14 0 2 4.99 5.49 0.62 o -13 0 2 32.73 35.93 1.87 o -12 0 2 250.60 247.57 5.87 o -11 0 2 563.70 577.96 13.82 o -10 0 2 18.22 17.73 1.60 o -9 0 2 66.96 76.94 2.72 o -8 0 2 393.96 350.30 7.60 o -7 0 2 30.24 20.31 2.02 o -6 0 2 0.22 0.54 0.49 o -5 0 2 0.27 -0.02 0.43 o -4 0 2 302.67 242.28 4.43 o -3 0 2 8290.25 7817.38 92.28 o -2 0 2 451.09 434.82 8.32 o -1 0 2 1605.57 1431.83 22.14 o 0 0 2 2.35 2.49 0.37 o 1 0 2 2340.27 2144.60 40.64 o 2 0 2 1924.16 1742.84 17.37 o 3 0 2 4544.97 4234.64 41.34 o 4 0 2 34.82 32.04 0.98 o 5 0 2 8.83 19.34 1.26 o 6 0 2 503.57 540.02 9.33 o 7 0 2 470.00 430.90 6.07 o 8 0 2 161.65 145.26 3.49 o 9 0 2 82.60 79.20 2.64 o 10 0 2 3446.55 3466.18 38.60 o 11 0 2 285.11 290.17 7.54 o 12 0 2 21.00 22.00 1.62 o 13 0 2 120.67 116.60 3.36 o -14 1 2 35.64 31.91 1.20 o -13 1 2 926.73 957.25 9.82 o -12 1 2 99.72 101.48 2.46 o -11 1 2 41.81 41.06 1.64 o -10 1 2 1.86 0.96 0.38 o -9 1 2 73.60 74.82 1.85 o -8 1 2 53.67 59.63 1.45 o -7 1 2 41.20 33.71 1.38 o -6 1 2 3822.17 3841.23 45.50 o -5 1 2 0.68 2.88 0.41 o -4 1 2 48.56 44.19 1.61 o -3 1 2 842.46 782.47 10.93 o -2 1 2 15434.81 16716.21 228.36 o -1 1 2 501.65 437.00 5.10 o 0 1 2 5828.42 5868.89 36.40 o 1 1 2 26.44 32.08 0.66 o 2 1 2 1.68 0.69 0.16 o 3 1 2 21.25 21.72 0.67 o 4 1 2 36.59 55.56 1.22 o 5 1 2 2115.10 2033.34 23.31 o 6 1 2 202.15 193.28 3.00 o 7 1 2 211.90 215.33 2.84 o 8 1 2 187.23 187.06 3.08 o 9 1 2 101.57 102.93 2.32 o 10 1 2 11.12 10.17 0.83 o 11 1 2 776.48 799.42 10.37 o 12 1 2 37.39 37.06 1.27 o 13 1 2 9.23 7.39 0.52 o -14 2 2 128.71 118.27 4.23 o -13 2 2 69.19 68.14 1.51 o -12 2 2 145.46 135.89 2.66 o -11 2 2 198.57 191.28 3.41 o -10 2 2 155.87 156.16 2.28 o -9 2 2 74.57 76.30 1.61 o -8 2 2 298.74 299.60 3.59 o -7 2 2 50.26 44.81 1.04 o -6 2 2 0.25 0.58 0.20 o -5 2 2 886.97 967.26 23.93 o -4 2 2 157.54 166.07 3.34 o -3 2 2 559.09 580.83 8.35 o -2 2 2 605.52 623.35 8.79 o -1 2 2 3492.58 3411.37 32.78 o 0 2 2 602.88 585.27 5.52 o 1 2 2 262.00 252.49 2.88 o 2 2 2 168.18 198.69 1.73 o 3 2 2 3079.77 3001.47 61.50 o 4 2 2 3.58 2.96 0.33 o 5 2 2 2.62 1.42 0.29 o 6 2 2 113.92 113.16 1.90 o 7 2 2 9.05 6.81 0.51 o 8 2 2 1.31 1.80 0.34 o 9 2 2 998.24 953.16 9.08 o 10 2 2 273.58 273.54 3.70 o 11 2 2 173.81 169.76 2.62 o 12 2 2 4.03 4.45 0.42 o 13 2 2 22.64 23.44 1.71 o -13 3 2 35.78 38.24 2.45 o -12 3 2 80.59 74.83 4.32 o -11 3 2 2.14 2.91 0.83 o -10 3 2 0.46 0.38 0.61 o -9 3 2 0.00 0.33 0.43 o -8 3 2 207.31 220.85 4.16 o -7 3 2 23.67 20.46 1.07 o -6 3 2 96.23 97.29 2.25 o -5 3 2 438.25 433.11 5.71 o -4 3 2 65.36 50.71 1.60 o -3 3 2 252.23 265.79 4.31 o -2 3 2 489.96 442.10 4.76 o -1 3 2 253.89 263.81 3.62 o 0 3 2 18.37 16.74 0.86 o 1 3 2 173.14 209.30 2.99 o 2 3 2 62.53 73.51 1.99 o 3 3 2 12.17 8.75 0.67 o 4 3 2 278.37 261.25 3.99 o 5 3 2 14.72 16.99 0.97 o 6 3 2 30.01 31.79 1.80 o 7 3 2 119.88 124.03 3.76 o 8 3 2 86.03 80.28 2.84 o 9 3 2 48.95 39.79 1.88 o 10 3 2 16.88 14.12 1.17 o 11 3 2 18.73 17.37 1.16 o 12 3 2 170.18 174.30 4.22 o -12 4 2 0.05 -0.52 0.52 o -11 4 2 5.18 6.06 0.83 o -10 4 2 6.25 4.57 0.69 o -9 4 2 86.15 81.68 2.98 o -8 4 2 0.13 0.19 0.44 o -7 4 2 36.51 32.91 1.31 o -6 4 2 41.45 42.86 1.53 o -5 4 2 121.21 127.62 2.81 o -4 4 2 2937.90 2992.38 25.83 o -3 4 2 116.13 113.06 2.12 o -2 4 2 55.28 55.51 1.57 o -1 4 2 38.95 42.22 1.14 o 0 4 2 192.05 196.59 3.05 o 1 4 2 14.51 13.03 0.96 o 2 4 2 1415.27 1541.68 25.23 o 3 4 2 1.40 1.23 0.36 o 4 4 2 56.00 54.09 1.73 o 5 4 2 19.80 18.68 1.48 o 6 4 2 127.58 142.82 3.26 o 7 4 2 92.05 84.24 2.78 o 8 4 2 156.21 161.81 4.34 o 9 4 2 53.44 46.80 1.77 o 10 4 2 0.67 0.67 0.33 o 11 4 2 10.84 9.84 1.25 o -10 5 2 29.88 38.68 2.38 o -9 5 2 4.99 5.26 0.75 o -8 5 2 91.78 80.44 2.56 o -7 5 2 6.47 5.76 0.67 o -6 5 2 6.08 7.01 0.85 o -5 5 2 254.76 261.86 9.81 o -4 5 2 32.31 32.29 1.54 o -3 5 2 93.88 93.56 2.64 o -2 5 2 245.53 247.25 4.78 o -1 5 2 83.15 84.74 2.57 o 0 5 2 162.67 174.67 3.38 o 1 5 2 327.36 341.41 4.97 o 2 5 2 140.54 144.10 3.35 o 3 5 2 36.88 35.79 1.62 o 4 5 2 443.65 446.14 8.96 o 5 5 2 72.16 75.94 2.80 o 6 5 2 237.34 215.82 4.09 o 7 5 2 17.07 16.13 1.51 o 8 5 2 91.31 102.93 3.46 o 9 5 2 31.25 30.34 1.20 o -7 6 2 40.60 45.29 1.77 o -6 6 2 0.30 0.65 0.33 o -5 6 2 4.24 4.03 0.60 o -4 6 2 3.93 4.68 0.65 o -3 6 2 67.70 67.48 4.00 o -2 6 2 179.83 183.84 5.55 o -1 6 2 23.92 23.55 1.94 o 0 6 2 83.20 83.98 4.35 o 1 6 2 41.76 43.69 2.55 o 2 6 2 5.88 6.95 0.80 o 3 6 2 84.76 80.23 2.10 o 4 6 2 1.10 2.49 0.45 o 5 6 2 21.31 21.84 1.06 o 6 6 2 5.89 5.40 0.63 o -14 1 3 76.86 76.61 1.98 o -13 1 3 810.60 833.93 7.12 o -12 1 3 1.35 1.41 0.43 o -11 1 3 0.72 0.88 0.41 o -10 1 3 60.16 63.24 1.69 o -9 1 3 64.30 69.56 1.74 o -8 1 3 179.85 183.61 3.69 o -7 1 3 60.38 62.48 1.72 o -6 1 3 236.73 249.39 4.43 o -5 1 3 10.02 7.83 0.77 o -4 1 3 6.45 3.56 0.53 o -3 1 3 7279.92 7187.25 85.50 o -2 1 3 14872.97 15263.69 493.15 o -1 1 3 1375.47 1287.13 8.66 o 0 1 3 57.35 56.89 0.68 o 1 1 3 29.92 25.45 0.44 o 2 1 3 2.10 1.22 0.19 o 3 1 3 1702.95 1641.32 23.02 o 4 1 3 198.67 210.03 2.76 o 5 1 3 708.65 792.67 8.30 o 6 1 3 135.08 138.86 2.21 o 7 1 3 30.30 34.26 1.20 o 8 1 3 187.78 182.46 3.32 o 9 1 3 176.81 173.87 3.68 o 10 1 3 0.43 1.41 0.39 o 11 1 3 127.64 128.47 2.74 o 12 1 3 12.51 11.33 0.69 o 13 1 3 2.43 2.85 0.43 o -14 2 3 10.73 8.51 1.18 o -13 2 3 123.27 122.00 2.32 o -12 2 3 79.79 69.85 1.71 o -11 2 3 47.03 41.10 1.39 o -10 2 3 2.84 1.71 0.39 o -9 2 3 0.85 0.37 0.27 o -8 2 3 2.03 1.48 0.28 o -7 2 3 1.68 1.16 0.26 o -6 2 3 6.02 2.89 0.33 o -5 2 3 5.15 2.93 0.37 o -4 2 3 310.66 347.89 6.96 o -3 2 3 45.17 45.68 1.35 o -2 2 3 535.44 554.72 5.30 o -1 2 3 401.55 442.97 5.94 o 0 2 3 216.53 260.00 2.39 o 1 2 3 10.89 16.14 0.41 o 2 2 3 1453.09 1493.85 13.53 o 3 2 3 585.14 605.57 5.04 o 4 2 3 157.24 150.40 2.33 o 5 2 3 0.08 0.90 0.24 o 6 2 3 341.70 397.84 4.11 o 7 2 3 101.89 114.80 2.24 o 8 2 3 4.48 8.64 0.61 o 9 2 3 35.10 33.86 1.00 o 10 2 3 9.06 7.22 0.66 o 11 2 3 46.87 44.68 1.25 o 12 2 3 0.09 0.15 0.28 o 13 2 3 103.60 123.91 5.79 o -13 3 3 34.08 38.07 2.51 o -12 3 3 0.00 -0.30 0.47 o -11 3 3 2.93 2.27 0.88 o -10 3 3 206.28 198.21 8.70 o -9 3 3 353.83 335.62 5.38 o -8 3 3 505.39 490.63 5.65 o -7 3 3 225.50 214.86 3.34 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