#------------------------------------------------------------------------------ #$Date: 2022-05-22 15:31:33 +0300 (Sun, 22 May 2022) $ #$Revision: 275608 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/89/4038994.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4038994 _cell_angle_alpha 90.000 _cell_angle_beta 100.967 _cell_angle_gamma 90.000 _cell_length_a 8.3082 _cell_length_b 13.8805 _cell_length_c 8.0520 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8199 _cod_data_source_file jw2406.fcf _cod_data_source_block jw2406 _shelx_title ' jw2406_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.24 _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 3606.31 3436.55 47.73 o 2 0 0 6235.01 6330.05 87.80 o 3 0 0 57.80 75.96 1.81 o 4 0 0 43.42 40.10 1.55 o 5 0 0 47.51 41.94 3.51 o 6 0 0 36.24 31.31 3.80 o 7 0 0 346.89 372.21 6.73 o 8 0 0 59.40 60.56 1.60 o 9 0 0 1227.67 1191.51 16.10 o 1 1 0 5739.86 5610.75 56.90 o 2 1 0 65.21 62.58 1.00 o 3 1 0 169.26 181.98 2.46 o 4 1 0 390.28 407.38 5.72 o 5 1 0 34.01 28.88 1.46 o 6 1 0 1.13 -0.16 0.88 o 7 1 0 128.51 129.98 1.89 o 8 1 0 181.98 187.67 2.47 o 9 1 0 15.42 15.51 0.61 o 0 2 0 685.23 662.37 16.21 o 1 2 0 2.40 3.88 0.23 o 2 2 0 689.04 638.49 6.86 o 3 2 0 117.23 120.40 1.97 o 4 2 0 0.01 0.38 0.34 o 5 2 0 355.98 354.75 5.91 o 6 2 0 97.67 88.42 3.44 o 7 2 0 0.05 0.09 0.29 o 8 2 0 43.05 42.11 1.04 o 9 2 0 24.28 22.57 0.82 o 1 3 0 6136.96 5868.53 62.18 o 2 3 0 527.30 452.50 6.11 o 3 3 0 24.65 24.72 0.86 o 4 3 0 140.93 164.61 3.03 o 5 3 0 378.89 377.27 5.91 o 6 3 0 5.90 6.62 0.52 o 7 3 0 11.13 12.39 0.65 o 8 3 0 29.42 28.07 0.92 o 9 3 0 189.77 200.11 2.80 o 0 4 0 627.06 589.94 10.01 o 1 4 0 18.31 17.51 0.65 o 2 4 0 1453.28 1501.40 14.49 o 3 4 0 21.92 27.63 1.03 o 4 4 0 1093.70 1051.54 13.90 o 5 4 0 720.21 750.12 11.41 o 6 4 0 233.41 242.23 3.12 o 7 4 0 63.97 63.26 1.33 o 8 4 0 2.57 3.62 0.50 o 9 4 0 1.29 2.59 0.45 o 1 5 0 14.76 12.19 0.59 o 2 5 0 491.80 520.91 6.09 o 3 5 0 15.77 12.90 0.88 o 4 5 0 92.26 93.49 2.74 o 5 5 0 218.68 208.51 4.77 o 6 5 0 1.68 1.46 0.46 o 7 5 0 58.71 52.85 1.20 o 8 5 0 81.80 84.40 1.61 o 9 5 0 0.13 0.02 0.29 o 0 6 0 1803.55 2049.23 32.59 o 1 6 0 58.96 74.87 1.78 o 2 6 0 100.35 114.43 2.19 o 3 6 0 84.76 77.16 1.86 o 4 6 0 443.18 404.03 6.80 o 5 6 0 0.81 2.12 1.11 o 6 6 0 8.39 9.19 0.55 o 7 6 0 0.02 -0.29 0.29 o 8 6 0 6.25 6.42 0.59 o 9 6 0 7.59 6.33 0.48 o 1 7 0 784.42 790.56 10.54 o 2 7 0 76.87 81.63 1.97 o 3 7 0 465.26 443.30 7.48 o 4 7 0 95.50 92.23 3.00 o 5 7 0 0.06 0.66 0.28 o 6 7 0 56.77 52.95 1.24 o 7 7 0 5.48 5.63 0.56 o 8 7 0 36.28 33.11 0.96 o 9 7 0 0.63 0.50 0.38 o 0 8 0 1002.31 1121.79 22.09 o 1 8 0 231.80 241.42 4.30 o 2 8 0 134.23 114.51 2.75 o 3 8 0 52.79 49.05 2.11 o 4 8 0 28.74 23.79 2.61 o 5 8 0 137.08 140.02 2.29 o 6 8 0 0.31 0.66 0.28 o 7 8 0 11.19 8.36 0.58 o 8 8 0 53.16 53.31 1.21 o 1 9 0 103.59 97.19 2.91 o 2 9 0 4.81 6.64 1.07 o 3 9 0 4.92 4.63 1.75 o 4 9 0 675.90 674.98 8.41 o 5 9 0 1104.06 1134.30 13.70 o 6 9 0 38.41 39.71 1.09 o 7 9 0 12.39 12.86 0.86 o 8 9 0 9.87 9.62 0.62 o 0 10 0 36.33 33.97 4.73 o 1 10 0 64.51 58.92 2.81 o 2 10 0 2.63 2.86 0.86 o 3 10 0 136.17 136.92 2.08 o 4 10 0 330.84 338.33 4.75 o 5 10 0 457.20 468.53 6.33 o 6 10 0 71.70 74.21 1.54 o 7 10 0 0.49 -0.35 0.35 o 8 10 0 0.22 -0.53 0.53 o 1 11 0 50.61 53.89 1.00 o 2 11 0 13.37 13.47 0.49 o 3 11 0 30.29 31.19 0.87 o 4 11 0 65.11 61.52 1.26 o 5 11 0 13.31 13.52 0.67 o 6 11 0 20.76 22.49 0.86 o 7 11 0 0.35 1.40 0.53 o 0 12 0 11.87 12.52 0.70 o 1 12 0 36.86 35.07 0.76 o 2 12 0 7.68 8.14 0.40 o 3 12 0 24.32 25.31 0.73 o 4 12 0 48.01 50.31 1.07 o 5 12 0 110.64 113.70 1.99 o 6 12 0 44.13 50.73 1.54 o 7 12 0 8.12 10.65 1.26 o 1 13 0 100.53 82.79 1.20 o 2 13 0 64.96 59.85 1.04 o 3 13 0 36.99 32.05 0.82 o 4 13 0 4.65 4.83 0.34 o 5 13 0 0.26 0.31 0.38 o 6 13 0 37.57 40.13 1.65 o 0 14 0 326.50 277.48 4.42 o 1 14 0 61.33 57.51 0.96 o 2 14 0 9.30 11.58 0.48 o 3 14 0 18.98 20.54 0.61 o 4 14 0 7.10 7.33 0.34 o 5 14 0 10.28 10.41 0.69 o 1 15 0 24.36 27.68 0.59 o 2 15 0 47.20 44.15 0.76 o 3 15 0 55.00 61.87 1.14 o 4 15 0 38.15 48.66 1.57 o 0 16 0 48.67 46.78 1.03 o 1 16 0 5.46 7.67 0.31 o 2 16 0 1.40 1.65 0.25 o 3 16 0 10.23 10.78 0.34 o -10 1 1 212.57 211.60 3.95 o -9 1 1 71.75 67.31 1.40 o -8 1 1 0.84 1.08 0.38 o -7 1 1 46.75 45.54 1.09 o -6 1 1 1.69 1.61 0.99 o -5 1 1 15.25 16.76 0.96 o -4 1 1 136.63 133.24 2.30 o -3 1 1 873.43 866.83 9.62 o -2 1 1 2878.66 3122.76 30.93 o -1 1 1 147.43 148.22 4.03 o 0 1 1 1044.34 1016.22 9.50 o 1 1 1 1463.69 1404.10 14.07 o 2 1 1 596.76 558.61 6.33 o 3 1 1 146.34 178.77 2.78 o 4 1 1 4.65 3.99 0.59 o 5 1 1 43.93 41.40 1.65 o 6 1 1 6.24 6.44 0.47 o 7 1 1 120.40 123.77 1.85 o 8 1 1 421.44 447.08 5.14 o 9 1 1 143.26 152.08 2.07 o -10 2 1 27.75 22.41 0.80 o -9 2 1 5.45 5.41 0.47 o -8 2 1 11.72 12.65 0.65 o -7 2 1 166.12 180.08 2.67 o -6 2 1 0.02 -0.20 0.92 o -5 2 1 109.33 110.62 3.56 o -4 2 1 0.58 0.86 0.35 o -3 2 1 599.81 573.13 6.98 o -2 2 1 3211.49 3229.38 44.38 o -1 2 1 1948.23 1969.94 29.02 o 0 2 1 2125.92 2044.17 19.03 o 1 2 1 577.33 557.81 5.47 o 2 2 1 78.48 87.33 1.50 o 3 2 1 493.73 548.30 6.54 o 4 2 1 3.62 3.63 0.55 o 5 2 1 299.75 298.75 5.07 o 6 2 1 13.93 16.70 0.69 o 7 2 1 6.04 6.23 0.49 o 8 2 1 91.91 91.50 1.57 o 9 2 1 178.68 175.86 2.36 o -9 3 1 10.65 11.36 0.56 o -8 3 1 25.56 23.23 0.80 o -7 3 1 1.88 2.86 0.50 o -6 3 1 543.31 500.46 9.49 o -5 3 1 1230.04 1194.77 16.47 o -4 3 1 111.17 94.54 1.98 o -3 3 1 111.58 114.58 2.04 o -2 3 1 1512.69 1553.50 18.19 o -1 3 1 2.35 2.04 0.28 o 0 3 1 1361.83 1370.39 13.91 o 1 3 1 350.88 349.66 3.59 o 2 3 1 254.85 235.31 2.81 o 3 3 1 2943.56 3149.78 32.96 o 4 3 1 1094.12 1166.25 14.49 o 5 3 1 19.37 15.10 1.19 o 6 3 1 88.75 86.55 1.43 o 7 3 1 6.73 6.93 0.53 o 8 3 1 61.94 61.48 1.25 o 9 3 1 17.39 16.34 0.63 o -9 4 1 0.28 0.23 0.38 o -8 4 1 5.68 5.82 0.53 o -7 4 1 38.72 38.64 1.03 o -6 4 1 7.85 7.30 0.51 o -5 4 1 87.12 90.85 2.82 o -4 4 1 5.60 6.73 0.62 o -3 4 1 43.90 40.35 1.26 o -2 4 1 254.46 242.35 3.63 o -1 4 1 1969.62 1912.45 26.41 o 0 4 1 76.01 66.08 1.51 o 1 4 1 310.38 298.16 3.50 o 2 4 1 77.16 83.31 1.33 o 3 4 1 219.18 241.70 3.41 o 4 4 1 19.62 16.64 1.04 o 5 4 1 69.43 62.41 2.92 o 6 4 1 6.45 5.79 0.50 o 7 4 1 3.46 1.57 0.44 o 8 4 1 26.32 24.61 1.01 o 9 4 1 18.62 20.82 0.78 o -9 5 1 4.28 3.56 0.48 o -8 5 1 57.72 59.84 1.25 o -7 5 1 0.08 -0.25 0.29 o -6 5 1 4.00 3.63 0.34 o -5 5 1 215.50 204.87 4.68 o -4 5 1 8.23 8.94 0.92 o -3 5 1 569.25 537.88 7.44 o -2 5 1 3.71 5.47 0.55 o -1 5 1 21.97 20.90 0.84 o 0 5 1 5.79 3.93 0.41 o 1 5 1 394.73 374.39 4.11 o 2 5 1 183.52 191.91 2.43 o 3 5 1 483.27 508.91 6.24 o 4 5 1 11.95 9.91 1.03 o 5 5 1 2.53 1.93 1.03 o 6 5 1 100.96 103.58 1.84 o 7 5 1 31.45 29.32 1.00 o 8 5 1 147.14 142.61 2.31 o 9 5 1 14.21 12.21 0.50 o -9 6 1 3.64 3.14 0.49 o -8 6 1 117.65 120.44 2.02 o -7 6 1 7.53 7.46 0.52 o -6 6 1 15.84 15.16 0.65 o -5 6 1 64.90 55.42 3.01 o -4 6 1 86.32 75.51 2.49 o -3 6 1 32.17 27.46 1.16 o -2 6 1 453.23 485.43 6.32 o -1 6 1 1207.43 1381.42 15.47 o 0 6 1 763.31 847.66 9.61 o 1 6 1 36.90 32.94 1.24 o 2 6 1 24.58 23.38 1.00 o 3 6 1 46.01 44.44 1.58 o 4 6 1 45.01 41.29 2.25 o 5 6 1 4.60 4.44 0.49 o 6 6 1 153.81 154.27 2.24 o 7 6 1 36.72 33.17 0.99 o 8 6 1 225.71 214.52 3.07 o 9 6 1 0.94 0.53 0.44 o -9 7 1 136.90 133.72 2.42 o -8 7 1 2.35 2.50 0.39 o -7 7 1 1.99 1.96 0.34 o -6 7 1 114.70 116.89 1.87 o -5 7 1 5.23 5.10 0.45 o -4 7 1 74.51 60.57 2.87 o -3 7 1 29.76 29.80 1.48 o -2 7 1 1709.40 1815.13 22.01 o -1 7 1 1.42 0.46 0.47 o 0 7 1 1484.50 1671.23 18.78 o 1 7 1 31.05 37.99 1.46 o 2 7 1 61.97 73.26 2.01 o 3 7 1 1.26 1.48 0.89 o 4 7 1 276.83 240.00 13.81 o 5 7 1 5.39 4.65 0.56 o 6 7 1 3.39 3.03 0.41 o 7 7 1 296.83 277.88 3.87 o 8 7 1 46.39 46.91 1.12 o -8 8 1 130.32 129.84 2.09 o -7 8 1 54.51 58.74 1.36 o -6 8 1 197.19 193.04 2.78 o -5 8 1 2.41 2.99 0.38 o -4 8 1 312.60 275.20 7.67 o -3 8 1 357.89 318.72 5.89 o -2 8 1 149.94 154.43 3.72 o -1 8 1 520.45 532.81 8.21 o 0 8 1 102.11 111.26 2.75 o 1 8 1 659.45 630.42 8.98 o 2 8 1 314.17 305.13 5.76 o 3 8 1 56.88 56.97 3.12 o 4 8 1 191.59 182.21 4.62 o 5 8 1 10.13 10.68 1.11 o 6 8 1 345.62 340.46 5.29 o 7 8 1 1.85 1.88 0.77 o 8 8 1 59.37 55.90 1.38 o -8 9 1 36.73 36.22 0.88 o -7 9 1 324.55 334.38 4.69 o -6 9 1 1.10 1.68 0.28 o -5 9 1 150.03 150.21 2.22 o -4 9 1 45.76 48.27 1.07 o -3 9 1 223.89 207.30 8.80 o -2 9 1 0.43 1.63 0.86 o -1 9 1 2.77 3.71 0.82 o 0 9 1 22.94 23.05 1.54 o 1 9 1 417.96 419.87 7.54 o 2 9 1 68.20 65.93 2.58 o 3 9 1 228.43 207.94 7.04 o 4 9 1 1.51 0.63 0.45 o 5 9 1 416.89 427.68 8.80 o 6 9 1 84.89 88.59 2.52 o 7 9 1 57.71 54.89 2.12 o 8 9 1 0.22 0.00 1.68 o -8 10 1 1.50 2.40 0.52 o -7 10 1 91.18 93.70 1.78 o -6 10 1 269.89 275.26 3.56 o -5 10 1 8.35 8.14 0.50 o -4 10 1 391.44 396.17 5.02 o -3 10 1 55.10 64.39 1.17 o -2 10 1 54.40 49.19 1.62 o -1 10 1 78.14 74.99 3.02 o 0 10 1 69.01 59.84 3.39 o 1 10 1 56.75 60.01 2.68 o 2 10 1 590.41 569.92 7.14 o 3 10 1 39.02 39.06 1.13 o 4 10 1 211.66 205.56 4.27 o 5 10 1 59.05 62.52 3.39 o 6 10 1 6.10 4.82 0.63 o 7 10 1 4.10 4.10 0.53 o -7 11 1 2.21 2.90 0.74 o -6 11 1 527.25 555.37 6.92 o -5 11 1 1220.98 1265.74 15.18 o -4 11 1 17.89 17.58 0.63 o -3 11 1 155.89 150.35 2.34 o -2 11 1 0.63 0.91 0.26 o -1 11 1 0.22 0.52 0.26 o 0 11 1 0.53 0.27 0.25 o 1 11 1 246.02 243.99 2.87 o 2 11 1 9.49 10.23 0.69 o 3 11 1 2162.41 2177.82 25.75 o 4 11 1 826.29 827.92 15.17 o 5 11 1 15.80 13.24 0.90 o 6 11 1 7.95 6.48 0.63 o 7 11 1 20.38 20.16 1.09 o -7 12 1 31.36 34.50 1.78 o -6 12 1 3.16 3.28 0.40 o -5 12 1 64.32 72.93 1.45 o -4 12 1 193.97 193.99 2.68 o -3 12 1 5.68 4.87 0.30 o -2 12 1 11.41 10.01 0.42 o -1 12 1 639.40 563.08 5.99 o 0 12 1 5.01 4.78 0.31 o 1 12 1 0.48 0.25 0.24 o 2 12 1 317.87 310.34 4.01 o 3 12 1 95.43 100.47 1.68 o 4 12 1 3.37 3.74 0.53 o 5 12 1 50.87 57.01 1.85 o 6 12 1 35.90 39.54 1.26 o -6 13 1 2.40 2.72 0.40 o -5 13 1 31.14 29.32 0.78 o -4 13 1 1.07 0.84 0.28 o -3 13 1 89.79 84.80 1.29 o -2 13 1 228.07 213.75 2.49 o -1 13 1 0.35 0.71 0.24 o 0 13 1 179.78 161.11 2.01 o 1 13 1 131.54 121.84 1.65 o 2 13 1 8.08 8.40 0.40 o 3 13 1 9.48 6.19 0.37 o 4 13 1 7.66 7.65 0.60 o 5 13 1 16.18 14.90 1.33 o 6 13 1 0.07 -0.42 0.42 o -5 14 1 15.94 17.93 0.59 o -4 14 1 71.61 69.40 1.15 o -3 14 1 7.74 9.70 0.40 o -2 14 1 39.56 35.66 0.77 o -1 14 1 0.40 0.45 0.24 o 0 14 1 44.05 40.19 0.77 o 1 14 1 5.77 7.52 0.35 o 2 14 1 109.93 105.04 1.74 o 3 14 1 16.07 18.53 0.64 o 4 14 1 3.21 1.68 0.48 o 5 14 1 2.89 4.08 0.57 o -4 15 1 0.07 0.73 0.30 o -3 15 1 9.63 9.20 0.39 o -2 15 1 0.16 1.77 0.26 o -1 15 1 0.61 0.78 0.35 o 0 15 1 4.71 9.13 0.33 o 1 15 1 2.78 2.17 0.27 o 2 15 1 1.65 3.51 0.31 o 3 15 1 0.71 0.56 0.28 o 4 15 1 0.47 0.63 0.42 o -3 16 1 10.40 11.07 0.47 o -2 16 1 12.54 11.79 0.40 o -1 16 1 12.37 13.77 0.42 o 0 16 1 14.75 13.21 0.36 o 1 16 1 14.95 15.23 0.45 o 2 16 1 10.57 15.26 0.42 o -10 0 2 14.21 11.26 0.84 o -9 0 2 83.35 85.68 2.10 o -8 0 2 11.22 11.22 0.74 o -7 0 2 30.81 28.72 1.21 o -6 0 2 33.98 28.64 2.21 o -5 0 2 42.37 42.76 2.25 o -4 0 2 2178.90 2370.17 37.21 o -3 0 2 2670.23 2779.74 42.76 o -2 0 2 82504.66 78706.58 1791.06 o -1 0 2 685.53 699.83 11.23 o 0 0 2 5292.32 5269.63 73.07 o 1 0 2 44.69 65.99 1.35 o 2 0 2 30.80 27.09 1.36 o 3 0 2 10.89 11.18 0.88 o 4 0 2 90.76 101.67 3.74 o 5 0 2 977.23 921.00 20.72 o 6 0 2 213.40 233.00 3.93 o 7 0 2 2732.60 2759.59 36.65 o 8 0 2 238.32 253.85 4.32 o 9 0 2 4.78 6.59 0.76 o -10 1 2 79.08 75.74 1.43 o -9 1 2 34.90 33.48 0.95 o -8 1 2 0.16 -0.20 0.30 o -7 1 2 2.09 1.45 0.41 o -6 1 2 161.97 148.59 5.18 o -5 1 2 24.43 22.14 1.17 o -4 1 2 36.91 38.30 1.38 o -3 1 2 3213.82 3452.09 33.38 o -2 1 2 133.36 134.18 2.23 o -1 1 2 3063.91 3356.95 40.19 o 0 1 2 84.81 82.83 1.12 o 1 1 2 293.21 315.36 3.32 o 2 1 2 442.14 459.54 6.03 o 3 1 2 108.95 113.45 2.15 o 4 1 2 13.75 9.48 0.96 o 5 1 2 296.61 288.73 5.44 o 6 1 2 336.25 353.13 3.93 o 7 1 2 41.64 39.77 1.00 o 8 1 2 117.50 119.84 1.79 o 9 1 2 6.05 6.30 0.33 o -10 2 2 6.21 5.13 0.34 o -9 2 2 0.50 0.11 0.45 o -8 2 2 16.30 17.04 0.71 o -7 2 2 198.03 203.91 2.73 o -6 2 2 0.07 0.49 0.90 o -5 2 2 0.02 -0.64 0.64 o -4 2 2 195.80 189.07 3.04 o -3 2 2 18.11 19.74 0.77 o -2 2 2 145.88 169.97 2.49 o -1 2 2 36.22 34.77 0.84 o 0 2 2 594.07 572.13 5.59 o 1 2 2 612.72 648.59 6.13 o 2 2 2 2.18 3.71 0.35 o 3 2 2 361.46 374.69 5.12 o 4 2 2 317.26 329.36 5.56 o 5 2 2 0.74 2.53 0.87 o 6 2 2 177.99 175.28 2.25 o 7 2 2 55.70 56.04 1.20 o 8 2 2 118.53 118.55 1.65 o 9 2 2 39.81 38.83 0.82 o -9 3 2 4.99 4.11 0.36 o -8 3 2 1.88 1.72 0.37 o -7 3 2 154.44 161.21 2.26 o -6 3 2 51.65 56.56 1.98 o -5 3 2 16.41 16.20 1.25 o -4 3 2 160.09 148.21 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