#------------------------------------------------------------------------------ #$Date: 2022-06-18 18:03:45 +0300 (Sat, 18 Jun 2022) $ #$Revision: 276095 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039001.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_4039001 _cell_angle_alpha 90.000 _cell_angle_beta 92.021 _cell_angle_gamma 90.000 _cell_length_a 3.8692 _cell_length_b 13.0002 _cell_length_c 13.4342 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8110 _cod_data_source_file COERU.fcf _cod_data_source_block jw2328 _shelx_title ' jw2328_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1709.29 1712.50 46.36 o 1 1 0 491.49 579.12 9.21 o 2 1 0 1.13 1.10 0.42 o 3 1 0 72.81 73.98 4.52 o 0 2 0 9.71 8.05 0.39 o 1 2 0 403.87 363.48 7.20 o 2 2 0 202.46 199.11 5.16 o 3 2 0 0.14 0.27 0.21 o 4 2 0 11.17 10.86 0.95 o 1 3 0 148.70 175.70 3.46 o 2 3 0 26.45 24.75 1.52 o 3 3 0 118.96 121.40 2.33 o 4 3 0 5.10 3.48 0.47 o 0 4 0 1849.82 1828.59 39.65 o 1 4 0 27.34 29.20 1.15 o 2 4 0 170.50 180.87 5.49 o 3 4 0 40.48 39.78 0.86 o 4 4 0 12.34 14.81 0.49 o 1 5 0 109.74 152.59 3.18 o 2 5 0 179.30 158.45 4.96 o 3 5 0 13.33 13.91 0.45 o 4 5 0 74.80 72.32 1.59 o 0 6 0 237.92 233.60 5.94 o 1 6 0 14.33 15.61 0.93 o 2 6 0 1.54 7.30 1.16 o 3 6 0 97.56 96.21 1.67 o 4 6 0 33.34 31.80 0.71 o 1 7 0 288.95 275.98 5.65 o 2 7 0 170.39 141.24 5.81 o 3 7 0 553.13 635.65 9.98 o 4 7 0 21.30 22.53 0.56 o 0 8 0 861.96 824.27 22.16 o 1 8 0 102.94 100.09 3.16 o 2 8 0 481.27 539.37 7.91 o 3 8 0 25.19 23.14 0.56 o 4 8 0 21.19 25.21 0.73 o 1 9 0 349.09 295.66 7.76 o 2 9 0 331.06 322.60 4.67 o 3 9 0 12.19 16.08 0.77 o 0 10 0 84.97 69.60 2.10 o 1 10 0 13.95 16.94 0.53 o 2 10 0 10.82 15.71 0.85 o 3 10 0 0.16 0.15 0.16 o 1 11 0 112.47 108.33 2.14 o 2 11 0 14.82 15.92 0.49 o 3 11 0 3.82 5.19 0.23 o 0 12 0 174.20 155.27 4.14 o 1 12 0 25.03 23.14 0.63 o 2 12 0 44.11 43.50 0.90 o 3 12 0 51.32 53.88 1.11 o 1 13 0 1.49 1.44 0.24 o 2 13 0 7.54 6.93 0.32 o 0 14 0 10.78 11.16 0.74 o 1 14 0 53.09 50.59 1.11 o 2 14 0 89.34 90.38 1.90 o 1 15 0 11.02 10.31 0.49 o 0 16 0 10.88 10.00 0.97 o -3 0 1 66.18 57.87 3.45 o -1 0 1 13.51 6.61 2.54 o 1 0 1 3793.68 3148.04 58.64 o -4 1 1 97.35 90.86 4.01 o -3 1 1 66.40 64.40 1.87 o -2 1 1 959.97 920.39 18.93 o -1 1 1 6043.96 5899.96 109.52 o 0 1 1 892.29 921.11 13.82 o 2 1 1 5.74 12.60 1.29 o -4 2 1 2.85 2.01 0.25 o -3 2 1 238.04 235.33 4.13 o -2 2 1 71.72 70.93 2.54 o -1 2 1 12718.42 11945.72 209.34 o 0 2 1 1765.33 1788.71 28.91 o 1 2 1 492.04 983.16 17.71 o 2 2 1 222.36 196.53 5.42 o 3 2 1 72.00 77.36 2.52 o -4 3 1 0.41 0.38 0.19 o -3 3 1 31.28 31.74 0.73 o -2 3 1 143.94 137.37 4.32 o -1 3 1 79.54 103.88 2.31 o 0 3 1 338.15 335.56 5.39 o 1 3 1 640.34 638.61 13.21 o 2 3 1 144.27 122.04 4.62 o 3 3 1 10.02 10.19 0.41 o 4 3 1 1.73 0.59 0.32 o -4 4 1 1.24 1.72 0.19 o -3 4 1 19.77 22.24 0.54 o -2 4 1 1.37 2.97 0.78 o -1 4 1 20.40 22.45 0.95 o 0 4 1 176.17 165.65 2.93 o 1 4 1 0.82 4.09 0.45 o 2 4 1 25.65 37.42 1.91 o 3 4 1 11.76 13.25 0.45 o 4 4 1 46.54 45.13 1.53 o -4 5 1 153.46 159.09 3.11 o -3 5 1 12.63 11.94 0.38 o -2 5 1 1.12 4.15 0.88 o -1 5 1 194.29 228.47 4.32 o 0 5 1 2.78 1.37 0.31 o 1 5 1 854.01 819.96 15.68 o 2 5 1 367.67 329.62 8.86 o 3 5 1 6.07 8.91 0.33 o 4 5 1 13.60 14.83 0.53 o -4 6 1 42.19 42.80 0.91 o -3 6 1 46.46 45.40 0.87 o -2 6 1 222.41 192.31 5.77 o -1 6 1 8.13 10.52 0.75 o 0 6 1 1125.30 1130.70 17.62 o 1 6 1 120.68 114.85 2.88 o 2 6 1 17.88 19.67 1.71 o 3 6 1 40.67 47.36 0.90 o 4 6 1 16.55 15.25 0.48 o -4 7 1 25.23 23.78 0.55 o -3 7 1 521.03 520.43 7.66 o -2 7 1 117.18 96.09 3.56 o -1 7 1 626.13 609.87 11.06 o 0 7 1 693.51 713.86 12.42 o 1 7 1 2.89 7.53 0.82 o 2 7 1 13.73 22.37 1.21 o 3 7 1 15.94 19.07 0.50 o 4 7 1 133.71 135.66 2.67 o -4 8 1 22.79 22.90 0.56 o -3 8 1 241.24 243.05 3.68 o -1 8 1 25.18 32.46 1.76 o 0 8 1 72.42 74.14 2.34 o 1 8 1 812.88 711.23 14.46 o 2 8 1 574.73 601.96 8.82 o 3 8 1 75.15 76.98 1.33 o 4 8 1 102.90 115.58 2.40 o -3 9 1 0.12 8.91 1.32 o -2 9 1 187.48 211.88 3.15 o -1 9 1 49.33 37.45 2.42 o 0 9 1 27.48 23.44 1.54 o 1 9 1 0.24 1.24 0.77 o 2 9 1 935.82 972.50 14.16 o 3 9 1 73.44 99.34 2.21 o -3 10 1 55.08 52.93 0.92 o -2 10 1 67.47 64.61 1.19 o -1 10 1 265.14 273.09 4.83 o 0 10 1 29.02 28.65 0.70 o 1 10 1 222.33 212.01 3.63 o 2 10 1 50.05 50.22 0.98 o 3 10 1 3.38 3.66 0.22 o -3 11 1 1.78 1.88 0.16 o -2 11 1 6.75 6.67 0.30 o -1 11 1 1.02 1.14 0.24 o 0 11 1 0.07 0.70 0.18 o 1 11 1 7.06 6.96 0.43 o 2 11 1 14.43 14.86 0.46 o 3 11 1 0.33 0.54 0.14 o -3 12 1 7.61 8.96 0.31 o -2 12 1 0.77 0.93 0.18 o -1 12 1 1.42 1.61 0.23 o 0 12 1 8.07 5.95 0.33 o 1 12 1 4.42 3.92 0.29 o 2 12 1 6.76 6.64 0.32 o 3 12 1 27.93 30.43 0.92 o -2 13 1 34.89 34.28 0.77 o -1 13 1 23.25 23.37 0.65 o 0 13 1 0.02 0.32 0.19 o 1 13 1 4.03 2.99 0.24 o 2 13 1 37.31 39.60 0.86 o -2 14 1 17.76 17.87 0.53 o -1 14 1 0.01 0.79 0.19 o 0 14 1 43.38 37.22 0.92 o 1 14 1 58.09 49.46 1.15 o 2 14 1 64.06 59.71 1.29 o -1 15 1 8.44 8.86 0.33 o 0 15 1 11.94 12.37 0.68 o 1 15 1 0.87 0.49 0.15 o -4 0 2 2.75 4.30 0.40 o -2 0 2 33.34 30.58 1.88 o 0 0 2 15.30 11.72 0.86 o 2 0 2 311.87 307.85 8.94 o -4 1 2 7.20 5.46 0.31 o -3 1 2 3.91 4.14 0.27 o -2 1 2 481.87 459.50 9.19 o -1 1 2 7012.43 7083.56 124.90 o 0 1 2 1804.36 1913.32 29.73 o 1 1 2 1927.09 2563.35 53.58 o 2 1 2 5.47 7.30 0.74 o -4 2 2 26.20 24.85 0.64 o -3 2 2 78.25 78.81 1.40 o -2 2 2 1.90 5.32 0.74 o -1 2 2 1954.81 1886.00 30.95 o 0 2 2 1579.53 1589.72 24.83 o 1 2 2 95.17 154.21 3.45 o 2 2 2 863.50 811.81 16.38 o 3 2 2 0.02 0.68 0.31 o -4 3 2 45.51 44.56 1.00 o -3 3 2 163.35 172.80 2.96 o -2 3 2 1270.14 1173.68 23.61 o -1 3 2 46.72 46.48 1.32 o 0 3 2 0.39 0.57 0.21 o 1 3 2 117.67 101.50 2.47 o 2 3 2 399.93 381.35 9.60 o 3 3 2 49.21 53.02 1.28 o 4 3 2 12.15 13.32 0.80 o -4 4 2 2.31 2.22 0.19 o -3 4 2 22.20 23.18 0.56 o -2 4 2 395.68 390.73 8.94 o -1 4 2 497.78 516.96 10.17 o 0 4 2 657.25 673.16 10.98 o 1 4 2 27.44 55.97 2.63 o 2 4 2 8.77 9.44 1.18 o 3 4 2 26.02 25.31 0.63 o 4 4 2 4.41 5.82 0.53 o -4 5 2 198.34 208.68 3.65 o -3 5 2 251.19 265.15 4.27 o -2 5 2 52.28 59.74 2.44 o -1 5 2 1735.30 1805.57 32.96 o 0 5 2 399.31 390.23 6.72 o 1 5 2 93.35 120.82 3.88 o 2 5 2 20.21 19.04 1.78 o 3 5 2 78.57 76.03 1.46 o 4 5 2 11.03 11.23 0.43 o -4 6 2 141.74 145.53 2.70 o -3 6 2 1.29 3.02 0.27 o -2 6 2 3.65 1.83 0.92 o -1 6 2 6.10 8.29 0.76 o 0 6 2 1295.74 1298.21 20.10 o 1 6 2 26.92 25.79 1.36 o 2 6 2 2.46 2.38 1.09 o 3 6 2 434.52 435.78 6.89 o 4 6 2 11.93 19.81 0.58 o -4 7 2 46.94 51.69 1.07 o -3 7 2 13.79 16.16 0.47 o -2 7 2 31.66 33.65 1.21 o -1 7 2 102.95 143.98 3.42 o 0 7 2 73.48 83.96 2.21 o 1 7 2 796.71 730.42 14.46 o 2 7 2 48.73 49.14 1.52 o 3 7 2 18.30 23.68 0.72 o 4 7 2 8.15 7.37 0.32 o -4 8 2 6.74 8.67 0.30 o -3 8 2 3.75 5.00 0.27 o -2 8 2 0.20 12.01 0.88 o -1 8 2 14.35 13.82 1.40 o 0 8 2 11.52 12.97 1.10 o 1 8 2 24.40 23.96 1.63 o 2 8 2 165.63 176.11 2.64 o 3 8 2 118.88 122.60 2.08 o 4 8 2 23.85 21.75 0.69 o -3 9 2 13.49 13.21 0.39 o -2 9 2 169.32 165.37 2.50 o -1 9 2 9.59 7.09 1.12 o 0 9 2 107.22 94.19 3.12 o 1 9 2 98.30 80.91 2.95 o 2 9 2 13.07 12.54 0.41 o 3 9 2 21.83 21.63 0.52 o -3 10 2 20.78 20.32 0.45 o -2 10 2 84.84 103.02 1.82 o 0 10 2 460.54 437.66 7.63 o 1 10 2 992.51 989.58 17.61 o 2 10 2 319.76 324.31 4.72 o 3 10 2 92.60 93.47 1.61 o -3 11 2 67.10 69.09 1.54 o -2 11 2 0.12 1.66 0.22 o -1 11 2 34.12 40.45 1.31 o 0 11 2 0.89 1.68 0.22 o 1 11 2 733.58 690.79 11.28 o 2 11 2 1.08 2.35 0.23 o 3 11 2 0.01 0.68 0.15 o -3 12 2 20.34 24.19 0.68 o -2 12 2 2.83 2.97 0.25 o -1 12 2 40.56 39.26 0.91 o 0 12 2 90.39 79.47 1.52 o 1 12 2 0.26 0.56 0.21 o 2 12 2 2.59 2.52 0.22 o 3 12 2 6.75 9.27 0.50 o -2 13 2 2.07 3.77 0.25 o -1 13 2 0.19 0.30 0.19 o 0 13 2 54.44 49.03 1.11 o 1 13 2 15.51 13.10 0.49 o 2 13 2 1.87 2.77 0.23 o -2 14 2 11.09 9.97 0.36 o -1 14 2 0.54 0.66 0.18 o 0 14 2 3.15 3.31 0.25 o 1 14 2 10.82 8.89 0.38 o 2 14 2 23.41 20.21 0.55 o -1 15 2 10.58 9.30 0.32 o 0 15 2 0.97 0.56 0.18 o 1 15 2 131.57 116.10 2.77 o -3 0 3 35.25 38.61 1.17 o -1 0 3 5.73 12.11 1.21 o 1 0 3 1022.69 881.24 22.88 o -4 1 3 1.74 1.96 0.20 o -3 1 3 7.44 9.07 0.36 o -2 1 3 244.84 238.14 5.19 o -1 1 3 46.22 46.21 1.37 o 0 1 3 328.16 343.18 5.92 o 1 1 3 638.92 589.83 12.44 o 2 1 3 11.65 16.84 1.39 o 3 1 3 16.64 24.79 2.70 o -4 2 3 10.15 10.24 0.38 o -3 2 3 31.07 33.25 0.72 o -2 2 3 484.29 456.69 9.34 o -1 2 3 254.69 242.89 4.30 o 0 2 3 0.35 0.39 0.24 o 1 2 3 3.24 8.36 0.71 o 2 2 3 199.50 212.63 6.76 o 3 2 3 120.10 128.80 8.83 o -4 3 3 35.20 34.03 0.82 o -3 3 3 121.00 120.52 2.04 o -2 3 3 3622.95 3490.34 63.23 o -1 3 3 775.06 785.71 13.89 o 0 3 3 1087.32 1070.45 16.41 o 1 3 3 80.96 107.16 2.65 o 2 3 3 69.73 120.22 4.38 o 3 3 3 0.38 1.10 0.23 o 4 3 3 0.00 0.97 0.43 o -4 4 3 33.39 30.31 0.68 o -3 4 3 51.10 54.53 1.00 o -2 4 3 256.73 211.70 5.29 o -1 4 3 93.05 97.96 2.28 o 0 4 3 269.44 274.95 4.91 o 1 4 3 1197.72 1139.26 19.26 o 2 4 3 155.96 144.96 5.46 o 3 4 3 41.08 35.70 0.81 o 4 4 3 0.62 0.94 0.30 o -4 5 3 78.05 78.75 1.48 o -3 5 3 42.55 50.14 0.95 o -2 5 3 204.69 175.64 5.10 o -1 5 3 1240.73 1348.05 22.72 o 0 5 3 878.07 903.73 15.41 o 1 5 3 102.83 178.74 4.31 o 2 5 3 73.19 69.89 3.49 o 3 5 3 16.02 17.05 0.52 o 4 5 3 11.20 9.24 0.43 o -4 6 3 77.97 74.51 1.35 o -3 6 3 14.35 17.10 0.48 o -2 6 3 234.74 204.89 5.62 o -1 6 3 5.46 20.35 1.17 o 0 6 3 486.74 470.43 8.53 o 1 6 3 2.35 4.01 0.66 o 2 6 3 101.66 95.15 5.89 o 3 6 3 161.85 171.91 2.95 o 4 6 3 15.72 15.33 0.54 o -4 7 3 0.42 1.12 0.16 o -3 7 3 0.78 0.74 0.18 o -2 7 3 59.32 67.90 1.36 o -1 7 3 104.32 93.87 2.61 o 0 7 3 42.91 40.06 1.54 o 1 7 3 13.46 13.94 1.10 o 2 7 3 50.77 50.30 0.90 o 3 7 3 74.89 75.05 1.36 o 4 7 3 13.45 14.78 0.46 o -4 8 3 18.97 22.19 0.57 o -3 8 3 16.04 15.39 0.44 o -2 8 3 77.45 78.37 1.38 o -1 8 3 313.14 267.28 6.53 o 0 8 3 185.14 160.57 4.19 o 1 8 3 0.13 2.30 0.83 o 2 8 3 196.71 192.75 2.88 o 3 8 3 2.98 3.48 0.23 o 4 8 3 0.01 1.23 0.35 o -3 9 3 0.61 0.86 0.16 o -2 9 3 43.15 42.60 0.84 o -1 9 3 46.64 73.38 2.95 o 0 9 3 137.50 112.67 3.54 o 1 9 3 773.66 767.26 11.70 o 2 9 3 23.28 26.07 0.58 o 3 9 3 27.85 25.23 0.61 o -3 10 3 35.15 33.06 0.80 o -2 10 3 0.02 9.85 0.91 o -1 10 3 2.59 7.12 0.53 o 0 10 3 177.28 180.14 3.51 o 1 10 3 240.67 230.48 3.92 o 2 10 3 173.06 166.99 2.69 o 3 10 3 0.07 0.63 0.16 o -3 11 3 39.51 33.30 0.88 o -2 11 3 3.98 3.89 0.27 o -1 11 3 311.39 279.69 4.72 o 0 11 3 425.53 404.28 7.67 o 1 11 3 0.50 2.03 0.24 o 2 11 3 0.00 0.26 0.18 o 3 11 3 40.08 41.71 0.85 o -3 12 3 37.07 42.54 1.20 o -2 12 3 40.63 39.51 0.91 o -1 12 3 51.12 54.61 1.12 o 0 12 3 241.76 262.37 5.07 o 1 12 3 152.97 142.86 2.72 o 2 12 3 5.25 6.14 0.28 o 3 12 3 257.93 252.63 10.58 o -2 13 3 6.43 6.53 0.31 o -1 13 3 37.06 30.58 0.73 o 0 13 3 311.84 275.90 5.31 o 1 13 3 56.89 51.88 1.14 o 2 13 3 0.35 0.44 0.15 o -2 14 3 32.80 29.37 0.82 o -1 14 3 3.05 3.88 0.25 o 0 14 3 0.34 0.08 0.17 o 1 14 3 39.11 35.60 0.86 o 2 14 3 0.86 1.03 0.17 o -1 15 3 28.96 26.85 1.35 o 0 15 3 0.01 0.10 0.14 o 1 15 3 5.81 4.63 0.37 o -4 0 4 9.52 7.48 0.45 o -2 0 4 34.92 41.51 4.74 o 0 0 4 1801.72 1892.58 43.51 o 2 0 4 370.55 324.21 13.06 o -4 1 4 12.29 12.98 0.41 o -3 1 4 103.41 112.90 1.86 o -2 1 4 80.58 74.46 2.47 o -1 1 4 109.07 106.95 2.26 o 0 1 4 252.84 233.67 4.30 o 1 1 4 103.08 84.18 2.31 o 2 1 4 271.27 241.85 8.91 o 3 1 4 100.11 107.25 3.36 o -4 2 4 0.68 0.69 0.17 o -3 2 4 2.37 4.09 0.38 o -2 2 4 276.87 269.84 5.99 o -1 2 4 28.57 26.60 1.14 o 0 2 4 621.57 667.70 11.24 o 1 2 4 609.53 581.96 13.50 o 2 2 4 2.77 4.43 1.16 o 3 2 4 7.66 10.45 0.52 o -4 3 4 44.64 42.28 0.83 o -3 3 4 0.15 0.74 0.18 o -2 3 4 96.60 94.82 3.09 o -1 3 4 519.46 550.85 9.01 o 0 3 4 217.40 244.08 4.19 o 1 3 4 47.62 91.62 4.18 o 2 3 4 49.32 40.55 3.74 o 3 3 4 1.22 1.82 0.24 o 4 3 4 1.61 2.09 0.61 o -4 4 4 8.65 9.56 0.33 o -3 4 4 928.02 938.71 14.12 o -2 4 4 112.69 131.43 3.91 o -1 4 4 279.01 273.86 4.90 o 0 4 4 28.77 23.68 0.82 o 1 4 4 99.51 99.12 2.62 o 2 4 4 943.10 896.85 26.09 o 3 4 4 133.82 127.51 2.24 o 4 4 4 0.21 -0.04 0.29 o -4 5 4 28.27 29.19 0.66 o -3 5 4 356.99 372.06 5.53 o -2 5 4 282.45 261.67 6.73 o -1 5 4 213.30 207.59 4.57 o 0 5 4 289.15 295.06 5.63 o 1 5 4 168.01 158.66 3.90 o 2 5 4 440.65 371.69 19.12 o 3 5 4 0.74 1.80 0.24 o 4 5 4 182.23 189.13 4.98 o -4 6 4 37.30 38.42 0.80 o -3 6 4 73.53 80.26 1.36 o -2 6 4 31.70 25.69 1.84 o -1 6 4 220.21 214.64 4.76 o 0 6 4 245.75 242.47 4.86 o 1 6 4 10.59 19.37 1.59 o 2 6 4 40.04 37.23 1.18 o 3 6 4 9.85 10.08 0.37 o 4 6 4 44.74 45.46 1.12 o -4 7 4 2.79 2.54 0.17 o -3 7 4 39.79 37.84 0.72 o -2 7 4 97.52 108.73 1.67 o -1 7 4 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