#------------------------------------------------------------------------------ #$Date: 2023-12-05 15:42:15 +0200 (Tue, 05 Dec 2023) $ #$Revision: 288037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039025.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_4039025 _cell_angle_alpha 90.000 _cell_angle_beta 101.064 _cell_angle_gamma 90.000 _cell_length_a 7.7694 _cell_length_b 5.5029 _cell_length_c 7.4694 _exptl_crystal_F_000 148.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file BTA.fcf _cod_data_source_block jw24754 _shelx_title ' jw24754_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.56 _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 0 348.90 283.72 10.71 o 2 0 0 616.97 533.20 16.43 o 3 0 0 774.53 785.25 20.94 o 4 0 0 83.03 98.58 2.71 o 5 0 0 11.49 14.32 0.53 o 6 0 0 1106.90 1150.20 25.09 o 7 0 0 212.59 234.07 5.29 o 8 0 0 44.55 52.36 1.57 o 9 0 0 9.78 10.93 0.73 o 10 0 0 0.08 2.35 1.50 o 1 1 0 7.94 7.84 0.22 o 2 1 0 0.01 -0.01 0.08 o 3 1 0 0.94 1.00 0.10 o 4 1 0 0.00 -0.05 0.14 o 5 1 0 2.05 2.57 0.24 o 6 1 0 2.32 2.33 0.21 o 7 1 0 0.01 0.56 0.20 o 8 1 0 0.08 0.08 0.32 o 9 1 0 0.29 0.09 0.35 o 10 1 0 0.07 1.54 0.78 o 0 2 0 1778.18 1833.55 69.78 o 1 2 0 35.87 33.58 0.70 o 2 2 0 7.51 6.48 0.25 o 3 2 0 1255.27 1264.11 40.25 o 4 2 0 27.08 31.28 0.75 o 5 2 0 32.96 34.46 0.67 o 6 2 0 148.43 140.05 2.31 o 7 2 0 11.60 10.08 0.43 o 8 2 0 10.62 10.11 0.42 o 9 2 0 85.55 108.86 2.96 o 1 3 0 50.49 55.06 1.23 o 2 3 0 14.46 16.33 0.39 o 3 3 0 0.86 1.10 0.16 o 4 3 0 6.97 6.60 0.21 o 5 3 0 10.28 9.11 0.37 o 6 3 0 1.99 2.04 0.26 o 7 3 0 8.73 8.30 0.38 o 8 3 0 0.16 -0.05 0.50 o 9 3 0 2.72 4.53 1.96 o 0 4 0 7.42 11.68 0.44 o 1 4 0 35.12 40.97 1.00 o 2 4 0 18.82 20.64 0.50 o 3 4 0 324.83 343.15 6.14 o 4 4 0 65.57 64.93 1.28 o 5 4 0 9.19 9.16 0.38 o 6 4 0 4.42 2.16 0.40 o 7 4 0 7.44 5.86 0.53 o 8 4 0 0.11 -2.83 2.83 o 1 5 0 13.52 14.96 0.50 o 2 5 0 62.08 67.54 1.38 o 3 5 0 2.19 2.22 0.22 o 4 5 0 50.02 50.76 1.19 o 5 5 0 0.64 1.22 0.55 o 6 5 0 1.91 1.82 0.59 o 7 5 0 6.33 8.50 3.40 o 0 6 0 21.85 21.73 1.21 o 1 6 0 10.20 10.62 0.63 o 2 6 0 2.20 1.98 0.27 o 3 6 0 19.98 18.67 1.01 o 4 6 0 3.34 3.64 1.15 o 5 6 0 2.73 5.38 3.63 o 1 7 0 16.89 16.85 2.44 o 2 7 0 12.64 7.44 3.11 o 3 7 0 0.83 0.34 2.62 o -10 1 1 8.07 9.14 0.94 o -9 1 1 14.15 15.49 0.67 o -8 1 1 0.11 0.27 0.27 o -7 1 1 99.00 102.95 1.69 o -6 1 1 99.31 99.37 1.88 o -5 1 1 3.17 3.15 0.20 o -4 1 1 70.45 80.03 1.55 o -3 1 1 156.81 152.66 4.48 o -2 1 1 83.53 80.40 2.03 o -1 1 1 722.61 671.77 14.59 o 0 1 1 1286.05 1228.61 46.66 o 1 1 1 1.30 1.73 0.09 o 2 1 1 68.60 64.89 1.19 o 3 1 1 130.20 147.47 2.66 o 4 1 1 76.21 85.13 1.61 o 5 1 1 51.06 54.69 0.98 o 6 1 1 144.52 146.49 2.13 o 7 1 1 8.11 9.75 0.42 o 8 1 1 4.93 6.49 0.39 o 9 1 1 8.96 10.90 0.62 o -9 2 1 2.84 3.35 0.89 o -8 2 1 3.11 2.76 0.33 o -7 2 1 9.92 8.69 0.37 o -6 2 1 59.25 52.74 1.13 o -5 2 1 8.41 9.51 0.27 o -4 2 1 27.39 26.49 0.52 o -3 2 1 13.56 17.36 0.42 o -2 2 1 6.43 8.45 0.30 o -1 2 1 1.96 3.11 0.12 o 0 2 1 423.20 502.59 13.40 o 1 2 1 0.03 0.25 0.07 o 2 2 1 74.49 71.37 1.48 o 3 2 1 8.00 9.26 0.26 o 4 2 1 6.40 7.38 0.31 o 5 2 1 0.12 0.19 0.15 o 6 2 1 75.38 69.77 1.31 o 7 2 1 6.59 5.40 0.31 o 8 2 1 7.45 7.08 0.39 o 9 2 1 0.51 0.23 0.88 o -9 3 1 0.00 0.39 1.48 o -8 3 1 3.64 3.14 0.44 o -7 3 1 83.70 74.34 1.43 o -6 3 1 70.46 56.14 1.07 o -5 3 1 9.91 9.23 0.36 o -4 3 1 8.70 8.98 0.24 o -3 3 1 11.92 14.20 0.49 o -2 3 1 76.01 70.83 1.58 o -1 3 1 176.86 197.65 4.32 o 0 3 1 444.37 507.00 11.05 o 1 3 1 18.11 15.37 0.41 o 2 3 1 9.56 11.63 0.38 o 3 3 1 21.02 22.16 0.48 o 4 3 1 48.32 43.99 0.80 o 5 3 1 16.40 13.65 0.33 o 6 3 1 127.41 106.62 2.22 o 7 3 1 0.77 0.75 0.29 o 8 3 1 0.01 -0.32 0.72 o 9 3 1 6.93 5.66 2.29 o -8 4 1 0.92 2.34 2.09 o -7 4 1 5.90 4.98 0.47 o -6 4 1 15.50 14.23 0.72 o -5 4 1 24.62 20.40 0.59 o -4 4 1 2.56 2.04 0.29 o -3 4 1 121.48 113.81 2.08 o -2 4 1 0.08 0.28 0.15 o -1 4 1 1.47 2.29 0.15 o 0 4 1 83.51 86.54 1.80 o 1 4 1 24.40 23.64 0.51 o 2 4 1 2.34 2.57 0.18 o 3 4 1 133.38 126.06 2.21 o 4 4 1 5.73 5.79 0.29 o 5 4 1 0.00 -0.08 0.22 o 6 4 1 30.62 28.06 0.97 o 7 4 1 0.53 1.29 0.53 o 8 4 1 4.11 4.48 3.68 o -7 5 1 0.08 -0.55 2.63 o -6 5 1 0.16 0.78 0.82 o -5 5 1 3.86 3.46 0.44 o -4 5 1 147.58 142.18 2.80 o -3 5 1 255.36 250.50 4.79 o -2 5 1 1.25 1.51 0.20 o -1 5 1 3.38 3.86 0.26 o 0 5 1 1.79 3.50 0.35 o 1 5 1 22.46 21.15 0.52 o 2 5 1 79.64 80.47 1.62 o 3 5 1 293.77 278.75 5.03 o 4 5 1 5.42 4.03 0.52 o 5 5 1 5.63 5.24 0.42 o 6 5 1 0.48 -0.35 0.59 o 7 5 1 8.89 14.62 3.78 o -5 6 1 0.01 -3.91 3.91 o -4 6 1 32.43 30.71 1.06 o -3 6 1 33.66 34.40 1.15 o -2 6 1 7.34 6.52 0.68 o -1 6 1 0.37 0.33 0.25 o 0 6 1 21.03 19.37 0.80 o 1 6 1 0.00 0.94 0.29 o 2 6 1 20.38 20.55 0.69 o 3 6 1 56.74 51.74 1.43 o 4 6 1 0.23 -0.86 1.16 o 5 6 1 0.60 2.67 4.11 o -3 7 1 30.65 27.59 3.52 o -2 7 1 1.31 2.12 2.49 o -1 7 1 5.66 3.42 2.11 o 0 7 1 33.23 33.27 4.73 o 1 7 1 0.01 3.03 1.80 o 2 7 1 0.05 3.43 4.79 o -10 0 2 7.50 10.38 3.00 o -9 0 2 8.53 7.52 0.70 o -8 0 2 7.98 9.00 0.52 o -7 0 2 159.53 153.52 4.95 o -6 0 2 113.99 115.66 2.92 o -5 0 2 9.14 10.28 0.54 o -4 0 2 127.44 150.50 4.69 o -3 0 2 61.35 74.85 1.83 o -2 0 2 10.99 8.60 0.17 o -1 0 2 1159.82 1102.21 41.82 o 0 0 2 1114.29 1069.26 28.72 o 1 0 2 6.39 4.93 0.16 o 2 0 2 81.04 96.19 2.14 o 3 0 2 187.30 215.00 5.17 o 4 0 2 8.81 10.76 0.41 o 5 0 2 88.46 99.53 2.17 o 6 0 2 108.64 113.82 2.68 o 7 0 2 6.96 8.30 0.56 o 8 0 2 10.58 12.61 0.73 o 9 0 2 16.07 19.94 1.30 o -10 1 2 50.36 58.98 2.35 o -9 1 2 0.22 0.51 0.36 o -8 1 2 5.82 6.24 0.33 o -7 1 2 367.56 382.13 6.91 o -6 1 2 88.50 80.56 1.36 o -5 1 2 144.76 134.45 2.66 o -4 1 2 415.41 395.63 7.46 o -3 1 2 223.41 214.71 5.39 o -2 1 2 433.71 420.53 5.78 o -1 1 2 2456.33 2270.41 122.17 o 0 1 2 2291.73 2166.82 82.15 o 1 1 2 558.61 514.82 12.75 o 2 1 2 250.81 251.05 4.26 o 3 1 2 428.35 454.84 7.68 o 4 1 2 131.72 134.13 2.13 o 5 1 2 129.05 126.05 1.87 o 6 1 2 411.49 416.56 6.79 o 7 1 2 8.54 9.84 0.42 o 8 1 2 0.01 0.04 0.33 o 9 1 2 54.95 65.28 2.84 o -9 2 2 6.36 7.49 0.65 o -8 2 2 1.76 1.59 0.33 o -7 2 2 0.24 0.02 0.25 o -6 2 2 7.56 4.89 0.37 o -5 2 2 0.31 0.42 0.12 o -4 2 2 27.91 29.34 0.73 o -3 2 2 108.75 99.21 2.25 o -2 2 2 22.26 19.94 0.45 o -1 2 2 0.95 0.73 0.04 o 0 2 2 37.28 43.42 0.97 o 1 2 2 1.44 1.74 0.13 o 2 2 2 40.12 44.29 1.01 o 3 2 2 47.87 52.64 0.94 o 4 2 2 0.05 0.16 0.11 o 5 2 2 4.86 6.52 0.30 o 6 2 2 1.41 0.51 0.25 o 7 2 2 0.77 0.95 0.30 o 8 2 2 0.63 1.17 0.44 o 9 2 2 7.13 6.97 1.58 o -9 3 2 9.57 12.80 2.01 o -8 3 2 4.50 4.24 0.39 o -7 3 2 18.08 21.21 0.70 o -6 3 2 0.81 0.21 0.21 o -5 3 2 10.29 9.45 0.35 o -4 3 2 312.90 285.04 5.44 o -3 3 2 188.63 178.09 3.23 o -2 3 2 39.97 39.87 1.00 o -1 3 2 49.32 46.00 1.04 o 0 3 2 5.94 5.05 0.21 o 1 3 2 70.93 68.36 1.42 o 2 3 2 242.70 234.73 5.15 o 3 3 2 310.64 300.39 5.12 o 4 3 2 2.91 3.62 0.23 o 5 3 2 0.91 1.17 0.19 o 6 3 2 11.35 11.83 0.41 o 7 3 2 14.96 12.57 0.82 o 8 3 2 12.81 13.15 2.73 o -8 4 2 8.08 3.86 3.60 o -7 4 2 30.79 28.64 1.04 o -6 4 2 0.01 -0.15 0.26 o -5 4 2 0.13 0.25 0.21 o -4 4 2 30.73 28.75 1.04 o -3 4 2 199.50 191.52 3.84 o -2 4 2 1.07 1.56 0.14 o -1 4 2 105.97 108.26 1.89 o 0 4 2 0.10 0.43 0.14 o 1 4 2 2.03 2.48 0.19 o 2 4 2 7.53 8.04 0.36 o 3 4 2 167.73 154.85 2.57 o 4 4 2 12.00 11.59 0.54 o 5 4 2 49.52 44.87 1.11 o 6 4 2 5.06 4.54 0.57 o 7 4 2 0.15 -0.76 0.76 o -7 5 2 1.00 2.34 3.56 o -6 5 2 0.40 0.66 0.58 o -5 5 2 7.14 6.42 0.57 o -4 5 2 26.09 27.87 0.88 o -3 5 2 0.08 0.10 0.21 o -2 5 2 5.57 5.50 0.30 o -1 5 2 0.98 0.81 0.21 o 0 5 2 0.49 0.08 0.19 o 1 5 2 5.16 5.77 0.36 o 2 5 2 24.44 26.17 0.65 o 3 5 2 4.44 4.56 0.27 o 4 5 2 1.84 2.47 0.29 o 5 5 2 0.09 0.30 0.53 o 6 5 2 1.38 2.28 3.78 o -5 6 2 10.23 12.20 2.95 o -4 6 2 43.65 45.04 1.96 o -3 6 2 7.67 8.20 0.55 o -2 6 2 0.68 1.21 0.26 o -1 6 2 0.10 0.44 0.25 o 0 6 2 59.27 55.46 1.40 o 1 6 2 0.33 0.54 0.32 o 2 6 2 69.75 65.27 1.83 o 3 6 2 1.11 1.64 0.57 o 4 6 2 4.67 6.63 3.43 o 5 6 2 1.16 -2.33 3.29 o -2 7 2 1.15 2.16 1.92 o -1 7 2 7.39 11.15 1.92 o 0 7 2 1.56 3.36 5.95 o 1 7 2 1.16 2.37 1.91 o -10 1 3 18.78 22.16 2.88 o -9 1 3 2.77 3.55 0.42 o -8 1 3 17.79 19.72 0.59 o -7 1 3 14.04 16.02 0.53 o -6 1 3 3.71 5.17 0.31 o -5 1 3 0.47 0.33 0.24 o -4 1 3 77.19 87.01 2.03 o -3 1 3 57.08 62.32 1.08 o -2 1 3 50.88 59.09 0.80 o -1 1 3 144.37 125.39 2.54 o 0 1 3 19.32 20.01 0.44 o 1 1 3 0.84 1.74 0.09 o 2 1 3 64.55 75.97 1.39 o 3 1 3 66.07 69.96 1.19 o 4 1 3 7.53 9.10 0.38 o 5 1 3 18.55 20.41 0.52 o 6 1 3 3.74 5.72 0.31 o 7 1 3 1.01 0.97 0.31 o 8 1 3 7.27 7.89 0.61 o 9 1 3 14.56 16.10 1.37 o -9 2 3 8.69 8.50 1.87 o -8 2 3 20.80 19.73 0.62 o -7 2 3 197.77 178.54 2.79 o -6 2 3 11.37 9.84 0.40 o -5 2 3 22.07 19.05 0.45 o -4 2 3 0.92 1.42 0.13 o -3 2 3 55.26 48.19 1.35 o -2 2 3 4.73 6.99 0.14 o -1 2 3 897.52 900.56 19.58 o 0 2 3 193.85 213.29 4.31 o 1 2 3 50.55 46.54 0.98 o 2 2 3 0.03 0.15 0.11 o 3 2 3 43.25 41.44 0.91 o 4 2 3 7.77 7.11 0.42 o 5 2 3 200.98 186.10 3.63 o 6 2 3 95.95 83.96 1.87 o 7 2 3 1.74 2.03 0.44 o 8 2 3 0.87 2.00 0.82 o -9 3 3 2.58 4.23 0.85 o -8 3 3 9.14 7.97 0.95 o -7 3 3 1.35 1.94 0.41 o -6 3 3 0.95 0.61 0.22 o -5 3 3 17.15 16.36 0.60 o -4 3 3 40.39 34.84 0.82 o -3 3 3 41.78 38.58 0.84 o -2 3 3 19.40 21.14 0.50 o -1 3 3 0.23 0.25 0.09 o 0 3 3 1.97 2.04 0.22 o 1 3 3 44.64 45.83 0.90 o 2 3 3 17.16 15.93 0.38 o 3 3 3 68.47 64.26 1.25 o 4 3 3 4.93 5.47 0.31 o 5 3 3 0.03 -0.14 0.27 o 6 3 3 2.88 2.73 0.32 o 7 3 3 9.93 10.15 0.80 o 8 3 3 0.86 7.58 5.09 o -8 4 3 0.46 -0.92 1.87 o -7 4 3 35.35 29.32 1.20 o -6 4 3 4.33 4.55 0.38 o -5 4 3 0.01 -0.10 0.29 o -4 4 3 206.78 188.53 3.67 o -3 4 3 31.89 31.27 0.84 o -2 4 3 2.88 3.64 0.23 o -1 4 3 96.68 109.16 2.02 o 0 4 3 0.20 1.64 0.18 o 1 4 3 15.62 15.43 0.45 o 2 4 3 195.96 191.45 3.49 o 3 4 3 67.90 65.25 1.29 o 4 4 3 3.29 3.25 0.28 o 5 4 3 28.07 25.52 0.84 o 6 4 3 3.77 0.96 0.72 o 7 4 3 9.31 10.32 2.61 o -7 5 3 50.53 59.54 6.38 o -6 5 3 3.76 5.92 1.81 o -5 5 3 17.92 16.86 0.87 o -4 5 3 0.25 0.73 0.37 o -3 5 3 2.06 2.11 0.27 o -2 5 3 0.13 0.10 0.19 o -1 5 3 90.82 85.16 1.70 o 0 5 3 38.58 36.16 0.87 o 1 5 3 17.61 16.13 0.50 o 2 5 3 1.26 1.41 0.25 o 3 5 3 0.01 0.21 0.24 o 4 5 3 2.07 2.16 0.28 o 5 5 3 32.38 29.88 1.59 o 6 5 3 34.11 42.76 5.20 o -5 6 3 8.98 10.50 1.86 o -4 6 3 136.83 140.66 5.90 o -3 6 3 27.02 29.70 1.33 o -2 6 3 7.91 8.98 0.58 o -1 6 3 8.73 8.78 0.76 o 0 6 3 3.01 2.53 0.30 o 1 6 3 0.56 1.11 0.59 o 2 6 3 117.94 121.97 2.88 o 3 6 3 62.46 57.90 3.14 o 4 6 3 3.15 3.56 4.20 o -10 0 4 86.39 90.00 10.33 o -9 0 4 14.69 16.39 2.30 o -8 0 4 2.24 3.09 0.56 o -7 0 4 101.79 87.03 4.83 o -6 0 4 62.66 65.53 2.25 o -5 0 4 36.13 41.71 2.33 o -4 0 4 839.68 846.20 45.16 o -3 0 4 20.62 18.21 0.43 o -2 0 4 13.23 12.59 0.28 o -1 0 4 688.63 626.32 21.51 o 0 0 4 15.35 14.50 0.45 o 1 0 4 25.85 23.95 0.71 o 2 0 4 958.26 964.59 25.20 o 3 0 4 33.60 38.56 1.02 o 4 0 4 61.86 64.99 1.67 o 5 0 4 156.20 155.55 3.88 o 6 0 4 6.03 6.34 0.50 o 7 0 4 17.10 15.44 1.61 o 8 0 4 99.20 123.72 7.49 o -10 1 4 0.37 0.04 2.96 o -9 1 4 0.47 0.91 0.87 o -8 1 4 41.50 37.22 1.02 o -7 1 4 141.52 125.77 2.55 o -6 1 4 4.43 4.21 0.56 o -5 1 4 10.82 9.94 0.45 o -4 1 4 1.19 1.40 0.16 o -3 1 4 7.57 8.45 0.15 o -2 1 4 46.97 51.68 0.78 o -1 1 4 580.62 606.42 12.21 o 0 1 4 49.61 58.57 1.32 o 1 1 4 11.42 13.28 0.34 o 2 1 4 0.14 0.22 0.11 o 3 1 4 12.17 11.08 0.27 o 4 1 4 5.00 6.17 0.28 o 5 1 4 120.93 113.55 2.13 o 6 1 4 42.98 37.79 1.01 o 7 1 4 0.99 1.03 0.41 o 8 1 4 0.62 0.17 0.86 o -9 2 4 7.18 6.51 0.91 o -8 2 4 20.91 21.69 0.72 o -7 2 4 104.11 106.65 2.08 o -6 2 4 28.72 26.16 0.76 o -5 2 4 2.38 2.87 0.30 o -4 2 4 220.92 191.57 4.08 o -3 2 4 15.89 15.42 0.34 o -2 2 4 11.04 11.75 0.19 o -1 2 4 474.59 449.13 9.05 o 0 2 4 3.92 3.52 0.20 o 1 2 4 26.93 27.36 0.53 o 2 2 4 265.77 241.82 4.62 o 3 2 4 5.49 7.23 0.27 o 4 2 4 6.03 6.15 0.28 o 5 2 4 153.65 161.24 3.40 o 6 2 4 7.82 9.54 0.46 o 7 2 4 16.74 19.27 1.04 o 8 2 4 34.13 36.01 1.65 o -9 3 4 2.71 4.89 1.34 o -8 3 4 18.47 17.50 0.89 o -7 3 4 2.82 2.88 0.35 o -6 3 4 0.68 0.35 0.26 o -5 3 4 21.91 21.04 0.78 o -4 3 4 276.26 244.52 6.64 o -3 3 4 59.47 55.43 1.13 o -2 3 4 52.14 53.46 0.82 o -1 3 4 10.64 10.38 0.19 o 0 3 4 4.06 3.97 0.16 o 1 3 4 4.94 5.76 0.21 o 2 3 4 227.67 216.17 3.71 o 3 3 4 119.36 110.46 2.07 o 4 3 4 12.61 12.93 0.50 o 5 3 4 19.36 17.96 0.96 o 6 3 4 1.71 1.46 0.41 o 7 3 4 0.11 1.76 0.73 o -8 4 4 13.54 18.38 2.41 o -7 4 4 27.94 32.77 1.05 o -6 4 4 0.08 -0.07 0.26 o -5 4 4 4.13 4.38 0.33 o -4 4 4 5.10 5.53 0.38 o -3 4 4 15.26 14.00 0.54 o -2 4 4 9.87 10.96 0.37 o -1 4 4 75.81 70.35 1.36 o 0 4 4 1.50 1.01 0.19 o 1 4 4 1.19 1.73 0.21 o 2 4 4 13.59 14.13 0.43 o 3 4 4 3.31 3.44 0.28 o 4 4 4 0.04 -0.23 0.31 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