#------------------------------------------------------------------------------ #$Date: 2023-12-05 15:41:11 +0200 (Tue, 05 Dec 2023) $ #$Revision: 288036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039024.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_4039024 _cell_angle_alpha 90.000 _cell_angle_beta 99.436 _cell_angle_gamma 90.000 _cell_length_a 5.3141 _cell_length_b 7.3724 _cell_length_c 11.3921 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7799 _cod_data_source_file BTA_H2_2HCl.fcf _cod_data_source_block jw24601 _shelx_title ' jw24601_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.06 _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 5210.66 15.85 3085.23 o 4 0 0 7.58 6.74 0.15 o 6 0 0 141.13 145.43 2.26 o 1 1 0 0.29 1.14 0.02 o 2 1 0 2416.13 2230.93 64.43 o 3 1 0 144.93 117.47 1.16 o 4 1 0 623.96 643.93 11.41 o 5 1 0 133.42 131.33 1.30 o 6 1 0 133.58 129.66 1.48 o 0 2 0 1790.91 1716.83 36.81 o 1 2 0 2345.15 2205.84 38.26 o 2 2 0 136.29 130.01 1.42 o 3 2 0 305.99 289.76 3.15 o 4 2 0 84.57 85.29 0.85 o 5 2 0 123.91 124.28 1.37 o 6 2 0 117.09 113.19 1.51 o 1 3 0 12.38 17.42 0.21 o 2 3 0 3.39 1.94 0.06 o 3 3 0 189.85 185.09 2.02 o 4 3 0 0.72 0.76 0.04 o 5 3 0 237.25 234.73 2.49 o 6 3 0 3.86 3.77 0.15 o 0 4 0 699.51 727.71 12.64 o 1 4 0 60.93 61.87 0.67 o 2 4 0 47.69 39.00 0.40 o 3 4 0 3.27 3.00 0.06 o 4 4 0 54.18 55.36 0.63 o 5 4 0 50.38 48.63 0.68 o 6 4 0 45.81 44.48 0.85 o 1 5 0 11.19 10.88 0.15 o 2 5 0 155.31 149.44 1.64 o 3 5 0 63.72 59.74 0.70 o 4 5 0 54.65 54.41 0.72 o 5 5 0 62.04 57.10 0.84 o 0 6 0 523.94 516.87 17.75 o 1 6 0 306.25 313.59 3.97 o 2 6 0 121.85 111.98 1.37 o 3 6 0 93.43 82.64 1.03 o 4 6 0 0.22 0.05 0.07 o 5 6 0 25.18 27.66 0.61 o 1 7 0 1.69 1.99 0.08 o 2 7 0 14.51 13.57 0.22 o 3 7 0 84.64 89.84 1.28 o 4 7 0 11.87 10.55 0.24 o 0 8 0 291.47 301.96 5.40 o 1 8 0 134.11 135.87 1.81 o 2 8 0 85.62 85.33 1.36 o 3 8 0 43.12 40.70 0.93 o 1 9 0 4.44 4.96 0.32 o 2 9 0 49.88 54.52 1.75 o -5 0 1 81.30 80.65 1.20 o -3 0 1 69.24 76.77 0.90 o -1 0 1 199.96 158.53 7.57 o 1 0 1 1923.87 1929.51 64.78 o 3 0 1 1173.48 1120.43 26.90 o 5 0 1 3.80 2.79 0.09 o -6 1 1 0.39 0.26 0.04 o -5 1 1 147.55 147.80 1.58 o -4 1 1 171.36 180.78 1.61 o -3 1 1 59.97 45.72 0.43 o -2 1 1 406.82 411.60 15.67 o -1 1 1 1.50 3.04 0.04 o 0 1 1 159.16 118.63 11.95 o 1 1 1 0.77 1.05 0.03 o 2 1 1 218.52 238.60 3.78 o 3 1 1 312.93 327.86 5.06 o 4 1 1 163.86 172.53 1.65 o 5 1 1 128.69 147.26 1.41 o 6 1 1 153.56 146.76 1.67 o -6 2 1 169.18 175.52 2.13 o -5 2 1 32.30 33.24 0.39 o -4 2 1 592.13 606.27 10.74 o -3 2 1 3.57 5.70 0.08 o -2 2 1 3.63 3.87 0.07 o -1 2 1 24.16 21.66 0.26 o 0 2 1 2014.57 1824.10 80.66 o 1 2 1 14.65 16.79 0.19 o 2 2 1 1648.23 1579.75 35.37 o 3 2 1 42.36 38.96 0.41 o 4 2 1 484.32 488.26 5.47 o 5 2 1 0.88 0.78 0.04 o 6 2 1 1.76 2.24 0.09 o -6 3 1 13.82 12.63 0.27 o -5 3 1 117.97 117.49 1.34 o -4 3 1 548.03 559.63 9.72 o -3 3 1 276.39 278.93 3.42 o -2 3 1 1876.90 1729.16 45.01 o -1 3 1 259.06 283.31 7.33 o 0 3 1 783.74 797.07 21.18 o 1 3 1 0.05 0.17 0.02 o 2 3 1 38.85 48.59 0.50 o 3 3 1 246.91 249.56 2.49 o 4 3 1 2.39 2.53 0.07 o 5 3 1 104.31 104.50 1.12 o 6 3 1 56.22 52.49 0.84 o -6 4 1 14.62 15.04 0.32 o -5 4 1 77.98 76.49 0.89 o -4 4 1 165.29 167.10 2.12 o -3 4 1 0.04 0.25 0.03 o -2 4 1 136.62 140.68 1.54 o -1 4 1 400.54 399.57 7.66 o 0 4 1 39.79 42.49 0.48 o 1 4 1 2510.90 2146.52 63.35 o 2 4 1 245.99 254.82 2.69 o 3 4 1 813.62 852.97 13.08 o 4 4 1 162.10 164.14 1.86 o 5 4 1 0.65 0.76 0.05 o -5 5 1 268.56 271.93 3.79 o -4 5 1 156.52 159.06 1.75 o -3 5 1 371.79 384.92 5.11 o -2 5 1 128.28 128.23 1.37 o -1 5 1 267.21 265.65 3.49 o 0 5 1 9.89 10.14 0.13 o 1 5 1 1.00 1.10 0.04 o 2 5 1 64.47 62.74 0.63 o 3 5 1 301.11 308.22 3.83 o 4 5 1 16.56 16.17 0.24 o 5 5 1 101.64 101.33 1.50 o -5 6 1 38.24 31.16 0.68 o -4 6 1 12.74 13.04 0.22 o -3 6 1 19.88 17.06 0.24 o -2 6 1 280.64 274.83 3.22 o -1 6 1 5.59 5.41 0.10 o 0 6 1 750.27 792.58 19.87 o 1 6 1 188.98 194.89 2.21 o 2 6 1 192.40 199.35 2.64 o 3 6 1 81.17 75.32 0.94 o 4 6 1 7.34 7.74 0.16 o 5 6 1 11.74 12.89 0.32 o -4 7 1 211.33 211.69 3.80 o -3 7 1 15.34 17.77 0.37 o -2 7 1 163.53 171.22 2.28 o -1 7 1 62.29 65.59 0.86 o 0 7 1 122.11 127.46 1.72 o 1 7 1 44.68 44.51 0.60 o 2 7 1 321.42 309.40 4.08 o 3 7 1 1.16 1.18 0.08 o 4 7 1 130.17 124.20 2.46 o -3 8 1 8.42 9.14 0.26 o -2 8 1 36.21 33.73 0.57 o -1 8 1 7.92 8.47 0.16 o 0 8 1 165.47 169.59 2.17 o 1 8 1 168.36 176.38 2.46 o 2 8 1 40.61 40.60 0.72 o 3 8 1 117.45 110.84 2.83 o -2 9 1 0.98 1.70 0.18 o -1 9 1 70.35 74.47 2.17 o 0 9 1 18.11 18.47 0.40 o 1 9 1 6.22 5.50 0.16 o -6 0 2 160.62 170.08 3.42 o -4 0 2 211.91 213.02 2.58 o -2 0 2 0.97 1.83 0.04 o 0 0 2 592.78 529.17 16.63 o 2 0 2 10.42 10.79 0.08 o 4 0 2 244.00 224.02 3.46 o 6 0 2 3.87 4.91 0.15 o -6 1 2 3.41 3.52 0.09 o -5 1 2 108.20 111.11 1.23 o -4 1 2 347.56 358.02 3.57 o -3 1 2 921.74 878.93 35.24 o -2 1 2 455.38 557.47 18.72 o -1 1 2 4347.03 4930.55 302.69 o 0 1 2 26.22 17.19 0.21 o 1 1 2 399.35 334.39 7.34 o 2 1 2 0.18 0.58 0.02 o 3 1 2 125.11 129.00 1.46 o 4 1 2 43.01 41.37 0.43 o 5 1 2 50.57 57.45 0.54 o 6 1 2 37.78 39.87 0.59 o -6 2 2 2.22 1.80 0.07 o -5 2 2 79.85 80.42 0.87 o -4 2 2 23.26 21.81 0.23 o -3 2 2 212.44 212.16 3.14 o -2 2 2 150.75 165.33 1.75 o -1 2 2 140.39 124.37 1.57 o 0 2 2 7.17 5.53 0.07 o 1 2 2 2548.68 2406.94 124.93 o 2 2 2 24.53 25.66 0.25 o 3 2 2 712.41 673.71 34.74 o 4 2 2 3.91 3.75 0.07 o 5 2 2 68.78 71.33 0.72 o 6 2 2 9.57 10.06 0.19 o -6 3 2 2.37 2.51 0.11 o -5 3 2 32.18 31.57 0.36 o -4 3 2 160.86 155.71 1.66 o -3 3 2 597.05 587.43 20.24 o -2 3 2 911.64 1132.39 28.56 o -1 3 2 1449.64 1324.90 34.44 o 0 3 2 748.27 861.82 37.75 o 1 3 2 80.38 101.57 1.13 o 2 3 2 60.16 57.86 0.60 o 3 3 2 746.08 752.37 14.59 o 4 3 2 98.17 98.61 1.06 o 5 3 2 261.28 267.50 2.92 o 6 3 2 128.78 125.02 2.25 o -6 4 2 106.68 100.38 1.97 o -5 4 2 0.46 0.64 0.04 o -4 4 2 205.96 206.06 2.26 o -3 4 2 1.92 2.28 0.06 o -2 4 2 1.83 2.23 0.05 o -1 4 2 161.60 152.51 1.72 o 0 4 2 224.98 214.99 2.50 o 1 4 2 321.40 327.90 3.81 o 2 4 2 880.33 921.47 23.63 o 3 4 2 61.33 59.02 0.67 o 4 4 2 823.71 888.01 14.56 o 5 4 2 1.86 1.91 0.08 o -5 5 2 44.78 40.09 0.55 o -4 5 2 236.47 223.78 2.31 o -3 5 2 10.39 8.18 0.11 o -2 5 2 780.98 874.93 16.94 o -1 5 2 39.04 42.36 0.44 o 0 5 2 307.80 319.02 4.04 o 1 5 2 83.66 83.83 0.84 o 2 5 2 13.74 12.82 0.15 o 3 5 2 2.07 2.25 0.07 o 4 5 2 178.40 177.91 2.17 o 5 5 2 9.59 9.08 0.20 o -5 6 2 35.62 31.55 0.68 o -4 6 2 57.77 60.88 0.85 o -3 6 2 199.36 191.86 2.26 o -2 6 2 42.25 43.50 0.61 o -1 6 2 41.82 41.04 0.47 o 0 6 2 24.53 25.39 0.35 o 1 6 2 213.68 213.44 2.50 o 2 6 2 22.91 23.96 0.32 o 3 6 2 271.91 276.33 3.35 o 4 6 2 70.08 68.03 0.92 o -4 7 2 4.99 4.34 0.15 o -3 7 2 157.19 159.14 2.35 o -2 7 2 3.27 3.16 0.09 o -1 7 2 782.61 771.27 22.82 o 0 7 2 0.06 0.20 0.04 o 1 7 2 255.64 252.00 3.20 o 2 7 2 0.42 0.49 0.06 o 3 7 2 9.84 9.43 0.21 o 4 7 2 3.03 4.35 0.26 o -3 8 2 99.91 101.59 1.84 o -2 8 2 1.97 1.42 0.08 o -1 8 2 73.74 77.14 1.17 o 0 8 2 44.33 47.06 0.66 o 1 8 2 18.91 19.93 0.41 o 2 8 2 81.26 87.82 1.52 o 3 8 2 50.47 50.44 1.77 o -1 9 2 0.01 0.01 0.06 o 0 9 2 84.34 77.52 2.45 o 1 9 2 0.00 0.05 0.05 o -5 0 3 388.98 397.92 5.47 o -3 0 3 1476.75 1256.98 23.49 o -1 0 3 41.63 52.35 0.87 o 1 0 3 3229.91 3353.32 110.95 o 3 0 3 1337.31 1327.98 65.92 o 5 0 3 713.11 737.67 12.12 o -6 1 3 30.63 29.18 0.44 o -5 1 3 184.14 185.11 1.91 o -4 1 3 20.05 17.87 0.20 o -3 1 3 472.34 474.51 7.85 o -2 1 3 440.99 515.56 27.19 o -1 1 3 9813.74 10182.19 266.33 o 0 1 3 1858.05 1732.48 59.25 o 1 1 3 3775.29 4145.16 130.81 o 2 1 3 440.50 541.98 28.03 o 3 1 3 53.87 52.86 0.59 o 4 1 3 39.32 33.55 0.39 o 5 1 3 130.14 128.83 1.18 o 6 1 3 70.23 71.28 1.30 o -6 2 3 179.38 168.91 2.92 o -5 2 3 177.25 180.37 1.92 o -4 2 3 119.80 109.00 1.10 o -3 2 3 649.13 780.77 33.41 o -2 2 3 7.68 4.02 0.14 o -1 2 3 599.13 717.38 22.26 o 0 2 3 1.81 1.69 0.04 o 1 2 3 8.85 7.96 0.13 o 2 2 3 754.05 749.29 32.50 o 3 2 3 56.53 57.86 0.57 o 4 2 3 439.26 467.13 5.86 o 5 2 3 16.56 15.94 0.19 o 6 2 3 19.66 16.98 0.36 o -6 3 3 47.05 43.87 0.68 o -5 3 3 0.11 0.05 0.04 o -4 3 3 19.57 19.65 0.25 o -3 3 3 26.22 24.15 0.25 o -2 3 3 336.68 313.74 5.91 o -1 3 3 42.80 39.01 0.43 o 0 3 3 1591.16 1479.35 28.27 o 1 3 3 2.97 5.69 0.08 o 2 3 3 335.79 325.85 3.26 o 3 3 3 0.66 0.71 0.03 o 4 3 3 210.19 214.87 2.43 o 5 3 3 0.38 0.40 0.06 o -6 4 3 18.34 17.84 0.42 o -5 4 3 148.04 144.05 1.59 o -4 4 3 5.19 6.03 0.10 o -3 4 3 286.07 282.70 2.99 o -2 4 3 1.01 1.57 0.04 o -1 4 3 10.04 7.62 0.11 o 0 4 3 3.46 4.30 0.07 o 1 4 3 19.73 14.07 0.17 o 2 4 3 21.08 20.70 0.23 o 3 4 3 2.79 2.58 0.07 o 4 4 3 7.69 7.38 0.12 o 5 4 3 30.93 29.08 0.51 o -5 5 3 41.98 41.05 0.70 o -4 5 3 6.00 4.62 0.11 o -3 5 3 107.04 97.32 1.16 o -2 5 3 19.62 17.83 0.23 o -1 5 3 834.43 882.37 19.12 o 0 5 3 110.49 119.40 1.32 o 1 5 3 234.82 223.25 2.24 o 2 5 3 66.26 65.02 0.72 o 3 5 3 3.36 3.28 0.08 o 4 5 3 0.99 1.08 0.06 o 5 5 3 24.25 23.16 0.42 o -5 6 3 0.56 1.08 0.10 o -4 6 3 99.48 99.82 1.59 o -3 6 3 0.83 1.41 0.06 o -2 6 3 88.79 92.06 1.24 o -1 6 3 50.92 50.69 0.59 o 0 6 3 19.94 18.64 0.26 o 1 6 3 65.75 61.59 0.73 o 2 6 3 122.84 127.61 1.78 o 3 6 3 18.27 19.33 0.27 o 4 6 3 158.33 148.85 2.48 o -4 7 3 7.51 6.91 0.17 o -3 7 3 3.65 4.13 0.12 o -2 7 3 124.76 125.27 1.68 o -1 7 3 2.82 3.00 0.10 o 0 7 3 512.70 543.28 7.14 o 1 7 3 1.01 1.26 0.05 o 2 7 3 277.69 258.94 3.99 o 3 7 3 0.09 0.02 0.06 o 4 7 3 6.09 7.78 0.53 o -3 8 3 24.06 23.52 0.70 o -2 8 3 0.14 0.08 0.06 o -1 8 3 13.02 12.46 0.23 o 0 8 3 1.49 1.71 0.09 o 1 8 3 94.68 94.40 1.40 o 2 8 3 23.97 23.73 0.50 o 3 8 3 62.86 65.28 2.95 o -1 9 3 180.16 207.83 10.14 o 0 9 3 0.00 0.17 0.07 o 1 9 3 48.06 46.38 2.07 o -6 0 4 152.58 149.44 3.29 o -4 0 4 338.50 343.40 5.65 o -2 0 4 818.53 925.58 28.69 o 0 0 4 41.60 48.21 0.68 o 2 0 4 761.94 940.03 40.96 o 4 0 4 299.12 380.00 6.26 o 6 0 4 45.24 45.11 1.28 o -6 1 4 4.23 4.20 0.11 o -5 1 4 200.82 204.03 2.24 o -4 1 4 49.57 48.46 0.50 o -3 1 4 68.17 70.20 0.63 o -2 1 4 2.67 5.60 0.08 o -1 1 4 17.39 20.49 0.22 o 0 1 4 1170.02 1137.49 19.03 o 1 1 4 192.92 172.54 2.08 o 2 1 4 854.85 888.77 14.28 o 3 1 4 207.15 202.30 2.28 o 4 1 4 16.84 20.76 0.25 o 5 1 4 3.47 2.87 0.07 o 6 1 4 17.88 18.91 0.58 o -6 2 4 0.29 0.08 0.06 o -5 2 4 351.61 358.86 4.04 o -4 2 4 5.73 6.77 0.09 o -3 2 4 778.79 936.49 33.91 o -2 2 4 12.49 13.00 0.14 o -1 2 4 172.88 151.00 1.68 o 0 2 4 70.98 79.64 0.80 o 1 2 4 31.67 34.77 0.42 o 2 2 4 29.21 27.09 0.30 o 3 2 4 115.78 122.64 1.18 o 4 2 4 7.15 9.54 0.13 o 5 2 4 266.53 273.87 2.81 o 6 2 4 1.46 0.79 0.11 o -6 3 4 36.18 33.11 0.60 o -5 3 4 136.83 134.70 1.65 o -4 3 4 25.23 24.43 0.35 o -3 3 4 1.26 1.00 0.04 o -2 3 4 33.13 30.03 0.34 o -1 3 4 242.93 266.35 3.54 o 0 3 4 690.92 790.68 15.46 o 1 3 4 1156.04 1116.73 24.53 o 2 3 4 243.65 250.55 2.51 o 3 3 4 1116.33 1210.27 23.46 o 4 3 4 0.20 0.26 0.04 o 5 3 4 86.00 87.95 1.50 o -6 4 4 56.07 45.95 1.57 o -5 4 4 5.93 5.53 0.13 o -4 4 4 241.70 247.83 2.63 o -3 4 4 48.27 51.77 0.50 o -2 4 4 480.96 522.05 9.95 o -1 4 4 71.09 70.26 0.77 o 0 4 4 0.60 0.62 0.04 o 1 4 4 86.08 92.38 1.01 o 2 4 4 495.36 523.40 6.60 o 3 4 4 7.99 7.80 0.13 o 4 4 4 193.97 191.92 2.33 o 5 4 4 15.06 14.63 0.32 o -5 5 4 13.88 11.92 0.23 o -4 5 4 46.21 41.64 0.54 o -3 5 4 277.02 275.63 3.16 o -2 5 4 47.61 45.09 0.55 o -1 5 4 499.48 498.19 7.22 o 0 5 4 1120.72 1186.22 55.31 o 1 5 4 150.90 143.62 1.46 o 2 5 4 602.88 619.20 8.58 o 3 5 4 9.99 10.19 0.16 o 4 5 4 9.11 8.67 0.16 o 5 5 4 6.69 6.58 0.21 o -5 6 4 217.05 200.49 5.08 o -4 6 4 67.68 65.11 0.89 o -3 6 4 239.81 248.73 3.03 o -2 6 4 82.59 81.36 1.08 o -1 6 4 11.25 11.50 0.17 o 0 6 4 0.66 0.64 0.04 o 1 6 4 164.12 156.51 1.87 o 2 6 4 97.17 90.55 1.17 o 3 6 4 219.63 222.12 2.93 o 4 6 4 17.16 16.04 0.32 o -4 7 4 1.93 1.99 0.11 o -3 7 4 33.13 31.29 0.47 o -2 7 4 9.87 10.50 0.18 o -1 7 4 199.62 201.40 2.46 o 0 7 4 17.44 17.32 0.25 o 1 7 4 159.15 167.53 2.34 o 2 7 4 16.24 15.38 0.26 o 3 7 4 42.16 40.71 0.71 o -3 8 4 85.75 90.98 2.34 o -2 8 4 133.19 132.59 1.98 o -1 8 4 9.52 9.40 0.19 o 0 8 4 39.23 39.41 0.67 o 1 8 4 63.46 60.36 1.04 o 2 8 4 22.84 21.91 0.49 o -1 9 4 19.61 19.56 0.91 o 0 9 4 142.57 154.43 6.74 o -5 0 5 261.23 261.25 4.32 o -3 0 5 555.43 593.31 11.53 o -1 0 5 416.87 445.84 19.36 o 1 0 5 97.65 103.52 1.38 o 3 0 5 113.36 100.80 1.60 o 5 0 5 69.77 84.85 1.33 o -6 1 5 5.11 5.56 0.13 o -5 1 5 2.15 2.03 0.06 o -4 1 5 35.67 33.45 0.36 o -3 1 5 36.50 41.42 0.42 o -2 1 5 138.14 136.14 1.54 o -1 1 5 19.06 23.91 0.28 o 0 1 5 1064.77 984.09 27.45 o 1 1 5 30.77 20.65 0.21 o 2 1 5 373.45 379.43 6.41 o 3 1 5 117.80 111.93 1.21 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