#------------------------------------------------------------------------------ #$Date: 2023-12-06 17:34:47 +0200 (Wed, 06 Dec 2023) $ #$Revision: 288087 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/94/4519476.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_4519476 _cell_angle_alpha 90.000 _cell_angle_beta 104.825 _cell_angle_gamma 90.000 _cell_length_a 9.2289 _cell_length_b 17.9408 _cell_length_c 7.3308 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7677 _cod_data_source_file H3BTA_SO4_HSO4_Cc.fcf _cod_data_source_block jw25802 _shelx_title ' jw25802_a.res in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 3 1 -9 470.68 516.66 22.02 o 5 1 -9 412.05 382.53 18.77 o 0 2 -9 275.13 295.68 17.68 o 2 2 -9 191.44 222.25 16.15 o 4 2 -9 53.29 38.75 5.87 o 1 3 -9 92.08 100.68 8.82 o 3 3 -9 58.54 51.55 6.90 o 5 3 -9 316.89 294.26 18.79 o 0 4 -9 85.54 87.66 8.52 o 2 4 -9 430.60 480.31 26.70 o 4 4 -9 566.74 542.82 18.01 o 6 4 -9 36.51 23.90 7.49 o 1 5 -9 261.18 300.46 14.57 o 3 5 -9 93.06 82.31 8.74 o 5 5 -9 3.27 2.47 3.80 o 2 6 -9 73.40 62.08 8.51 o 4 6 -9 140.03 130.98 9.05 o 3 7 -9 38.63 28.70 4.70 o -2 0 -8 766.17 875.88 37.39 o 0 0 -8 1063.21 1104.11 39.87 o 2 0 -8 278.00 297.41 20.58 o 4 0 -8 1761.13 1649.47 113.66 o 6 0 -8 3091.64 2838.11 99.89 o 8 0 -8 855.41 784.66 33.59 o -3 1 -8 59.85 56.50 7.30 o -1 1 -8 240.15 260.60 22.42 o 1 1 -8 981.58 1064.31 27.43 o 3 1 -8 150.04 150.95 13.77 o 5 1 -8 30.87 23.65 5.51 o 7 1 -8 5.61 0.65 3.68 o -2 2 -8 120.22 128.97 9.81 o 0 2 -8 704.03 804.83 25.59 o 2 2 -8 1158.45 1179.74 33.32 o 4 2 -8 661.63 642.55 28.31 o 6 2 -8 112.03 94.16 9.73 o 8 2 -8 186.69 175.80 11.49 o -3 3 -8 4.41 9.58 6.64 o -1 3 -8 50.49 48.50 6.51 o 1 3 -8 117.24 117.62 11.02 o 3 3 -8 347.22 350.55 16.19 o 5 3 -8 53.33 38.21 5.82 o 7 3 -8 212.82 207.66 12.16 o -2 4 -8 20.10 23.31 7.27 o 0 4 -8 712.00 778.10 28.76 o 2 4 -8 707.60 744.45 22.44 o 4 4 -8 713.83 712.08 23.03 o 6 4 -8 61.72 43.88 5.83 o 8 4 -8 8.98 9.96 3.49 o -3 5 -8 195.00 255.88 34.17 o -1 5 -8 579.71 676.05 23.85 o 1 5 -8 251.00 253.07 15.87 o 3 5 -8 322.27 331.93 13.49 o 5 5 -8 799.23 735.54 27.28 o 7 5 -8 283.22 289.88 23.85 o -2 6 -8 146.85 158.15 15.00 o 0 6 -8 515.51 524.84 18.30 o 2 6 -8 1.27 5.57 5.35 o 4 6 -8 417.29 389.69 16.93 o 6 6 -8 450.46 380.72 28.41 o 8 6 -8 251.09 274.27 15.91 o -1 7 -8 209.56 229.58 12.47 o 1 7 -8 370.08 411.41 15.02 o 3 7 -8 432.69 454.19 17.21 o 5 7 -8 37.43 34.13 5.66 o 7 7 -8 70.57 60.17 8.58 o -2 8 -8 12.20 9.03 8.29 o 0 8 -8 58.58 57.03 9.15 o 2 8 -8 294.27 317.63 13.21 o 4 8 -8 76.86 66.58 7.62 o 6 8 -8 143.66 143.71 11.22 o -1 9 -8 55.92 65.71 15.77 o 1 9 -8 122.66 112.65 9.55 o 3 9 -8 57.03 49.43 5.35 o 5 9 -8 287.91 304.77 15.55 o 0 10 -8 178.66 203.14 30.49 o 2 10 -8 363.08 403.65 15.87 o 4 10 -8 28.88 27.56 5.94 o 6 10 -8 5.99 5.53 4.33 o 1 11 -8 236.56 219.87 18.53 o 3 11 -8 196.81 180.83 18.71 o 5 11 -8 689.56 721.10 29.79 o 2 12 -8 47.57 33.94 6.15 o 4 12 -8 128.02 147.52 13.12 o -5 1 -7 64.39 68.57 9.29 o -3 1 -7 272.84 317.01 14.17 o -1 1 -7 957.70 1045.77 26.62 o 1 1 -7 1018.17 1038.85 26.10 o 3 1 -7 405.15 430.00 14.68 o 5 1 -7 317.29 294.45 15.78 o 7 1 -7 250.44 243.20 28.33 o 9 1 -7 770.90 797.86 21.14 o -4 2 -7 73.64 71.67 7.43 o -2 2 -7 630.49 744.75 30.64 o 0 2 -7 769.34 764.66 20.73 o 2 2 -7 977.93 999.82 23.46 o 4 2 -7 1192.34 1124.60 29.18 o 6 2 -7 465.02 462.40 17.47 o 8 2 -7 346.18 337.84 11.69 o 10 2 -7 19.69 22.22 3.94 o -5 3 -7 660.97 724.04 31.03 o -3 3 -7 813.97 947.21 24.44 o -1 3 -7 959.43 991.96 25.96 o 1 3 -7 20.35 17.26 5.62 o 3 3 -7 1031.21 1068.52 29.13 o 5 3 -7 1199.66 1172.64 34.27 o 7 3 -7 2965.61 2916.36 77.37 o 9 3 -7 470.91 459.80 26.25 o -4 4 -7 66.57 59.91 8.59 o -2 4 -7 213.87 237.92 13.80 o 0 4 -7 37.21 38.83 6.37 o 2 4 -7 249.25 269.03 13.07 o 4 4 -7 153.67 147.17 9.79 o 6 4 -7 24.00 28.74 5.79 o 8 4 -7 34.76 37.53 4.45 o -5 5 -7 523.00 576.05 38.11 o -3 5 -7 176.00 168.40 16.98 o -1 5 -7 1344.33 1399.94 44.43 o 1 5 -7 806.35 839.87 29.46 o 3 5 -7 381.63 390.59 14.38 o 5 5 -7 13.51 10.17 5.24 o 7 5 -7 132.69 110.63 15.37 o 9 5 -7 413.82 424.16 27.83 o -4 6 -7 122.13 131.62 14.77 o -2 6 -7 85.02 70.66 9.80 o 0 6 -7 137.41 143.44 10.52 o 2 6 -7 303.98 316.15 13.85 o 4 6 -7 32.73 34.25 5.72 o 6 6 -7 326.01 299.40 15.24 o 8 6 -7 103.53 122.11 15.31 o -3 7 -7 21.11 16.58 8.39 o -1 7 -7 150.50 146.12 14.36 o 1 7 -7 673.84 697.57 26.29 o 3 7 -7 185.35 178.12 10.22 o 5 7 -7 91.83 67.35 12.33 o 7 7 -7 59.50 54.60 7.88 o 9 7 -7 231.17 246.93 16.83 o -4 8 -7 201.77 234.67 21.55 o -2 8 -7 519.88 572.15 25.57 o 0 8 -7 481.04 491.38 20.40 o 2 8 -7 636.72 598.54 21.75 o 4 8 -7 1166.83 1114.28 33.45 o 6 8 -7 296.46 266.97 14.14 o 8 8 -7 430.78 456.23 51.24 o -3 9 -7 9.84 1.65 7.24 o -1 9 -7 217.47 225.24 16.37 o 1 9 -7 98.03 103.77 8.54 o 3 9 -7 147.95 160.50 9.64 o 5 9 -7 12.45 11.49 4.82 o 7 9 -7 406.34 425.33 31.48 o -2 10 -7 223.67 233.58 15.79 o 0 10 -7 1385.46 1435.87 46.59 o 2 10 -7 587.46 589.61 19.59 o 4 10 -7 26.76 18.77 6.37 o 6 10 -7 451.15 456.92 23.12 o 8 10 -7 471.61 504.22 77.57 o -3 11 -7 108.36 110.72 18.40 o -1 11 -7 130.91 133.75 25.49 o 1 11 -7 105.54 102.46 10.88 o 3 11 -7 189.99 189.38 10.09 o 5 11 -7 737.99 754.02 35.17 o 7 11 -7 122.99 154.18 11.89 o -2 12 -7 84.87 78.27 10.83 o 0 12 -7 70.98 67.71 8.71 o 2 12 -7 47.18 44.63 7.84 o 4 12 -7 226.98 223.37 11.94 o 6 12 -7 880.63 991.47 78.14 o -1 13 -7 185.09 194.48 16.61 o 1 13 -7 171.79 175.63 13.55 o 3 13 -7 278.62 263.76 13.58 o 5 13 -7 349.17 374.66 16.22 o 0 14 -7 97.91 105.63 12.87 o 2 14 -7 162.39 163.45 23.92 o 4 14 -7 70.23 78.46 9.08 o 1 15 -7 578.74 561.07 44.42 o 3 15 -7 552.91 465.35 32.45 o -6 0 -6 946.92 1100.59 38.17 o -4 0 -6 534.33 585.60 26.34 o -2 0 -6 666.53 685.12 27.87 o 0 0 -6 180.36 184.66 13.13 o 2 0 -6 363.86 343.45 17.85 o 4 0 -6 3011.57 2762.76 73.87 o 6 0 -6 5982.08 5700.58 244.30 o 8 0 -6 557.36 531.68 30.24 o 10 0 -6 57.34 66.17 9.86 o -7 1 -6 288.46 297.26 20.93 o -5 1 -6 398.68 417.95 15.78 o -3 1 -6 550.29 613.74 18.72 o -1 1 -6 215.55 247.79 11.77 o 1 1 -6 268.62 270.01 12.78 o 3 1 -6 248.47 210.70 9.46 o 5 1 -6 405.26 399.53 15.93 o 7 1 -6 47.91 38.84 5.33 o 9 1 -6 362.31 375.90 11.42 o -6 2 -6 145.04 132.14 18.28 o -4 2 -6 128.57 156.13 9.36 o -2 2 -6 1106.15 1153.69 36.32 o 0 2 -6 3053.84 3217.86 114.69 o 2 2 -6 1430.66 1467.86 31.54 o 4 2 -6 90.66 95.42 8.44 o 6 2 -6 197.13 211.25 11.42 o 8 2 -6 644.34 587.03 21.44 o 10 2 -6 346.27 389.74 21.29 o -5 3 -6 229.03 217.69 11.64 o -3 3 -6 66.12 79.95 7.89 o -1 3 -6 381.86 391.73 14.08 o 1 3 -6 575.44 602.12 20.64 o 3 3 -6 149.86 130.69 9.17 o 5 3 -6 645.14 668.14 21.09 o 7 3 -6 1742.62 1723.35 49.57 o 9 3 -6 75.99 80.48 5.98 o -6 4 -6 40.56 37.10 8.31 o -4 4 -6 80.06 85.43 9.89 o -2 4 -6 811.52 871.94 26.11 o 0 4 -6 4098.36 4117.32 88.73 o 2 4 -6 446.62 419.58 17.27 o 4 4 -6 256.04 235.87 13.13 o 6 4 -6 64.27 50.37 7.36 o 8 4 -6 138.61 121.80 8.93 o 10 4 -6 76.24 102.34 7.87 o -5 5 -6 194.49 224.71 15.17 o -3 5 -6 76.66 85.20 8.10 o -1 5 -6 746.09 759.80 21.33 o 1 5 -6 530.79 499.25 17.75 o 3 5 -6 3183.31 3261.25 73.97 o 5 5 -6 2830.99 2761.87 94.36 o 7 5 -6 40.98 32.04 7.17 o 9 5 -6 45.19 42.74 6.87 o -6 6 -6 54.18 62.24 10.65 o -4 6 -6 324.44 359.27 35.01 o -2 6 -6 1691.88 1735.83 44.92 o 0 6 -6 345.97 301.28 15.25 o 2 6 -6 741.26 705.82 23.33 o 4 6 -6 1183.95 1184.32 32.96 o 6 6 -6 1089.62 1062.33 29.82 o 8 6 -6 36.73 34.59 5.25 o 10 6 -6 126.48 109.27 10.12 o -5 7 -6 23.57 37.40 8.57 o -3 7 -6 385.89 382.08 21.38 o -1 7 -6 1347.45 1357.08 49.24 o 1 7 -6 1924.90 1941.61 62.17 o 3 7 -6 96.43 87.04 7.99 o 5 7 -6 364.46 369.14 16.76 o 7 7 -6 92.07 99.06 7.63 o 9 7 -6 562.08 621.52 56.48 o -6 8 -6 34.03 12.62 7.36 o -4 8 -6 141.29 137.90 13.22 o -2 8 -6 87.80 68.67 9.88 o 0 8 -6 349.52 336.79 18.44 o 2 8 -6 220.56 206.04 12.30 o 4 8 -6 313.42 301.97 11.58 o 6 8 -6 28.73 18.73 4.71 o 8 8 -6 174.24 199.10 11.18 o 10 8 -6 36.29 37.66 8.67 o -5 9 -6 143.69 141.38 17.86 o -3 9 -6 619.70 653.41 27.71 o -1 9 -6 118.84 111.07 11.67 o 1 9 -6 290.80 267.94 12.74 o 3 9 -6 539.67 528.00 15.40 o 5 9 -6 536.46 545.85 18.32 o 7 9 -6 587.43 551.94 44.54 o 9 9 -6 341.18 397.83 31.14 o -4 10 -6 510.15 543.11 40.86 o -2 10 -6 405.61 410.18 21.21 o 0 10 -6 157.84 136.38 12.14 o 2 10 -6 53.50 45.46 6.08 o 4 10 -6 93.99 101.00 6.43 o 6 10 -6 297.44 294.71 19.04 o 8 10 -6 115.65 118.44 9.68 o -5 11 -6 234.20 231.73 29.44 o -3 11 -6 267.92 243.68 17.73 o -1 11 -6 274.98 272.15 23.19 o 1 11 -6 132.40 131.36 10.29 o 3 11 -6 710.42 688.47 17.83 o 5 11 -6 1032.63 958.17 42.31 o 7 11 -6 266.02 294.67 21.24 o 9 11 -6 72.51 89.93 13.43 o -4 12 -6 77.84 70.11 9.99 o -2 12 -6 733.73 772.25 29.53 o 0 12 -6 526.04 518.85 45.86 o 2 12 -6 193.03 170.56 16.26 o 4 12 -6 81.88 79.28 7.41 o 6 12 -6 440.56 442.28 31.90 o 8 12 -6 93.73 115.10 22.42 o -3 13 -6 218.53 215.36 22.21 o -1 13 -6 694.06 676.68 26.01 o 1 13 -6 1518.63 1408.29 37.47 o 3 13 -6 99.46 92.94 7.39 o 5 13 -6 399.25 397.15 25.60 o 7 13 -6 352.70 419.06 32.89 o -2 14 -6 83.69 70.60 8.54 o 0 14 -6 7.24 16.03 7.02 o 2 14 -6 133.05 122.21 14.18 o 4 14 -6 464.28 456.62 19.04 o 6 14 -6 636.44 699.83 44.25 o -3 15 -6 33.94 25.22 8.14 o -1 15 -6 14.85 14.90 7.63 o 1 15 -6 203.02 177.27 18.08 o 3 15 -6 114.74 94.43 13.84 o 5 15 -6 230.47 243.18 22.04 o -2 16 -6 104.42 108.02 17.35 o 0 16 -6 17.79 11.52 22.47 o 2 16 -6 12.05 24.26 9.13 o 4 16 -6 434.12 471.61 43.13 o 6 16 -6 358.49 427.74 46.85 o -1 17 -6 53.75 34.96 13.14 o 1 17 -6 216.94 197.89 21.03 o 3 17 -6 254.27 211.79 17.98 o 5 17 -6 72.77 82.14 7.96 o 2 18 -6 559.87 551.61 38.11 o -7 1 -5 138.90 153.59 9.97 o -5 1 -5 2.18 -2.75 7.31 o -3 1 -5 1435.44 1509.47 37.22 o -1 1 -5 1742.20 1733.44 45.23 o 1 1 -5 189.14 201.71 11.81 o 3 1 -5 875.05 874.03 25.25 o 5 1 -5 672.39 647.47 24.83 o 7 1 -5 794.68 750.62 26.98 o 9 1 -5 393.11 419.35 15.70 o 11 1 -5 157.76 182.62 19.44 o -8 2 -5 195.69 189.99 14.38 o -6 2 -5 205.88 246.30 14.70 o -4 2 -5 213.24 201.27 24.97 o -2 2 -5 335.67 389.51 17.90 o 0 2 -5 721.14 774.79 21.27 o 2 2 -5 1118.96 1167.67 43.14 o 4 2 -5 3386.80 3389.76 116.97 o 6 2 -5 708.03 725.12 24.86 o 8 2 -5 97.37 100.39 6.45 o 10 2 -5 147.27 154.94 8.05 o -7 3 -5 430.33 433.51 19.29 o -5 3 -5 726.15 717.77 22.27 o -3 3 -5 1064.96 1099.39 31.94 o -1 3 -5 1.45 1.72 5.11 o 1 3 -5 8.57 9.19 4.89 o 3 3 -5 679.89 588.48 26.00 o 5 3 -5 3783.33 3549.41 113.20 o 7 3 -5 2460.01 2489.62 69.67 o 9 3 -5 293.20 272.55 10.33 o 11 3 -5 989.31 1084.77 34.06 o -6 4 -5 479.70 495.96 23.28 o -4 4 -5 1389.78 1478.25 42.07 o -2 4 -5 1533.07 1560.82 35.87 o 0 4 -5 486.12 447.27 22.57 o 2 4 -5 534.36 520.12 19.01 o 4 4 -5 806.08 778.37 21.82 o 6 4 -5 313.42 302.99 13.33 o 8 4 -5 56.49 55.95 4.77 o 10 4 -5 528.83 622.61 28.62 o -7 5 -5 446.91 465.14 26.90 o -5 5 -5 184.84 184.37 12.06 o -3 5 -5 1002.99 1010.53 34.94 o -1 5 -5 5620.17 5877.50 113.85 o 1 5 -5 741.29 709.11 22.73 o 3 5 -5 177.64 190.08 8.42 o 5 5 -5 5.05 8.73 4.76 o 7 5 -5 2190.26 2387.74 101.28 o 9 5 -5 592.99 602.08 18.60 o 11 5 -5 3.30 4.61 3.16 o -6 6 -5 500.50 513.05 24.46 o -4 6 -5 187.94 191.62 14.06 o -2 6 -5 1919.36 2006.96 44.98 o 0 6 -5 737.82 701.23 22.89 o 2 6 -5 353.98 330.09 15.55 o 4 6 -5 1144.54 1082.95 23.67 o 6 6 -5 3239.91 3180.46 79.62 o 8 6 -5 1116.24 1115.30 53.73 o 10 6 -5 265.76 267.00 20.50 o -7 7 -5 57.28 62.03 22.34 o -5 7 -5 11.26 12.85 9.43 o -3 7 -5 205.84 208.61 15.79 o -1 7 -5 322.97 316.03 15.65 o 1 7 -5 514.75 512.70 18.92 o 3 7 -5 782.57 677.98 24.49 o 5 7 -5 330.83 325.93 11.63 o 7 7 -5 252.60 250.36 11.88 o 9 7 -5 195.99 234.34 14.73 o -6 8 -5 821.65 841.15 67.81 o -4 8 -5 901.92 937.02 49.08 o -2 8 -5 245.75 226.04 15.61 o 0 8 -5 249.42 287.26 14.74 o 2 8 -5 3156.87 2902.29 78.08 o 4 8 -5 4003.69 3592.06 77.47 o 6 8 -5 942.68 991.52 29.46 o 8 8 -5 174.33 178.63 11.25 o 10 8 -5 245.08 275.41 11.99 o -7 9 -5 535.62 489.66 26.85 o -5 9 -5 381.94 400.30 33.07 o -3 9 -5 233.28 226.88 14.73 o -1 9 -5 935.69 902.55 36.09 o 1 9 -5 1554.74 1510.07 44.17 o 3 9 -5 343.09 351.31 12.88 o 5 9 -5 661.91 705.03 21.21 o 7 9 -5 341.08 350.51 22.23 o 9 9 -5 52.09 52.98 14.59 o -6 10 -5 29.70 24.61 11.43 o -4 10 -5 218.02 205.63 24.00 o -2 10 -5 4011.05 3904.61 102.10 o 0 10 -5 4710.57 4647.36 141.96 o 2 10 -5 65.07 82.58 7.67 o 4 10 -5 142.38 120.47 7.69 o 6 10 -5 2046.61 2070.12 90.03 o 8 10 -5 1235.90 1410.24 58.21 o 10 10 -5 375.27 458.66 29.40 o -5 11 -5 174.93 180.00 13.49 o -3 11 -5 107.12 113.38 11.81 o -1 11 -5 534.27 533.81 20.30 o 1 11 -5 1273.04 1279.24 39.54 o 3 11 -5 964.86 934.10 27.54 o 5 11 -5 721.12 649.79 17.54 o 7 11 -5 12.58 3.02 4.90 o 9 11 -5 53.53 67.12 9.45 o -6 12 -5 23.91 18.87 7.10 o -4 12 -5 553.56 539.43 21.67 o -2 12 -5 394.09 357.40 17.72 o 0 12 -5 647.35 565.68 19.76 o 2 12 -5 496.28 441.95 17.28 o 4 12 -5 376.34 384.16 16.16 o 6 12 -5 839.29 996.74 47.36 o 8 12 -5 386.66 395.56 29.16 o -5 13 -5 439.38 414.04 23.77 o -3 13 -5 171.08 160.00 12.41 o -1 13 -5 96.86 92.43 10.25 o 1 13 -5 135.91 119.31 9.72 o 3 13 -5 455.59 440.23 16.76 o 5 13 -5 685.51 687.73 28.34 o 7 13 -5 254.73 294.85 23.67 o 9 13 -5 15.90 10.83 5.43 o -4 14 -5 122.13 112.27 13.43 o -2 14 -5 4.88 6.26 7.43 o 0 14 -5 129.35 125.64 11.04 o 2 14 -5 197.05 173.62 13.27 o 4 14 -5 259.83 232.35 13.04 o 6 14 -5 921.46 955.30 68.64 o 8 14 -5 52.75 52.11 7.55 o -3 15 -5 389.18 384.87 19.02 o -1 15 -5 867.16 754.20 31.30 o 1 15 -5 507.46 505.05 28.96 o 3 15 -5 47.75 49.47 6.22 o 5 15 -5 1.70 2.86 3.85 o 7 15 -5 386.46 527.28 35.05 o -4 16 -5 19.02 2.63 11.30 o -2 16 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