#------------------------------------------------------------------------------ #$Date: 2023-12-06 17:35:32 +0200 (Wed, 06 Dec 2023) $ #$Revision: 288089 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/94/4519478.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_4519478 _cell_angle_alpha 90.000 _cell_angle_beta 100.443 _cell_angle_gamma 90.000 _cell_length_a 7.4291 _cell_length_b 16.7187 _cell_length_c 7.1695 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file H4BTA_4HSO4.fcf _cod_data_source_block jw2392 _shelx_title ' jw2392_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 32.60 8.90 1.60 o 4 0 0 34.07 13.21 1.90 o 6 0 0 493.31 614.09 21.36 o 8 0 0 212.71 175.25 7.00 o 1 1 0 529.46 574.53 11.07 o 3 1 0 19.78 9.81 1.27 o 5 1 0 495.87 651.73 27.13 o 7 1 0 1167.06 1245.53 29.46 o 0 2 0 1541.64 1349.15 43.77 o 2 2 0 1563.73 1572.34 30.01 o 4 2 0 31.08 37.53 3.06 o 6 2 0 129.26 173.66 5.06 o 8 2 0 50.00 37.73 1.71 o 1 3 0 5244.79 5305.39 225.75 o 3 3 0 1594.18 1603.05 31.45 o 5 3 0 463.05 576.09 24.68 o 7 3 0 727.93 787.82 17.54 o 2 4 0 2450.80 2536.28 48.43 o 4 4 0 768.44 622.89 17.92 o 6 4 0 900.63 956.60 22.99 o 8 4 0 77.04 74.54 3.48 o 1 5 0 209.66 178.82 4.68 o 3 5 0 0.91 7.36 1.72 o 5 5 0 729.31 757.99 22.75 o 7 5 0 421.97 394.28 13.63 o 0 6 0 4711.15 4718.77 154.95 o 2 6 0 2361.97 2730.82 52.60 o 4 6 0 1606.12 1539.09 34.46 o 6 6 0 150.02 140.75 4.44 o 8 6 0 106.47 95.24 3.28 o 1 7 0 490.23 595.49 13.58 o 3 7 0 2298.76 2308.43 45.50 o 5 7 0 92.38 98.39 3.06 o 7 7 0 504.07 506.88 11.77 o 0 8 0 35.34 16.80 1.20 o 2 8 0 1989.41 2148.84 45.55 o 4 8 0 4336.38 3914.67 76.24 o 6 8 0 158.45 138.04 3.82 o 8 8 0 100.19 124.68 3.67 o 1 9 0 15.04 10.52 1.12 o 3 9 0 1018.90 1012.38 27.89 o 5 9 0 378.04 375.46 9.10 o 7 9 0 4.90 7.59 1.01 o 0 10 0 787.15 739.75 27.77 o 2 10 0 0.99 3.10 1.67 o 4 10 0 3330.96 3048.82 79.95 o 6 10 0 359.87 362.65 14.63 o 1 11 0 303.08 318.36 7.88 o 3 11 0 1424.47 1504.13 37.62 o 5 11 0 222.55 183.40 6.06 o 7 11 0 319.10 401.51 20.60 o 0 12 0 1.73 4.66 3.18 o 2 12 0 229.59 248.07 5.21 o 4 12 0 197.67 169.02 5.57 o 6 12 0 34.65 60.70 2.64 o 1 13 0 7.34 6.86 0.92 o 3 13 0 664.12 744.38 21.05 o 5 13 0 212.39 217.98 6.45 o 0 14 0 3174.87 3350.92 108.81 o 2 14 0 640.88 651.08 15.87 o 4 14 0 2073.87 2082.03 55.93 o 6 14 0 104.41 131.13 3.78 o 1 15 0 48.43 66.81 2.63 o 3 15 0 229.90 199.53 6.82 o 5 15 0 9.05 18.03 1.40 o 0 16 0 182.98 189.81 7.64 o 2 16 0 0.04 2.91 0.74 o 4 16 0 48.80 86.23 3.29 o 1 17 0 165.93 184.36 5.25 o 3 17 0 258.57 293.75 10.64 o 0 18 0 471.26 584.48 20.16 o 2 18 0 1.30 1.46 0.66 o 4 18 0 211.10 204.97 10.39 o 1 19 0 35.06 39.93 1.74 o 3 19 0 113.51 99.42 5.51 o 0 20 0 65.01 97.16 3.97 o -8 0 1 190.39 177.49 7.00 o -6 0 1 1781.39 1836.21 60.56 o -4 0 1 26.95 46.37 4.98 o 0 0 1 481.98 288.85 12.19 o 4 0 1 18.33 13.63 2.23 o 6 0 1 7.53 3.52 1.59 o 8 0 1 382.53 456.10 15.88 o -9 1 1 448.03 392.65 18.12 o -7 1 1 51.76 61.02 2.54 o -5 1 1 30.94 38.02 10.71 o -3 1 1 2549.16 3105.86 54.31 o -1 1 1 770.86 1011.64 56.80 o 1 1 1 7907.13 7984.17 209.47 o 3 1 1 27.59 52.54 2.16 o 5 1 1 1361.35 1586.19 57.79 o 7 1 1 257.73 296.20 7.88 o -8 2 1 12.46 18.26 1.20 o -6 2 1 47.30 59.95 3.09 o -4 2 1 346.17 335.16 7.96 o -2 2 1 2513.96 2596.90 77.15 o 0 2 1 1017.63 880.16 18.43 o 2 2 1 4490.58 4208.36 86.37 o 4 2 1 1400.88 1393.20 34.87 o 6 2 1 2.39 0.26 0.59 o 8 2 1 4.99 3.33 0.62 o -7 3 1 63.17 51.87 2.22 o -5 3 1 424.69 432.98 16.86 o -3 3 1 1330.07 1599.29 42.17 o -1 3 1 6262.77 7000.96 159.45 o 1 3 1 14986.96 15929.57 512.90 o 3 3 1 25.15 40.62 4.23 o 5 3 1 1861.86 2016.19 113.61 o 7 3 1 398.10 500.95 12.58 o -8 4 1 496.30 447.08 24.02 o -6 4 1 1080.93 1025.89 22.36 o -4 4 1 1065.06 1082.65 22.61 o -2 4 1 16117.80 15193.11 309.93 o 0 4 1 508.57 551.14 12.03 o 2 4 1 1347.25 1140.14 28.27 o 4 4 1 286.66 333.05 11.19 o 6 4 1 447.80 457.78 11.64 o 8 4 1 426.87 410.44 11.54 o -7 5 1 3.18 3.39 0.76 o -5 5 1 211.07 189.83 5.89 o -3 5 1 212.02 204.33 5.61 o -1 5 1 1106.19 1128.47 26.67 o 1 5 1 68.90 94.40 3.07 o 3 5 1 339.11 345.89 11.02 o 5 5 1 343.21 340.32 7.56 o 7 5 1 4.31 16.32 1.28 o -8 6 1 3.19 7.54 1.87 o -6 6 1 1148.41 1093.82 23.81 o -4 6 1 1274.39 1296.03 27.15 o -2 6 1 251.70 231.85 11.14 o 0 6 1 298.02 284.51 12.42 o 2 6 1 10916.65 11190.13 378.21 o 4 6 1 1861.27 1664.09 49.70 o 6 6 1 98.02 96.17 3.08 o 8 6 1 83.15 106.37 2.99 o -7 7 1 182.50 174.09 6.54 o -5 7 1 1389.96 1270.90 27.23 o -3 7 1 22.11 10.85 1.32 o -1 7 1 910.84 903.96 22.18 o 1 7 1 264.24 223.96 5.22 o 3 7 1 839.99 849.86 26.04 o 5 7 1 2544.34 2660.86 75.98 o 7 7 1 626.05 593.69 14.03 o -8 8 1 257.94 253.19 14.77 o -6 8 1 1255.16 1205.19 26.12 o -4 8 1 851.73 787.69 20.74 o -2 8 1 4317.46 4148.64 137.89 o 0 8 1 4025.71 4455.45 113.01 o 2 8 1 103.13 110.88 5.67 o 4 8 1 5.38 4.86 0.92 o 6 8 1 1513.19 1436.10 32.09 o -7 9 1 5.55 5.23 1.38 o -5 9 1 360.52 362.71 10.17 o -3 9 1 1.97 7.17 2.10 o -1 9 1 19.36 23.37 2.01 o 1 9 1 82.63 103.72 4.90 o 3 9 1 70.45 59.32 4.97 o 5 9 1 10.64 20.48 2.02 o 7 9 1 1.99 4.90 0.92 o -6 10 1 479.94 442.69 10.80 o -4 10 1 171.41 186.50 5.90 o -2 10 1 4165.41 3984.02 83.18 o 0 10 1 313.30 317.80 9.70 o 2 10 1 2181.90 2249.84 76.40 o 4 10 1 636.55 710.98 16.24 o 6 10 1 79.53 72.60 3.17 o -7 11 1 125.07 111.98 3.49 o -5 11 1 1313.77 1278.35 30.92 o -3 11 1 1597.53 1486.47 49.62 o -1 11 1 253.06 259.44 8.10 o 1 11 1 707.95 743.26 34.76 o 3 11 1 115.34 92.78 3.86 o 5 11 1 840.19 863.65 23.90 o 7 11 1 50.92 62.14 3.39 o -6 12 1 110.40 115.08 3.98 o -4 12 1 67.47 93.11 3.57 o -2 12 1 2.67 -0.18 1.32 o 0 12 1 980.74 874.15 47.27 o 2 12 1 29.94 27.59 1.62 o 4 12 1 0.96 0.57 0.86 o 6 12 1 204.84 232.77 7.86 o -5 13 1 583.05 577.00 17.16 o -3 13 1 210.87 243.95 7.27 o -1 13 1 353.29 335.74 10.55 o 1 13 1 193.93 210.40 5.75 o 3 13 1 143.51 119.80 4.60 o 5 13 1 358.13 329.61 8.94 o -6 14 1 450.16 434.39 12.48 o -4 14 1 11.80 13.06 1.95 o -2 14 1 4695.84 4660.33 123.52 o 0 14 1 95.71 95.25 3.73 o 2 14 1 2093.89 2130.98 49.39 o 4 14 1 6.85 11.77 1.32 o 6 14 1 30.80 19.55 1.38 o -5 15 1 272.81 285.49 14.31 o -3 15 1 16.59 14.40 1.53 o -1 15 1 10.58 16.13 1.58 o 1 15 1 398.03 453.65 11.39 o 3 15 1 20.66 17.74 2.63 o 5 15 1 159.30 169.51 4.71 o -4 16 1 44.10 40.47 2.99 o -2 16 1 1.70 2.33 0.86 o 0 16 1 255.87 313.54 8.24 o 2 16 1 0.22 4.83 0.84 o 4 16 1 17.27 9.39 1.04 o -5 17 1 428.56 383.44 19.71 o -3 17 1 266.16 270.99 8.16 o -1 17 1 9.75 16.40 1.62 o 1 17 1 311.28 376.97 9.59 o 3 17 1 7.48 4.59 0.97 o -4 18 1 46.03 41.55 2.97 o -2 18 1 388.20 388.91 17.48 o 0 18 1 25.63 42.19 2.40 o 2 18 1 651.95 725.53 17.40 o -3 19 1 3.47 2.76 1.06 o -1 19 1 85.72 75.55 2.94 o 1 19 1 67.00 73.27 2.77 o 0 20 1 55.73 61.44 2.28 o -8 0 2 2132.85 2200.84 102.60 o -6 0 2 133.71 151.13 9.33 o -4 0 2 3595.72 3497.86 117.87 o -2 0 2 159.82 134.59 4.91 o 0 0 2 22996.56 21196.52 963.37 o 2 0 2 6458.28 6532.28 211.86 o 4 0 2 781.13 812.13 29.82 o 6 0 2 2970.76 3105.39 101.24 o 8 0 2 6.66 5.72 0.86 o -9 1 2 73.11 59.36 4.45 o -7 1 2 622.58 655.34 18.59 o -5 1 2 905.75 903.49 30.07 o -3 1 2 181.68 210.33 5.80 o -1 1 2 9984.01 9639.94 219.07 o 1 1 2 179.07 254.49 5.86 o 3 1 2 899.08 1034.79 22.82 o 5 1 2 586.25 656.21 15.95 o 7 1 2 215.68 272.51 7.20 o -8 2 2 44.95 64.00 2.88 o -6 2 2 45.22 45.45 2.55 o -4 2 2 888.59 825.48 16.00 o -2 2 2 589.81 636.41 18.83 o 0 2 2 580.12 551.88 11.94 o 2 2 2 1034.38 992.12 21.43 o 4 2 2 491.99 514.54 16.85 o 6 2 2 46.57 36.57 1.99 o 8 2 2 17.20 35.05 1.40 o -7 3 2 1308.73 1377.94 32.96 o -5 3 2 43.19 31.08 4.14 o -3 3 2 203.70 118.68 4.11 o -1 3 2 3074.59 3469.02 79.48 o 1 3 2 807.09 988.17 23.39 o 3 3 2 4680.39 4520.40 104.77 o 5 3 2 1095.29 1103.00 23.41 o 7 3 2 349.10 395.64 10.00 o -8 4 2 568.43 555.62 16.07 o -6 4 2 267.39 259.59 8.74 o -4 4 2 3258.68 2866.41 56.83 o -2 4 2 31.21 32.72 2.23 o 0 4 2 5814.10 5798.57 118.64 o 2 4 2 486.15 594.98 13.87 o 4 4 2 1414.37 1437.04 42.96 o 6 4 2 1458.01 1632.75 38.23 o 8 4 2 8.73 21.46 1.68 o -7 5 2 34.88 31.44 2.91 o -5 5 2 372.14 345.30 9.88 o -3 5 2 4272.99 4203.78 88.20 o -1 5 2 7894.34 7901.23 208.08 o 1 5 2 246.82 325.15 8.73 o 3 5 2 508.34 509.99 15.39 o 5 5 2 137.17 112.87 3.60 o 7 5 2 0.86 1.49 0.60 o -8 6 2 433.38 443.45 13.12 o -6 6 2 134.33 134.49 4.70 o -4 6 2 800.20 795.63 19.48 o -2 6 2 227.48 212.59 7.22 o 0 6 2 6679.63 6850.32 171.55 o 2 6 2 255.67 224.06 7.01 o 4 6 2 953.83 879.73 28.15 o 6 6 2 1.34 2.86 0.76 o -7 7 2 191.65 203.36 7.25 o -5 7 2 268.38 227.52 6.79 o -3 7 2 3762.57 3589.22 118.83 o -1 7 2 825.57 811.35 21.91 o 1 7 2 1342.57 1392.19 33.55 o 3 7 2 3287.91 3346.53 92.36 o 5 7 2 542.93 605.10 15.00 o 7 7 2 887.94 908.99 19.85 o -8 8 2 179.52 170.67 8.69 o -6 8 2 429.57 406.68 13.13 o -4 8 2 2444.06 1902.72 74.13 o -2 8 2 97.47 117.35 15.96 o 0 8 2 946.45 938.51 23.38 o 2 8 2 384.47 377.79 13.48 o 4 8 2 2101.99 1999.98 47.26 o 6 8 2 44.71 43.64 2.75 o -7 9 2 130.27 128.26 8.10 o -5 9 2 179.12 150.05 5.11 o -3 9 2 285.25 215.91 46.95 o -1 9 2 413.53 370.26 17.07 o 1 9 2 1413.28 1638.44 46.40 o 3 9 2 143.40 132.76 4.38 o 5 9 2 43.20 43.56 2.54 o 7 9 2 7.01 4.19 0.64 o -6 10 2 181.41 186.78 10.79 o -4 10 2 3746.43 3377.81 91.99 o -2 10 2 401.26 392.37 14.33 o 0 10 2 2448.47 2700.51 74.08 o 2 10 2 752.54 738.64 23.65 o 4 10 2 56.43 57.41 3.29 o 6 10 2 149.43 171.43 7.71 o -7 11 2 243.36 277.43 7.29 o -5 11 2 97.62 74.24 3.37 o -3 11 2 2117.38 2041.75 57.37 o -1 11 2 1524.32 1540.94 54.10 o 1 11 2 279.78 303.58 14.76 o 3 11 2 1191.07 1179.12 28.71 o 5 11 2 0.40 1.56 0.90 o -6 12 2 94.80 101.70 3.49 o -4 12 2 0.65 4.99 1.31 o -2 12 2 106.58 107.43 4.49 o 0 12 2 5.18 24.56 3.36 o 2 12 2 236.12 208.21 6.96 o 4 12 2 547.61 507.42 11.85 o 6 12 2 2.60 1.54 0.72 o -5 13 2 75.11 80.64 2.99 o -3 13 2 64.54 64.64 3.98 o -1 13 2 528.50 572.52 18.36 o 1 13 2 160.63 150.36 7.64 o 3 13 2 401.92 389.23 10.52 o 5 13 2 34.99 37.73 1.86 o -6 14 2 260.20 265.25 6.74 o -4 14 2 3324.01 3306.64 76.14 o -2 14 2 170.79 152.94 6.58 o 0 14 2 2234.69 2285.02 53.42 o 2 14 2 290.08 287.61 12.40 o 4 14 2 5.01 6.51 1.14 o -5 15 2 0.25 3.83 1.12 o -3 15 2 4.34 4.46 1.20 o -1 15 2 292.59 300.25 9.84 o 1 15 2 122.18 192.53 6.28 o 3 15 2 508.65 453.61 15.96 o 5 15 2 2.93 6.32 1.12 o -4 16 2 1.48 1.72 0.80 o -2 16 2 190.54 184.78 7.57 o 0 16 2 10.72 8.26 1.75 o 2 16 2 269.17 323.24 16.53 o 4 16 2 0.11 1.48 0.85 o -3 17 2 132.50 146.78 4.21 o -1 17 2 429.68 424.49 12.36 o 1 17 2 8.62 12.37 1.25 o 3 17 2 321.23 368.39 18.02 o -4 18 2 462.37 411.85 19.71 o -2 18 2 11.09 14.50 1.43 o 0 18 2 851.59 958.10 26.15 o -1 19 2 0.24 1.91 0.65 o 1 19 2 386.56 515.05 14.20 o -8 0 3 291.19 278.11 15.05 o -6 0 3 6276.34 5950.08 272.38 o -4 0 3 1747.67 1749.57 82.89 o -2 0 3 1682.25 1320.75 43.99 o 0 0 3 1649.98 1652.32 54.78 o 2 0 3 3368.19 4001.50 130.32 o 4 0 3 1919.73 1848.12 87.55 o 6 0 3 21.08 6.32 1.22 o -7 1 3 110.04 117.33 6.61 o -5 1 3 86.68 70.80 6.57 o -3 1 3 3253.69 3016.91 70.94 o -1 1 3 1715.84 1895.60 51.02 o 1 1 3 422.36 466.41 11.68 o 3 1 3 174.17 201.32 7.28 o 5 1 3 534.68 625.32 13.68 o 7 1 3 348.57 312.81 7.86 o -8 2 3 66.84 54.27 5.09 o -6 2 3 256.82 257.11 10.65 o -4 2 3 181.45 163.17 6.89 o -2 2 3 1391.41 1476.44 34.94 o 0 2 3 456.79 412.94 10.63 o 2 2 3 1345.20 1472.27 35.10 o 4 2 3 0.37 2.54 2.12 o 6 2 3 6.31 3.95 0.69 o -7 3 3 241.80 227.55 14.10 o -5 3 3 2805.25 2552.50 113.07 o -3 3 3 998.96 1151.79 29.22 o -1 3 3 2779.10 3090.99 64.21 o 1 3 3 2099.67 1940.73 45.36 o 3 3 3 191.79 211.18 7.05 o 5 3 3 1316.83 1382.02 32.51 o 7 3 3 301.11 245.95 7.36 o -8 4 3 194.98 232.90 9.39 o -6 4 3 1187.14 1040.01 36.37 o -4 4 3 391.14 390.10 14.33 o -2 4 3 6918.11 6617.30 175.17 o 0 4 3 1.63 2.88 0.72 o 2 4 3 2624.01 2973.28 69.54 o 4 4 3 1517.86 1579.77 37.74 o 6 4 3 9.73 20.48 1.69 o -7 5 3 154.09 158.92 8.06 o -5 5 3 17.94 11.73 1.65 o -3 5 3 3186.83 2884.55 77.82 o -1 5 3 1189.19 1080.86 23.65 o 1 5 3 247.73 215.67 6.51 o 3 5 3 3.63 2.10 1.55 o 5 5 3 10.08 6.05 1.20 o 7 5 3 0.00 4.95 1.42 o -8 6 3 275.61 292.48 11.17 o -6 6 3 2130.42 1875.47 105.35 o -4 6 3 128.74 98.28 6.27 o -2 6 3 720.78 644.69 18.96 o 0 6 3 12.52 29.53 2.10 o 2 6 3 2105.15 1995.79 47.90 o 4 6 3 85.93 99.73 3.75 o 6 6 3 54.49 45.28 2.18 o -7 7 3 81.39 60.55 4.11 o -5 7 3 988.59 1028.13 36.23 o -3 7 3 1324.76 1296.43 45.23 o -1 7 3 4.30 10.87 1.47 o 1 7 3 3584.61 3671.33 85.64 o 3 7 3 760.46 692.85 16.75 o 5 7 3 2076.05 2024.04 86.59 o 7 7 3 10.59 11.78 1.08 o -8 8 3 111.11 102.19 4.38 o -6 8 3 8.89 17.41 3.65 o -4 8 3 477.29 463.29 13.37 o -2 8 3 7248.50 6793.71 190.20 o 0 8 3 234.75 302.41 10.53 o 2 8 3 1329.99 1156.37 34.64 o 4 8 3 40.13 45.50 3.01 o 6 8 3 8.81 11.30 1.43 o -7 9 3 3.18 1.80 0.78 o -5 9 3 32.52 22.86 1.87 o -3 9 3 32.68 40.89 2.32 o -1 9 3 493.98 523.21 16.87 o 1 9 3 314.03 303.43 11.54 o 3 9 3 4.15 3.94 1.87 o 5 9 3 20.41 21.32 2.41 o -6 10 3 735.09 689.07 19.72 o -4 10 3 44.72 49.34 2.91 o -2 10 3 3415.69 3237.22 68.63 o 0 10 3 82.59 94.65 5.35 o 2 10 3 11.36 17.64 2.50 o 4 10 3 304.86 297.48 11.17 o 6 10 3 43.77 47.59 2.18 o -7 11 3 0.16 2.25 0.63 o -5 11 3 594.15 578.49 20.36 o -3 11 3 359.08 322.86 12.63 o -1 11 3 617.81 576.53 14.69 o 1 11 3 1828.33 1590.42 43.31 o 3 11 3 520.41 513.22 13.51 o 5 11 3 251.52 276.09 9.04 o -6 12 3 23.93 34.14 1.79 o -4 12 3 79.23 69.87 2.53 o -2 12 3 127.24 100.09 3.64 o 0 12 3 215.73 165.58 6.28 o 2 12 3 646.82 553.53 19.19 o 4 12 3 52.95 76.46 3.14 o -5 13 3 131.01 130.32 4.05 o -3 13 3 204.44 225.90 5.98 o -1 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