#------------------------------------------------------------------------------ #$Date: 2024-12-03 04:59:07 +0200 (Tue, 03 Dec 2024) $ #$Revision: 296196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312710.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312710 _cell_angle_alpha 90.000 _cell_angle_beta 92.245 _cell_angle_gamma 90.000 _cell_length_a 24.6407 _cell_length_b 8.3854 _cell_length_c 11.0576 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8206 _cod_data_source_file aw5097hmb_fumarsup3.hkl _cod_data_source_block hmb_fumar _shelx_title ' hmb_fumar_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.31 _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' '-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 2 0 0 20845.40 21647.75 554.20 o 4 0 0 11890.16 13671.95 508.57 o 6 0 0 133359.12 139369.77 3438.05 o 8 0 0 162879.02 177070.88 4375.80 o 10 0 0 9683.89 10719.56 721.51 o 12 0 0 19470.12 20386.29 1172.21 o 14 0 0 91205.70 99939.51 3723.79 o 16 0 0 13453.13 14016.09 461.47 o 18 0 0 348.45 426.63 46.33 o 20 0 0 16172.67 16314.27 466.39 o 22 0 0 18171.09 18403.84 549.60 o 24 0 0 4604.36 4345.22 203.58 o 26 0 0 1867.97 1926.89 94.76 o 28 0 0 9223.50 8688.11 360.68 o 30 0 0 8476.74 7525.27 297.97 o 1 1 0 557.86 686.45 18.83 o 3 1 0 48558.48 52012.40 1126.76 o 5 1 0 75560.48 77318.00 1367.74 o 7 1 0 2074.53 2177.72 92.85 o 9 1 0 46328.81 48461.13 1158.98 o 11 1 0 77456.52 80944.08 2529.39 o 13 1 0 32006.79 36050.86 2241.92 o 15 1 0 109.26 38.93 50.82 o 17 1 0 44772.62 49579.51 947.70 o 19 1 0 48180.02 49835.25 894.90 o 21 1 0 11213.55 11725.42 249.77 o 23 1 0 8926.20 9060.97 202.20 o 25 1 0 21941.27 20805.07 397.85 o 27 1 0 12414.60 11829.84 335.78 o 29 1 0 58.99 44.93 12.24 o 0 2 0 296198.06 311974.59 10582.61 o 2 2 0 39949.34 40723.13 1016.26 o 4 2 0 571.47 764.43 38.13 o 6 2 0 87966.95 82026.60 1810.28 o 8 2 0 78985.63 79359.02 2106.34 o 10 2 0 15133.12 15998.90 522.87 o 12 2 0 8340.68 8703.52 507.17 o 14 2 0 62573.71 67464.13 3010.39 o 16 2 0 22077.94 22654.79 419.28 o 18 2 0 16.32 38.44 12.89 o 20 2 0 13459.09 13170.77 250.45 o 22 2 0 15934.17 15796.46 316.37 o 24 2 0 8046.65 7402.70 167.50 o 26 2 0 1389.54 1390.94 72.02 o 28 2 0 9050.36 8169.69 306.40 o 1 3 0 59695.54 61242.85 1523.38 o 3 3 0 68066.13 66894.09 2037.06 o 5 3 0 47609.57 49108.46 1789.67 o 7 3 0 6024.20 7630.41 389.07 o 9 3 0 65520.22 75796.41 2348.62 o 11 3 0 63009.04 69156.70 2538.48 o 13 3 0 21124.11 21787.80 481.55 o 15 3 0 3196.40 3215.56 120.99 o 17 3 0 29908.97 30402.19 777.89 o 19 3 0 30725.61 29084.90 662.66 o 21 3 0 7395.11 7385.41 167.65 o 23 3 0 10057.61 9655.89 225.54 o 25 3 0 13901.13 12350.12 481.42 o 27 3 0 7661.52 6626.28 406.39 o 0 4 0 88606.99 89952.20 3172.79 o 2 4 0 30370.73 28052.44 1049.59 o 4 4 0 241.82 173.16 51.48 o 6 4 0 58555.80 62212.93 3173.72 o 8 4 0 38464.39 36129.52 4807.70 o 10 4 0 10872.81 11145.96 517.93 o 12 4 0 5433.78 5353.56 126.85 o 14 4 0 37991.16 39979.32 646.26 o 16 4 0 20456.15 20917.92 359.21 o 18 4 0 65.31 68.99 15.25 o 20 4 0 11832.37 11422.28 317.37 o 22 4 0 11523.74 11691.17 434.00 o 24 4 0 6283.68 6152.13 262.40 o 26 4 0 681.50 669.32 37.90 o 1 5 0 10899.90 12193.50 576.90 o 3 5 0 34490.52 28034.34 1068.31 o 5 5 0 24975.33 24805.67 1913.06 o 7 5 0 2886.90 3092.15 61.77 o 9 5 0 24297.34 24209.66 431.58 o 11 5 0 33473.74 31994.52 641.45 o 13 5 0 13340.57 13777.85 221.34 o 15 5 0 633.56 690.09 27.66 o 17 5 0 18413.14 19258.55 335.86 o 19 5 0 16754.62 17703.52 332.31 o 21 5 0 6172.45 6857.58 198.94 o 23 5 0 4180.27 4349.72 150.64 o 25 5 0 10804.66 10575.48 512.63 o 0 6 0 77439.20 74690.02 1956.96 o 2 6 0 11235.31 10005.01 157.55 o 4 6 0 1022.20 929.11 21.34 o 6 6 0 26570.84 25773.75 273.59 o 8 6 0 32121.57 31462.06 334.00 o 10 6 0 3304.04 3309.06 119.78 o 12 6 0 4880.88 4914.99 85.31 o 14 6 0 23947.72 24840.86 516.73 o 16 6 0 7254.94 7977.52 178.08 o 18 6 0 30.90 55.64 15.51 o 20 6 0 7228.26 7623.84 287.67 o 22 6 0 6895.43 7341.81 288.29 o 24 6 0 1958.82 1946.92 89.86 o 1 7 0 401.88 470.31 17.46 o 3 7 0 16276.36 15316.74 182.80 o 5 7 0 13746.73 13454.03 168.80 o 7 7 0 349.13 324.87 13.94 o 9 7 0 6985.57 7153.95 134.04 o 11 7 0 14889.13 15112.36 241.33 o 13 7 0 6811.58 7123.06 151.86 o 15 7 0 42.84 60.87 20.81 o 17 7 0 10365.57 10668.01 290.61 o 19 7 0 10371.72 10030.60 276.62 o 21 7 0 2804.56 2540.36 89.21 o 0 8 0 33005.44 34342.66 545.48 o 2 8 0 3881.56 3712.99 56.68 o 4 8 0 626.67 577.91 20.82 o 6 8 0 8998.70 9100.37 138.82 o 8 8 0 13165.56 13577.45 195.28 o 10 8 0 1563.27 1576.77 61.97 o 12 8 0 1763.45 1698.15 82.75 o 14 8 0 10179.50 10949.20 293.02 o 16 8 0 3025.32 3179.06 108.42 o 18 8 0 6.84 20.21 15.91 o 1 9 0 768.04 808.64 20.53 o 3 9 0 6767.27 6887.55 106.54 o 5 9 0 5653.27 5936.87 101.04 o 7 9 0 312.51 345.81 28.66 o 9 9 0 4162.53 4618.31 98.33 o 11 9 0 6581.87 7067.76 195.00 o 13 9 0 2411.07 2740.14 85.69 o 0 10 0 5175.62 5790.36 160.21 o 2 10 0 2526.26 2665.88 127.45 o 4 10 0 107.64 143.16 18.58 o 6 10 0 3672.89 3702.90 87.14 o -29 1 1 102.47 46.69 20.11 o -27 1 1 566.47 546.79 33.30 o -25 1 1 49.84 165.32 21.35 o -23 1 1 294.11 333.19 29.61 o -21 1 1 397.98 480.47 34.36 o -19 1 1 1580.39 1697.56 65.10 o -17 1 1 368.27 378.36 44.63 o -15 1 1 46.88 56.67 54.68 o -13 1 1 506.91 453.03 116.07 o -11 1 1 1049.98 1358.09 111.95 o -9 1 1 14.89 79.65 34.11 o -7 1 1 393.28 390.24 41.19 o -5 1 1 812.60 850.47 66.63 o -3 1 1 432.27 423.76 35.49 o -1 1 1 278.25 216.41 31.98 o 1 1 1 805.78 809.34 32.51 o 3 1 1 44.66 51.82 16.59 o 5 1 1 2864.99 2769.08 97.86 o 7 1 1 3287.01 3194.89 216.53 o 9 1 1 943.47 1034.32 103.72 o 11 1 1 95.90 155.18 57.81 o 13 1 1 229.50 200.44 62.23 o 15 1 1 118.62 158.93 27.94 o 17 1 1 138.58 136.74 17.83 o 19 1 1 420.51 423.06 33.92 o 21 1 1 1267.66 1470.73 92.59 o 23 1 1 95.10 114.83 25.74 o 25 1 1 18.02 8.63 30.77 o 27 1 1 316.48 348.04 39.48 o 29 1 1 210.65 234.44 24.60 o -28 2 1 145.25 188.99 25.98 o -26 2 1 695.37 551.80 33.09 o -24 2 1 1392.28 1279.97 52.19 o -22 2 1 131.52 212.33 23.09 o -20 2 1 48.49 116.62 19.13 o -18 2 1 934.95 889.49 45.50 o -16 2 1 3280.18 3178.26 131.67 o -14 2 1 702.90 678.05 105.46 o -12 2 1 192.74 164.05 60.00 o -10 2 1 908.61 1044.58 116.38 o -8 2 1 2847.01 2995.70 167.56 o -6 2 1 863.01 837.41 74.78 o -4 2 1 147.72 153.19 32.60 o -2 2 1 2032.13 2016.31 77.11 o 0 2 1 3753.43 3530.83 142.29 o 2 2 1 1302.56 1248.83 31.85 o 4 2 1 4982.29 4971.72 226.52 o 6 2 1 222.65 441.93 60.84 o 8 2 1 4956.67 4962.68 207.67 o 10 2 1 215.95 189.92 40.10 o 12 2 1 605.86 621.09 65.78 o 14 2 1 2496.20 2473.90 137.30 o 16 2 1 552.09 550.64 28.13 o 18 2 1 258.91 253.09 18.97 o 20 2 1 41.55 78.06 18.73 o 22 2 1 3817.89 3678.87 166.72 o 24 2 1 2.90 -12.28 28.64 o 26 2 1 1157.41 1065.13 62.95 o 28 2 1 34.59 61.56 18.52 o -27 3 1 916.10 956.79 46.49 o -25 3 1 146.24 168.19 26.36 o -23 3 1 291.21 322.74 28.69 o -21 3 1 373.25 382.38 27.90 o -19 3 1 3557.92 3493.39 116.56 o -17 3 1 350.21 353.37 33.67 o -15 3 1 6.38 5.66 16.70 o -13 3 1 1556.28 1745.81 71.59 o -11 3 1 3388.02 3311.09 191.71 o -9 3 1 1436.44 1661.82 156.73 o -7 3 1 143.97 157.42 36.24 o -5 3 1 6385.24 6424.52 318.25 o -3 3 1 4546.97 4204.69 84.49 o -1 3 1 455.35 448.10 30.58 o 1 3 1 1061.77 1063.40 55.13 o 3 3 1 9862.73 8749.76 283.47 o 5 3 1 2401.33 2152.04 107.44 o 7 3 1 1200.95 1234.40 73.84 o 9 3 1 3201.92 3322.23 139.45 o 11 3 1 2524.08 2446.08 191.44 o 13 3 1 356.06 353.61 22.34 o 15 3 1 1601.28 1634.82 57.00 o 17 3 1 2228.35 2147.02 63.36 o 19 3 1 1352.78 1397.13 42.89 o 21 3 1 657.29 660.81 49.54 o 23 3 1 311.70 226.54 35.19 o 25 3 1 739.97 749.50 40.17 o 27 3 1 425.42 382.41 26.43 o -26 4 1 14.30 4.83 14.79 o -24 4 1 866.19 804.04 68.02 o -22 4 1 3641.32 3309.45 170.67 o -20 4 1 298.67 276.97 23.76 o -18 4 1 699.79 733.52 52.32 o -16 4 1 2708.08 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376.12 o 4 10 1 1746.03 1859.80 63.26 o -28 0 2 1399.09 1539.57 75.56 o -26 0 2 4436.73 4273.17 155.76 o -24 0 2 29087.60 28695.81 758.26 o -22 0 2 25063.21 23281.39 632.62 o -20 0 2 7.48 80.00 31.73 o -18 0 2 26575.57 26016.16 607.31 o -16 0 2 56081.12 57793.20 1543.44 o -14 0 2 20091.20 21311.87 1033.05 o -12 0 2 36647.02 38646.29 1589.98 o -10 0 2 24766.74 23216.66 999.98 o -8 0 2 48740.20 45072.36 1691.07 o -6 0 2 892.01 651.47 86.11 o -4 0 2 31043.55 30107.00 1100.13 o -2 0 2 94511.13 101627.15 3501.95 o 0 0 2 32316.31 41272.22 1026.09 o 2 0 2 21985.71 25220.68 931.34 o 4 0 2 2408.26 2479.61 139.78 o 6 0 2 153609.27 158554.56 3831.04 o 8 0 2 59941.55 64365.54 2389.65 o 10 0 2 2517.40 2726.62 254.28 o 12 0 2 56648.80 60772.17 2372.80 o 14 0 2 54761.89 60425.54 2399.01 o 16 0 2 11150.56 11928.46 401.22 o 18 0 2 7867.69 8115.96 242.92 o 20 0 2 35451.80 39182.77 999.09 o 22 0 2 19871.89 20758.85 826.66 o 24 0 2 194.29 197.19 59.91 o 26 0 2 18583.05 18823.93 725.10 o 28 0 2 9878.43 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