#------------------------------------------------------------------------------ #$Date: 2021-03-27 07:57:33 +0200 (Sat, 27 Mar 2021) $ #$Revision: 263389 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108796.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_2108796 _cell_angle_alpha 90 _cell_angle_beta 96.731(3) _cell_angle_gamma 90 _cell_length_a 19.7690(7) _cell_length_b 7.10760(10) _cell_length_c 5.4065(2) _exptl_crystal_F_000 773 _reflns_d_resolution_high 0.4743 _cod_data_source_file ra5083Cha-192sup6.hkl _cod_data_source_block Cha-192 _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.27 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' '-x, -y, -z' 'x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 4 0 0 60.47 99.02 4.65 o 6 0 0 46968.40 43782.70 751.47 o 14 0 0 42127.70 40911.60 1062.84 o 16 0 0 202.29 265.82 25.41 o 18 0 0 8956.64 8604.65 209.84 o 20 0 0 522.91 609.98 44.35 o 22 0 0 4678.22 4887.87 153.49 o 24 0 0 142.99 154.52 26.48 o 26 0 0 2861.70 2789.64 97.48 o 28 0 0 6544.65 7359.53 183.18 o 3 1 0 349.45 407.93 8.92 o 5 1 0 16051.80 16035.50 233.32 o 7 1 0 26251.40 25183.50 364.95 o 9 1 0 20443.60 18677.70 278.45 o 11 1 0 2660.81 2509.35 53.59 o 13 1 0 112.14 149.37 12.77 o 15 1 0 85.61 107.01 12.88 o 17 1 0 149.20 200.23 22.48 o 19 1 0 1951.97 1987.25 67.36 o 21 1 0 3227.47 3167.51 81.05 o 23 1 0 5685.84 5846.95 111.31 o 25 1 0 1114.55 1097.50 44.06 o 27 1 0 68.90 93.12 13.83 o 29 1 0 32.05 58.55 11.86 o 0 2 0 7998.19 10124.00 257.78 o 2 2 0 8257.28 9259.94 137.55 o 4 2 0 13833.10 16188.80 207.27 o 6 2 0 4662.95 4948.54 73.54 o 8 2 0 58.27 51.71 5.14 o 10 2 0 2539.13 2663.30 49.80 o 12 2 0 4284.26 3794.84 61.01 o 14 2 0 7769.45 7460.30 96.68 o 16 2 0 8483.08 7333.30 98.44 o 18 2 0 4098.64 4043.08 75.31 o 20 2 0 54.66 54.79 11.22 o 22 2 0 262.30 257.61 25.22 o 24 2 0 0.72 24.66 8.82 o 26 2 0 56.42 56.97 11.34 o 28 2 0 819.90 903.06 39.71 o 1 3 0 322.05 213.26 17.27 o 3 3 0 5043.12 6736.07 131.20 o 5 3 0 34105.30 39106.50 490.70 o 7 3 0 21027.00 21458.40 277.85 o 9 3 0 6327.03 6252.86 96.31 o 11 3 0 3343.42 3194.09 47.24 o 13 3 0 96.34 95.55 7.23 o 15 3 0 6869.98 6349.21 82.70 o 17 3 0 2558.15 2620.75 47.07 o 19 3 0 1600.00 1634.08 41.47 o 21 3 0 11798.10 11443.20 172.85 o 23 3 0 9031.20 9180.13 170.87 o 25 3 0 54.27 59.53 11.53 o 27 3 0 11.80 45.95 10.64 o 2 4 0 484.78 636.21 36.07 o 4 4 0 2930.91 3085.14 55.58 o 6 4 0 7486.81 7744.44 104.33 o 8 4 0 3408.62 3555.43 50.44 o 10 4 0 27.97 63.96 5.50 o 12 4 0 468.60 453.08 15.23 o 14 4 0 31647.00 32750.00 326.04 o 16 4 0 802.65 785.24 23.84 o 18 4 0 3533.14 3575.85 66.38 o 20 4 0 911.67 971.63 36.81 o 22 4 0 2322.60 2370.77 63.38 o 24 4 0 148.16 143.07 16.71 o 26 4 0 551.68 550.10 32.70 o 1 5 0 3078.35 3515.80 69.97 o 3 5 0 138.26 186.12 11.34 o 5 5 0 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63.60 o 21 7 0 7676.12 8199.76 238.56 o 0 8 0 11491.60 11668.40 225.67 o 2 8 0 449.40 458.39 21.21 o 4 8 0 4076.88 4256.25 79.68 o 6 8 0 162.45 195.92 15.14 o 8 8 0 2059.29 2032.84 51.82 o 10 8 0 1296.14 1362.13 42.13 o 12 8 0 687.75 676.17 29.54 o 14 8 0 10637.30 10860.90 158.17 o 16 8 0 1496.74 1442.47 57.05 o 18 8 0 1244.83 1360.04 65.94 o 1 9 0 2360.86 2360.51 51.60 o 3 9 0 925.64 984.42 33.92 o 5 9 0 4342.18 4281.04 79.02 o 7 9 0 1090.07 1125.95 36.97 o 9 9 0 3169.49 3014.40 64.89 o 11 9 0 793.15 785.77 31.32 o 13 9 0 697.23 656.09 28.79 o 15 9 0 323.66 336.36 25.90 o 0 10 0 18763.10 17488.60 289.13 o 2 10 0 2478.59 2496.49 61.21 o 4 10 0 14.48 44.12 8.24 o 6 10 0 761.47 795.05 32.76 o 8 10 0 12.28 30.45 8.01 o 10 10 0 567.28 553.94 27.69 o -28 0 1 2281.59 2437.61 116.74 o -26 0 1 539.38 538.31 50.71 o -24 0 1 315.58 287.40 35.67 o -22 0 1 2373.02 2480.26 102.28 o -20 0 1 5793.81 5539.67 161.21 o -18 0 1 2812.43 2662.36 96.36 o -16 0 1 130.57 170.49 20.43 o -14 0 1 2201.93 1851.80 68.81 o -12 0 1 3122.62 3169.51 72.69 o -10 0 1 8799.88 7624.48 162.87 o -8 0 1 15189.20 14935.00 283.04 o -6 0 1 17584.30 15600.50 288.15 o -4 0 1 3861.94 3668.28 51.32 o -2 0 1 15.57 50.02 3.06 o 0 0 1 263.86 379.57 8.63 o 2 0 1 1233.71 1451.40 23.79 o 4 0 1 7059.45 5896.77 118.38 o 6 0 1 18953.70 18530.30 337.21 o 8 0 1 14346.30 12753.80 235.00 o 10 0 1 5077.98 4802.57 166.36 o 12 0 1 2979.22 2441.82 78.52 o 14 0 1 1598.26 1496.83 59.78 o 16 0 1 605.47 552.90 36.95 o 18 0 1 3950.67 3575.48 114.26 o 20 0 1 5210.61 5081.57 150.57 o 22 0 1 773.44 711.58 42.09 o 24 0 1 208.60 255.66 26.66 o 26 0 1 1471.17 1487.55 68.71 o 28 0 1 1902.05 1932.52 83.04 o -29 1 1 153.54 218.82 22.66 o -27 1 1 285.62 334.40 29.60 o -25 1 1 1747.61 1873.98 66.66 o -23 1 1 258.31 311.47 25.35 o -21 1 1 2100.96 2053.36 63.51 o -19 1 1 4585.34 4378.58 95.61 o -17 1 1 5551.55 5237.66 90.69 o -15 1 1 741.05 614.90 26.28 o -13 1 1 4866.25 4840.99 87.34 o -11 1 1 14662.70 12453.20 204.62 o -9 1 1 3583.98 3115.28 66.16 o -7 1 1 5553.95 4853.88 60.50 o -5 1 1 25715.90 24725.40 301.82 o -3 1 1 21863.80 22537.30 277.98 o -1 1 1 157.38 178.07 4.48 o 1 1 1 6637.67 7665.50 102.06 o 3 1 1 22041.60 22783.10 328.33 o 5 1 1 22390.30 22607.80 317.12 o 7 1 1 100.66 100.35 7.36 o 9 1 1 9224.65 7483.30 102.36 o 11 1 1 12224.40 11066.60 185.52 o 13 1 1 886.35 858.58 33.43 o 15 1 1 3328.65 2979.19 77.36 o 17 1 1 4375.73 3995.99 98.25 o 19 1 1 5414.09 5107.73 120.74 o 21 1 1 185.51 177.05 15.85 o 23 1 1 881.64 945.66 38.76 o 25 1 1 1310.35 1461.50 47.21 o 27 1 1 62.41 58.54 10.58 o -28 2 1 109.76 127.23 16.20 o -26 2 1 9924.36 10266.40 158.97 o -24 2 1 754.18 702.87 31.70 o -22 2 1 38.58 61.76 10.52 o -20 2 1 81.68 100.49 11.72 o -18 2 1 10718.00 10228.30 151.45 o -16 2 1 1564.38 1359.06 34.58 o -14 2 1 571.60 501.42 19.51 o -12 2 1 72741.20 73635.20 788.47 o -10 2 1 72.63 134.13 10.00 o -8 2 1 9312.12 9493.13 150.73 o -6 2 1 479.85 414.53 22.34 o -4 2 1 28454.80 26308.10 377.05 o -2 2 1 17151.80 18441.00 271.55 o 0 2 1 263.01 222.21 8.29 o 2 2 1 89828.60 103860.00 1445.46 o 4 2 1 3318.74 3807.07 68.22 o 6 2 1 21574.00 22589.50 286.81 o 8 2 1 3746.23 3383.33 57.81 o 10 2 1 46915.10 44675.00 458.94 o 12 2 1 11383.30 10628.40 138.70 o 14 2 1 6.06 20.59 3.83 o 16 2 1 13692.80 12742.50 172.60 o 18 2 1 448.79 420.21 20.99 o 20 2 1 1600.86 1616.24 53.43 o 22 2 1 894.85 960.93 48.66 o 24 2 1 10257.50 10405.70 169.72 o 26 2 1 1849.11 1867.34 60.32 o 28 2 1 385.38 421.14 25.23 o -27 3 1 1902.37 1963.43 59.34 o -25 3 1 744.16 800.61 35.24 o -23 3 1 143.32 127.96 14.87 o -21 3 1 1296.27 1290.17 39.51 o -19 3 1 1770.65 1647.58 39.11 o -17 3 1 2757.24 2706.52 53.72 o -15 3 1 2200.59 1945.84 37.44 o -13 3 1 14511.30 14306.60 165.95 o -11 3 1 2135.99 1955.40 37.43 o -9 3 1 1246.46 1251.05 27.04 o -7 3 1 3834.22 4162.12 79.43 o -5 3 1 8708.45 9041.97 128.29 o -3 3 1 6484.18 4131.98 57.00 o -1 3 1 5165.18 5428.66 72.89 o 1 3 1 11263.40 11558.80 225.53 o 3 3 1 2603.96 2622.38 53.40 o 5 3 1 16635.80 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720.18 770.40 26.40 o 18 4 1 2905.92 2758.43 57.15 o 20 4 1 3252.96 3283.40 74.25 o 22 4 1 296.71 310.32 21.92 o 24 4 1 744.57 750.44 35.91 o 26 4 1 1369.32 1458.28 53.76 o -25 5 1 1939.02 1979.44 72.66 o -23 5 1 1188.60 1140.86 51.68 o -21 5 1 1859.32 1784.43 54.83 o -19 5 1 5489.19 5544.59 117.79 o -17 5 1 5214.27 5432.43 112.92 o -15 5 1 53.57 71.25 7.44 o -13 5 1 373.03 466.68 17.84 o -11 5 1 14596.30 14315.20 147.57 o -9 5 1 4427.32 4653.78 61.00 o -7 5 1 2829.70 2942.75 46.88 o -5 5 1 18495.00 19277.60 202.49 o -3 5 1 12769.00 13479.80 176.22 o -1 5 1 1373.58 1226.43 31.54 o 1 5 1 1040.26 1246.09 44.48 o 3 5 1 19490.50 20161.30 227.48 o 5 5 1 12063.20 12819.70 153.13 o 7 5 1 20.89 29.26 4.19 o 9 5 1 12403.50 12380.20 130.98 o 11 5 1 6684.31 6895.27 84.16 o 13 5 1 161.92 179.82 10.55 o 15 5 1 1903.39 1948.71 38.76 o 17 5 1 5398.02 5478.21 89.31 o 19 5 1 5556.27 5594.04 103.85 o 21 5 1 53.62 61.65 10.35 o 23 5 1 2456.20 2507.01 68.50 o 25 5 1 526.47 595.26 43.25 o -24 6 1 219.04 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3345.08 71.10 o -1 7 1 4216.34 4395.02 84.62 o 1 7 1 7574.94 7809.41 105.97 o 3 7 1 162.79 196.30 15.18 o 5 7 1 4108.73 4187.97 74.75 o 7 7 1 31.42 48.92 6.93 o 9 7 1 118.72 122.08 12.18 o 11 7 1 5322.04 5359.48 99.47 o 13 7 1 4761.35 4965.90 87.62 o 15 7 1 2352.42 2356.60 63.06 o 17 7 1 213.46 190.67 22.78 o 19 7 1 1548.03 1573.48 68.59 o 21 7 1 169.11 169.11 22.51 o -18 8 1 1754.65 1695.14 59.18 o -16 8 1 657.82 714.39 37.03 o -14 8 1 319.97 355.53 25.33 o -12 8 1 7757.88 7198.05 117.27 o -10 8 1 1723.68 1709.41 48.18 o -8 8 1 1429.76 1429.37 39.42 o -6 8 1 1692.58 1665.70 42.58 o -4 8 1 2524.84 2420.59 52.28 o -2 8 1 3354.88 3362.04 75.91 o 0 8 1 245.25 273.88 18.40 o 2 8 1 5235.33 5141.61 90.41 o 4 8 1 954.35 1030.35 32.59 o 6 8 1 2583.64 2530.23 58.59 o 8 8 1 574.24 661.95 28.18 o 10 8 1 5187.74 4991.03 91.17 o 12 8 1 4231.75 4163.37 89.65 o 14 8 1 11.35 38.43 9.93 o 16 8 1 1371.25 1435.56 66.95 o 18 8 1 1342.23 1336.88 79.89 o -15 9 1 17.87 24.03 9.90 o -13 9 1 327.82 305.01 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3699.29 3237.11 64.23 o -6 0 2 17543.40 18299.90 269.45 o -4 0 2 13865.90 13140.40 197.57 o -2 0 2 66539.40 67328.30 802.60 o 0 0 2 20976.60 21750.60 271.61 o 2 0 2 2489.15 1968.91 42.47 o 4 0 2 2329.38 1527.70 30.05 o 6 0 2 14839.10 14816.70 284.58 o 8 0 2 14.77 125.18 14.98 o 10 0 2 7593.09 7033.52 164.95 o 12 0 2 69601.90 65655.00 1179.27 o 14 0 2 9308.17 8965.75 169.22 o 16 0 2 3616.46 3478.10 108.05 o 18 0 2 2462.37 2447.60 91.16 o 20 0 2 117.29 150.71 21.44 o 22 0 2 1429.79 1461.23 75.37 o 24 0 2 1743.89 1882.00 91.13 o 26 0 2 5479.08 6111.39 158.18 o -29 1 2 7.45 53.15 14.00 o -27 1 2 30.70 39.92 11.57 o -25 1 2 4142.48 4104.65 95.55 o -23 1 2 6890.97 6966.66 143.18 o -21 1 2 3436.00 3364.97 86.55 o -19 1 2 99.00 95.04 11.33 o -17 1 2 985.06 898.40 32.37 o -15 1 2 303.72 325.40 17.69 o -13 1 2 14.96 25.55 4.21 o -11 1 2 3674.46 3702.12 55.87 o -9 1 2 6846.12 5793.91 76.69 o -7 1 2 25781.90 26099.30 325.68 o -5 1 2 9483.47 9381.17 129.48 o -3 1 2 3288.86 3856.25 50.34 o -1 1 2 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