#------------------------------------------------------------------------------ #$Date: 2021-03-27 07:57:33 +0200 (Sat, 27 Mar 2021) $ #$Revision: 263389 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108797.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_2108797 _cell_angle_alpha 90 _cell_angle_beta 96.859(2) _cell_angle_gamma 90 _cell_length_a 19.2231(5) _cell_length_b 7.0832(2) _cell_length_c 5.39070(10) _exptl_crystal_F_000 735 _reflns_d_resolution_high 0.4742 _cod_data_source_file ra5083Cha-175sup5.hkl _cod_data_source_block Cha-175 _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 308.81 _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 83.38 119.11 13.69 o 6 0 0 55299.70 54432.50 703.27 o 8 0 0 1842.15 2825.36 46.13 o 10 0 0 2233.52 2706.67 76.91 o 12 0 0 3376.37 3841.02 55.61 o 14 0 0 31132.40 31425.20 295.93 o 16 0 0 74.89 96.44 20.03 o 18 0 0 5216.90 5509.96 107.90 o 20 0 0 2652.34 3019.91 81.81 o 22 0 0 1467.70 1644.09 71.85 o 24 0 0 831.77 889.61 48.48 o 26 0 0 540.10 545.23 44.15 o 28 0 0 6581.35 6857.67 132.19 o 3 1 0 1304.36 1326.26 12.08 o 5 1 0 8406.22 8230.22 80.71 o 7 1 0 16697.50 16938.50 137.39 o 9 1 0 14466.80 13335.60 234.18 o 11 1 0 1189.67 1349.32 31.89 o 13 1 0 105.36 83.97 13.57 o 15 1 0 1184.18 1226.78 35.50 o 17 1 0 19.62 50.16 13.37 o 19 1 0 708.34 737.79 33.02 o 21 1 0 1299.83 1251.44 42.60 o 23 1 0 3450.89 3691.63 58.96 o 25 1 0 929.40 841.83 34.88 o 27 1 0 35.82 41.26 18.15 o 0 2 0 3655.59 3636.57 41.51 o 2 2 0 2978.33 3061.91 9.28 o 4 2 0 8322.99 8443.80 46.16 o 6 2 0 2680.13 3175.34 119.86 o 8 2 0 111.91 119.65 8.86 o 10 2 0 2314.39 2215.16 42.21 o 12 2 0 2089.28 2027.38 37.92 o 14 2 0 4206.45 4203.33 59.43 o 16 2 0 4817.00 4589.84 77.32 o 18 2 0 2562.33 2583.68 46.90 o 20 2 0 2.20 24.41 12.48 < 22 2 0 1760.28 1737.60 45.51 o 24 2 0 444.36 519.25 26.62 o 26 2 0 82.81 83.19 17.85 o 28 2 0 27.21 30.24 17.65 < 1 3 0 473.53 387.02 13.62 o 3 3 0 2459.03 3114.76 111.21 o 5 3 0 25385.70 25591.40 97.92 o 7 3 0 16852.50 16556.50 159.64 o 9 3 0 5827.64 5440.96 91.84 o 11 3 0 5951.77 5501.49 92.05 o 13 3 0 3489.53 3239.03 62.00 o 15 3 0 1687.57 1570.85 42.29 o 17 3 0 3101.79 3206.88 45.86 o 19 3 0 47.39 70.11 13.28 o 21 3 0 5758.75 5666.58 86.14 o 23 3 0 8941.20 9012.28 100.79 o 25 3 0 333.04 321.74 23.06 o 27 3 0 239.74 284.01 23.16 o 0 4 0 94708.20 95362.90 634.81 o 2 4 0 68.37 93.45 7.17 o 4 4 0 1324.80 1241.60 25.72 o 6 4 0 10650.20 9782.31 160.70 o 8 4 0 1278.47 1225.55 27.32 o 10 4 0 84.22 90.30 9.61 o 12 4 0 190.99 232.53 14.21 o 14 4 0 23528.30 23300.10 188.92 o 16 4 0 501.34 458.16 23.51 o 18 4 0 2318.68 2335.40 46.21 o 20 4 0 2917.78 3148.68 42.68 o 22 4 0 239.90 272.97 21.41 o 24 4 0 176.27 197.59 19.20 o 26 4 0 8.30 53.45 16.92 o 1 5 0 2517.08 2543.79 38.76 o 3 5 0 410.27 427.89 14.84 o 5 5 0 1459.45 1349.60 32.36 o 7 5 0 3067.16 3185.62 38.49 o 9 5 0 7060.16 6826.93 90.52 o 11 5 0 4919.12 4645.89 81.01 o 13 5 0 655.51 624.86 25.62 o 15 5 0 4219.08 4120.17 72.12 o 17 5 0 408.34 380.68 27.11 o 19 5 0 1097.56 1127.35 38.88 o 21 5 0 37.97 47.51 16.61 o 23 5 0 973.99 1030.82 37.22 o 25 5 0 1367.12 1307.32 46.85 o 0 6 0 20666.40 19642.50 297.30 o 2 6 0 3924.75 3897.93 58.25 o 4 6 0 239.55 266.70 15.13 o 6 6 0 949.98 886.49 26.54 o 8 6 0 2149.33 2078.05 55.30 o 10 6 0 13.82 30.59 11.27 o 12 6 0 58.32 46.61 12.78 o 14 6 0 1667.74 1649.46 47.37 o 16 6 0 1114.77 1056.48 41.31 o 18 6 0 1957.77 1818.18 60.15 o 20 6 0 53.42 39.93 17.86 o 22 6 0 87.00 65.69 19.55 o 1 7 0 1289.50 1407.43 31.08 o 3 7 0 378.52 342.11 19.87 o 5 7 0 5139.99 5136.24 88.18 o 7 7 0 10532.80 10553.30 130.91 o 9 7 0 4549.97 4519.72 87.04 o 11 7 0 1935.75 1926.26 57.94 o 13 7 0 2010.14 1991.40 62.52 o 15 7 0 745.93 668.70 49.59 o 17 7 0 1533.68 1504.53 59.82 o 19 7 0 24.34 44.02 21.05 o 21 7 0 4066.73 3776.39 114.13 o 0 8 0 6807.58 6719.58 131.68 o 2 8 0 43.85 66.69 16.60 o 4 8 0 2172.60 2184.75 59.73 o 6 8 0 503.20 567.83 32.12 o 8 8 0 1328.36 1280.57 61.26 o 10 8 0 745.20 782.89 38.32 o 12 8 0 51.81 70.69 19.43 o 14 8 0 6550.26 6769.58 142.39 o 16 8 0 868.84 949.40 58.64 o 18 8 0 846.16 795.39 59.04 o 1 9 0 1601.32 1659.00 70.78 o 3 9 0 404.61 506.24 41.50 o 5 9 0 2302.65 2252.24 68.89 o 7 9 0 330.46 375.36 37.39 o 9 9 0 1329.46 1251.41 66.54 o 11 9 0 168.17 117.18 41.87 o 13 9 0 150.93 131.85 44.89 o 15 9 0 778.18 824.68 83.79 o 0 10 0 11544.40 11902.70 292.73 o 2 10 0 1163.28 1318.63 66.78 o 4 10 0 139.60 123.44 30.60 o 6 10 0 1073.41 1150.30 95.60 o 8 10 0 191.80 223.96 51.87 o -28 0 1 441.31 525.89 56.12 o -26 0 1 222.29 239.09 41.45 o -24 0 1 33.19 28.30 25.74 < -22 0 1 2706.21 2731.43 95.14 o -20 0 1 5945.90 5617.04 146.57 o -18 0 1 1565.76 1591.48 64.61 o -16 0 1 83.25 112.34 21.28 o -14 0 1 976.22 853.99 45.91 o -12 0 1 709.42 830.44 32.21 o -10 0 1 3560.82 3299.03 63.64 o -8 0 1 9296.19 9071.96 95.83 o -6 0 1 9769.29 9949.45 39.56 o -4 0 1 2157.31 1939.68 38.24 o -2 0 1 162.89 151.45 7.98 o 0 0 1 513.78 517.66 16.94 o 2 0 1 674.91 743.44 21.88 o 4 0 1 2937.65 2869.14 45.29 o 6 0 1 11737.40 11684.20 186.39 o 8 0 1 8115.27 8722.45 128.36 o 10 0 1 1839.67 2001.77 74.27 o 12 0 1 881.57 908.93 31.81 o 14 0 1 1050.14 957.27 39.62 o 16 0 1 420.85 435.35 27.98 o 18 0 1 3069.15 2992.21 78.05 o 20 0 1 5759.08 5902.60 104.49 o 22 0 1 812.94 755.06 45.72 o 24 0 1 296.32 316.28 28.42 o 26 0 1 26.95 27.45 22.53 < -27 1 1 811.55 827.38 40.63 o -25 1 1 2695.24 2976.36 64.94 o -23 1 1 187.87 241.08 25.09 o -21 1 1 1266.36 1346.86 44.93 o -19 1 1 1720.95 1789.39 48.29 o -17 1 1 1295.17 1380.64 39.30 o -15 1 1 139.15 134.44 13.22 o -13 1 1 4744.12 4865.58 56.07 o -11 1 1 13539.20 12715.10 218.26 o -9 1 1 2560.16 2280.33 54.17 o -7 1 1 5096.13 4969.33 58.56 o -5 1 1 17285.00 18185.20 710.32 o -3 1 1 12119.40 12546.50 498.76 o -1 1 1 2296.19 2089.23 38.50 o 1 1 1 2166.27 2491.10 93.37 o 3 1 1 12258.60 12717.90 501.73 o 5 1 1 17622.60 17670.10 108.27 o 7 1 1 289.84 350.43 11.17 o 9 1 1 7461.64 7026.39 107.49 o 11 1 1 12208.40 11834.20 123.66 o 13 1 1 552.15 599.50 14.53 o 15 1 1 937.18 869.49 24.11 o 17 1 1 942.46 870.58 28.08 o 19 1 1 2984.82 3152.17 38.23 o 21 1 1 220.79 200.49 17.56 o 23 1 1 1126.83 1142.16 34.79 o 25 1 1 2363.42 2535.35 44.61 o 27 1 1 252.90 257.40 23.36 o -28 2 1 72.10 121.33 21.05 o -26 2 1 5367.65 5512.33 77.83 o -24 2 1 501.11 460.47 30.00 o -22 2 1 97.35 105.43 18.05 o -20 2 1 988.23 980.48 40.38 o -18 2 1 13399.90 13754.40 108.50 o -16 2 1 1296.62 1165.80 40.09 o -14 2 1 38.69 37.43 10.68 o -12 2 1 56967.10 55137.10 579.55 o -10 2 1 2096.96 2081.06 55.36 o -8 2 1 3979.46 4163.80 20.44 o -6 2 1 1396.24 1219.70 32.22 o -4 2 1 24346.30 22063.80 361.34 o -2 2 1 15218.00 16201.00 626.54 o 0 2 1 399.83 361.80 12.06 o 2 2 1 82564.70 82965.60 293.46 o 4 2 1 4426.30 5154.02 195.48 o 6 2 1 14835.70 15881.90 617.89 o 8 2 1 10267.40 9880.63 125.22 o 10 2 1 26372.20 25602.50 253.35 o 12 2 1 10578.20 10539.70 78.69 o 14 2 1 365.33 410.28 13.31 o 16 2 1 14818.80 14634.10 133.90 o 18 2 1 1579.88 1589.92 34.78 o 20 2 1 2832.86 2857.91 48.46 o 22 2 1 3783.96 3870.77 55.62 o 24 2 1 3244.20 3340.30 54.58 o 26 2 1 1032.47 1082.72 36.20 o -27 3 1 2427.37 2356.68 62.62 o -25 3 1 594.26 663.81 30.65 o -23 3 1 79.62 73.94 15.59 o -21 3 1 207.27 215.20 20.95 o -19 3 1 322.15 304.41 20.91 o -17 3 1 706.81 750.75 26.54 o -15 3 1 1551.24 1381.87 41.70 o -13 3 1 11408.30 11279.10 115.93 o -11 3 1 1104.06 919.59 29.24 o -9 3 1 967.29 942.18 24.26 o -7 3 1 2614.24 2649.29 37.66 o -5 3 1 4695.26 5069.03 200.22 o -3 3 1 2453.51 2148.33 45.34 o -1 3 1 1953.31 2142.47 13.14 o 1 3 1 5963.65 5679.16 81.03 o 3 3 1 508.34 491.45 14.24 o 5 3 1 12023.50 12387.30 58.33 o 7 3 1 70.63 70.02 9.61 o 9 3 1 135.67 126.99 8.66 o 11 3 1 7151.18 6859.20 89.02 o 13 3 1 5784.52 5594.92 71.05 o 15 3 1 1748.90 1754.03 33.45 o 17 3 1 76.08 86.43 11.54 o 19 3 1 784.13 814.47 26.15 o 21 3 1 4.16 19.49 12.86 < 23 3 1 84.51 91.31 16.59 o 25 3 1 2038.19 2168.88 44.54 o -26 4 1 12.51 21.91 17.88 < -24 4 1 20.53 29.89 16.06 < -22 4 1 836.20 862.36 33.18 o -20 4 1 4281.78 4103.66 83.02 o -18 4 1 1434.12 1497.34 34.84 o -16 4 1 42.06 30.39 11.16 o -14 4 1 532.67 500.22 22.26 o -12 4 1 2059.23 1994.13 43.50 o -10 4 1 1224.20 1139.43 31.67 o -8 4 1 4118.80 4140.65 50.07 o -6 4 1 4927.25 4882.70 57.63 o -4 4 1 1572.22 1409.59 34.17 o -2 4 1 947.15 1013.56 17.11 o 0 4 1 9.25 28.61 5.37 o 2 4 1 2452.03 2322.78 39.17 o 4 4 1 1264.43 1216.52 24.65 o 6 4 1 6405.02 6269.89 80.49 o 8 4 1 2073.55 2046.62 35.61 o 10 4 1 1630.88 1592.59 34.34 o 12 4 1 1802.28 1772.33 30.54 o 14 4 1 277.42 284.39 12.40 o 16 4 1 543.94 557.97 19.32 o 18 4 1 2469.81 2350.72 47.95 o 20 4 1 3619.50 3626.99 57.18 o 22 4 1 148.03 159.87 17.11 o 24 4 1 28.18 22.88 16.60 < -25 5 1 3581.24 3809.23 71.45 o -23 5 1 758.93 842.88 37.87 o -21 5 1 1727.65 1704.61 57.68 o -19 5 1 2552.84 2386.37 63.38 o -17 5 1 986.14 1036.72 33.85 o -15 5 1 218.51 274.53 18.16 o -13 5 1 598.40 631.13 24.09 o -11 5 1 14318.00 13596.80 187.90 o -9 5 1 3063.52 3032.99 49.28 o -7 5 1 2908.15 2687.29 59.46 o -5 5 1 12919.50 12794.90 107.47 o -3 5 1 6859.06 6653.67 80.58 o -1 5 1 3660.49 3354.54 61.83 o 1 5 1 98.11 112.21 8.98 o 3 5 1 11887.80 11596.70 125.96 o 5 5 1 9839.11 9408.68 120.19 o 7 5 1 158.34 147.69 12.95 o 9 5 1 10390.70 9925.42 129.11 o 11 5 1 7742.03 7347.52 102.71 o 13 5 1 321.53 339.12 14.93 o 15 5 1 134.52 127.74 14.02 o 17 5 1 1417.60 1344.60 39.45 o 19 5 1 3805.95 3810.50 64.18 o 21 5 1 309.23 290.10 22.92 o 23 5 1 2869.92 2989.49 57.20 o -22 6 1 289.09 297.42 29.89 o -20 6 1 597.01 547.36 34.87 o -18 6 1 6199.04 6159.87 104.58 o -16 6 1 37.80 16.17 13.66 < -14 6 1 8.10 25.50 13.53 < -12 6 1 12120.30 11958.30 142.70 o -10 6 1 54.16 53.36 12.08 o -8 6 1 2395.84 2232.16 55.28 o -6 6 1 170.62 164.14 14.33 o -4 6 1 10163.60 10011.90 119.66 o -2 6 1 424.54 481.02 16.59 o 0 6 1 853.13 830.77 20.47 o 2 6 1 14800.50 14698.40 118.61 o 4 6 1 79.12 101.40 10.70 o 6 6 1 4365.55 4231.00 66.52 o 8 6 1 693.09 726.57 30.90 o 10 6 1 8429.21 8200.44 107.37 o 12 6 1 1398.67 1425.94 35.26 o 14 6 1 937.13 966.16 31.92 o 16 6 1 5730.98 5735.86 95.15 o 18 6 1 852.61 832.97 40.03 o 20 6 1 2097.83 2106.02 63.87 o 22 6 1 782.97 780.39 43.21 o -21 7 1 108.10 77.23 24.49 o -19 7 1 12.29 6.83 16.68 < -17 7 1 341.74 305.29 30.52 o -15 7 1 1136.68 1128.27 48.74 o -13 7 1 6598.87 6643.96 111.46 o -11 7 1 55.01 50.82 15.32 o -9 7 1 169.34 197.02 20.18 o -7 7 1 780.94 742.67 36.57 o -5 7 1 131.90 98.27 16.84 o -3 7 1 1373.99 1347.05 39.19 o -1 7 1 1944.53 1946.57 44.67 o 1 7 1 4131.48 4032.40 70.47 o 3 7 1 58.04 77.31 12.34 o 5 7 1 2160.60 2176.28 46.79 o 7 7 1 67.13 85.28 18.53 o 9 7 1 255.52 261.14 28.73 o 11 7 1 2941.21 2936.11 90.86 o 13 7 1 3335.75 3317.81 101.01 o 15 7 1 1505.70 1501.27 56.94 o 17 7 1 37.75 54.73 22.48 o 19 7 1 260.66 251.56 32.15 o -18 8 1 1478.53 1439.13 77.29 o -16 8 1 597.36 582.86 49.74 o -14 8 1 329.28 313.66 37.87 o -12 8 1 4248.21 4185.94 118.87 o -10 8 1 223.12 207.94 30.22 o -8 8 1 303.00 269.47 31.18 o -6 8 1 710.81 749.78 45.25 o -4 8 1 1441.50 1372.93 50.42 o -2 8 1 2531.52 2561.58 55.05 o 0 8 1 160.11 169.24 17.41 o 2 8 1 3760.52 3765.42 78.50 o 4 8 1 378.63 477.88 36.60 o 6 8 1 1103.57 1078.53 55.59 o 8 8 1 29.59 39.13 29.59 < 10 8 1 1773.03 1873.17 107.31 o 12 8 1 2891.80 2999.53 94.70 o 14 8 1 0.81 36.11 25.81 < 16 8 1 1094.98 1053.15 66.79 o 18 8 1 1477.33 1639.83 80.19 o -15 9 1 143.19 164.60 33.23 o -13 9 1 333.48 350.50 41.94 o -11 9 1 4350.27 4241.78 127.50 o -9 9 1 1540.75 1543.87 71.83 o -7 9 1 1106.78 1067.81 59.12 o -5 9 1 5046.90 4984.86 125.75 o -3 9 1 1458.43 1431.94 54.74 o -1 9 1 941.54 1008.20 55.57 o 1 9 1 38.56 47.66 23.87 < 3 9 1 3500.12 3758.03 98.37 o 5 9 1 4647.91 4633.29 123.28 o 7 9 1 1.19 15.11 29.03 < 9 9 1 3702.21 3958.90 161.84 o 11 9 1 2776.28 3024.50 142.83 o 13 9 1 60.88 21.63 33.44 < -8 10 1 1610.55 1617.22 78.38 o -6 10 1 66.34 139.47 44.04 o -4 10 1 2183.25 2268.60 126.53 o -2 10 1 159.70 166.20 33.25 o 0 10 1 434.58 458.17 43.97 o 2 10 1 1578.34 1562.68 76.35 o 4 10 1 42.41 60.24 26.40 o 6 10 1 1835.88 1689.28 118.55 o 8 10 1 26.13 55.23 40.55 < -28 0 2 325.96 475.05 51.88 o -26 0 2 43.76 84.63 33.90 o -24 0 2 3904.13 3876.00 123.50 o -22 0 2 6965.57 6919.82 159.65 o -20 0 2 417.10 447.47 39.67 o -18 0 2 57.43 53.89 20.23 o -16 0 2 25078.60 24740.30 306.63 o -14 0 2 19786.40 17753.50 384.99 o -12 0 2 1286.86 1327.72 29.49 o -10 0 2 24572.70 24895.10 170.60 o -8 0 2 6935.88 6833.74 88.98 o -6 0 2 10595.20 12931.90 472.51 o -4 0 2 19767.70 22008.10 844.04 o -2 0 2 51762.10 53803.90 388.50 o 2 0 2 758.12 550.86 22.63 o 4 0 2 5909.19 4584.60 131.49 o 6 0 2 9695.94 10337.90 410.88 o 8 0 2 89.17 106.64 11.53 o 10 0 2 16175.60 16184.20 128.85 o 12 0 2 49197.90 48466.00 414.73 o 14 0 2 10686.80 10578.90 121.97 o 16 0 2 5142.44 5043.12 75.77 o 18 0 2 4166.94 4224.19 61.12 o 20 0 2 1209.68 1166.19 43.59 o 22 0 2 5.67 16.81 21.12 < 24 0 2 3769.98 3819.24 99.78 o 26 0 2 2402.28 2543.54 83.15 o -27 1 2 57.09 83.16 24.55 o -25 1 2 3793.80 3696.77 91.26 o -23 1 2 3618.87 3908.00 70.02 o -21 1 2 819.52 819.59 37.96 o -19 1 2 27.08 56.30 13.63 o -17 1 2 266.60 289.22 28.79 o -15 1 2 404.92 352.84 19.39 o -13 1 2 685.73 636.28 20.47 o -11 1 2 1553.30 1571.27 23.15 o -9 1 2 4540.36 4070.87 77.20 o -7 1 2 19119.00 20103.70 788.53 o -5 1 2 5812.50 6296.62 247.32 o -3 1 2 2161.81 2634.33 104.77 o -1 1 2 42.83 72.42 12.89 o 1 1 2 714.77 1118.10 38.89 o 3 1 2 8548.72 8852.40 353.13 o 5 1 2 8817.53 8995.15 47.68 o 7 1 2 15222.60 15157.70 123.21 o 9 1 2 239.25 265.47 9.56 o 11 1 2 26.17 55.02 6.70 o 13 1 2 893.03 814.17 23.27 o 15 1 2 333.32 338.70 14.74 o 17 1 2 51.66 71.56 10.27 o 19 1 2 201.94 209.09 15.97 o 21 1 2 4667.18 4788.16 57.78 o 23 1 2 2925.80 2958.62 60.21 o 25 1 2 792.20 744.90 36.82 o 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