#------------------------------------------------------------------------------ #$Date: 2023-12-01 04:58:34 +0200 (Fri, 01 Dec 2023) $ #$Revision: 287917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312363.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_2312363 _cell_angle_alpha 90.000 _cell_angle_beta 95.824 _cell_angle_gamma 90.000 _cell_length_a 15.0191 _cell_length_b 8.3040 _cell_length_c 23.9862 _exptl_crystal_F_000 1339.20 _reflns_d_resolution_high 0.7493 _cod_data_source_file dg30481sup2.hkl _cod_data_source_block 1 _shelx_title ' 15-AN_1aabs in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.48 _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 4 0 0 27584.39 28812.50 107.82 o 6 0 0 2679.79 2953.56 52.30 o 8 0 0 13641.91 12061.34 83.99 o 10 0 0 15153.03 15631.95 102.35 o 12 0 0 174.13 207.27 21.04 o 14 0 0 1770.50 1907.03 86.41 o 16 0 0 2178.57 2402.62 106.61 o 18 0 0 1383.85 1410.09 164.39 o 3 1 0 5112.35 5677.47 34.91 o 5 1 0 34549.67 34670.89 172.44 o 7 1 0 6410.68 6528.92 49.89 o 9 1 0 39.24 41.64 6.24 o 11 1 0 1890.97 1947.54 31.76 o 13 1 0 57.48 60.32 14.68 o 15 1 0 108.99 152.08 25.60 o 17 1 0 284.18 318.92 24.80 o 19 1 0 14.58 21.42 18.98 o 0 2 0 79839.23 85776.01 172.85 o 2 2 0 19685.98 20020.88 72.70 o 4 2 0 10376.82 10441.12 57.59 o 6 2 0 3127.47 3092.69 32.36 o 8 2 0 5676.70 5125.46 51.90 o 10 2 0 1559.53 1634.58 28.90 o 12 2 0 3109.65 3077.47 49.38 o 14 2 0 1218.83 1238.92 35.06 o 16 2 0 385.44 361.50 29.23 o 18 2 0 254.11 247.93 28.35 o 1 3 0 16464.19 16835.74 63.05 o 3 3 0 4373.93 4795.65 29.28 o 5 3 0 86.07 25.91 6.39 o 7 3 0 3913.73 3864.92 36.18 o 9 3 0 3749.74 3893.32 51.14 o 11 3 0 190.86 220.77 21.90 o 13 3 0 554.50 540.17 24.84 o 15 3 0 48.81 58.45 13.09 o 17 3 0 361.86 346.99 29.53 o 0 4 0 1118.96 1113.68 23.68 o 2 4 0 2271.12 2516.82 24.52 o 4 4 0 14785.14 14316.21 65.46 o 6 4 0 8286.83 8061.09 53.00 o 8 4 0 1643.57 1600.50 25.03 o 10 4 0 135.74 159.71 23.37 o 12 4 0 3491.02 3470.54 52.49 o 14 4 0 994.89 994.90 31.75 o 16 4 0 22.32 29.58 14.44 o 1 5 0 171.30 220.58 8.40 o 3 5 0 593.50 681.64 15.30 o 5 5 0 13226.36 12421.37 62.11 o 7 5 0 63.44 82.91 10.93 o 9 5 0 2038.35 1962.17 34.83 o 11 5 0 1132.89 1096.06 31.32 o 13 5 0 1945.78 1935.46 43.44 o 15 5 0 65.06 63.87 14.90 o 17 5 0 8.90 9.73 16.53 o 0 6 0 8175.39 7986.74 77.87 o 2 6 0 109.07 144.43 10.11 o 4 6 0 650.04 588.60 21.76 o 6 6 0 467.97 517.31 22.79 o 8 6 0 3.19 4.50 9.91 o 10 6 0 668.91 690.93 26.37 o 12 6 0 40.38 25.05 13.23 o 14 6 0 152.76 176.41 18.40 o 16 6 0 68.78 128.16 21.29 o 1 7 0 963.11 1017.37 25.48 o 3 7 0 2830.21 2732.13 47.09 o 5 7 0 2130.34 1984.13 49.16 o 7 7 0 698.15 695.87 28.97 o 9 7 0 1321.83 1374.35 41.39 o 11 7 0 16.39 9.85 13.56 o 13 7 0 835.18 886.03 33.67 o 15 7 0 14.29 27.30 29.51 o 0 8 0 20.36 54.11 30.34 o 2 8 0 34.56 18.59 14.44 o 4 8 0 0.43 -7.98 12.70 o 6 8 0 195.07 162.58 18.19 o 8 8 0 50.03 42.91 15.47 o 10 8 0 220.34 207.32 26.27 o 12 8 0 22.67 35.06 19.22 o 1 9 0 995.60 1108.52 54.65 o 3 9 0 96.33 125.70 25.21 o 5 9 0 600.56 587.92 35.27 o 7 9 0 258.30 237.96 34.82 o 9 9 0 488.72 527.16 33.43 o 0 10 0 265.28 329.23 52.31 o 2 10 0 0.53 22.39 24.30 o 4 10 0 17.67 37.16 18.35 o 6 10 0 9.70 18.34 19.10 o 8 10 0 75.55 26.67 30.40 o -19 1 1 346.40 317.36 29.86 o -17 1 1 393.31 427.32 26.33 o -15 1 1 752.12 760.45 36.62 o -13 1 1 653.29 624.66 23.96 o -11 1 1 6408.37 6825.80 62.18 o -9 1 1 11125.09 10774.19 80.50 o -7 1 1 837.62 837.28 14.32 o -5 1 1 30095.23 29707.21 178.05 o -3 1 1 4144.01 3985.98 28.28 o 1 1 1 147.40 198.88 11.08 o 3 1 1 13750.23 14511.91 54.15 o 5 1 1 11162.07 11712.86 53.14 o 7 1 1 12224.69 12884.85 96.94 o 9 1 1 13127.46 13305.68 118.71 o 11 1 1 1482.15 1536.30 30.51 o 13 1 1 1592.77 1525.04 35.65 o 15 1 1 1248.76 1373.54 62.22 o 17 1 1 1408.36 1440.98 61.86 o 19 1 1 57.11 48.55 24.79 o -18 2 1 411.32 415.55 43.96 o -16 2 1 7.33 -7.47 22.11 o -14 2 1 4.29 -2.58 10.78 o -12 2 1 373.22 439.31 20.98 o -10 2 1 757.48 731.54 19.95 o -8 2 1 5536.40 5345.47 61.43 o -6 2 1 3043.07 2927.29 35.08 o -4 2 1 1205.75 1219.37 16.05 o -2 2 1 172099.84 177256.95 521.91 o 0 2 1 5619.14 6432.41 34.71 o 2 2 1 134.27 158.10 6.34 o 4 2 1 6484.54 6152.53 47.56 o 6 2 1 3780.54 3691.16 39.65 o 8 2 1 2903.64 2908.97 39.43 o 10 2 1 1486.43 1295.27 26.14 o 12 2 1 22.59 50.75 10.12 o 14 2 1 448.59 478.69 23.46 o 16 2 1 1390.05 1415.64 47.71 o 18 2 1 48.50 41.81 19.17 o -17 3 1 25.72 46.84 19.24 o -15 3 1 914.36 877.50 29.82 o -13 3 1 5135.88 5205.21 62.95 o -11 3 1 857.09 817.47 24.94 o -9 3 1 1861.62 1831.28 32.16 o -7 3 1 12573.19 12045.39 89.81 o -5 3 1 2966.48 3006.46 25.07 o -3 3 1 2887.59 2791.20 22.95 o -1 3 1 1171.94 1306.69 16.53 o 1 3 1 6279.35 6042.04 35.14 o 3 3 1 37397.75 34643.73 115.60 o 5 3 1 7173.81 6840.50 45.81 o 7 3 1 3524.42 3400.38 43.73 o 9 3 1 7.12 35.25 10.76 o 11 3 1 6729.05 6824.77 73.72 o 13 3 1 1425.06 1393.09 37.25 o 15 3 1 64.82 39.55 13.20 o 17 3 1 243.56 207.60 21.15 o -16 4 1 44.43 24.92 13.39 o -14 4 1 877.91 811.02 29.29 o -12 4 1 579.58 585.52 23.38 o -10 4 1 3841.31 3809.50 50.71 o -8 4 1 139.32 152.93 10.98 o -6 4 1 16401.22 16023.70 65.03 o -4 4 1 4529.44 4262.65 32.84 o -2 4 1 17463.42 18434.18 103.05 o 0 4 1 1098.04 1127.97 14.66 o 2 4 1 1563.92 1553.79 19.19 o 4 4 1 24825.19 25564.27 112.74 o 6 4 1 1923.79 2033.74 40.07 o 8 4 1 8464.87 8763.85 70.06 o 10 4 1 935.90 928.61 29.30 o 12 4 1 1152.24 1170.90 35.12 o 14 4 1 2.85 8.07 13.26 o 16 4 1 214.05 197.93 21.96 o -17 5 1 16.85 35.05 21.28 o -15 5 1 321.88 355.68 23.05 o -13 5 1 228.91 228.62 18.81 o -11 5 1 2381.42 2496.32 45.32 o -9 5 1 148.17 161.09 14.59 o -7 5 1 3032.53 3051.82 39.71 o -5 5 1 1777.46 1824.68 26.30 o -3 5 1 964.77 875.18 18.77 o -1 5 1 11020.17 11265.58 52.57 o 1 5 1 446.23 356.92 11.54 o 3 5 1 22622.86 22226.17 81.35 o 5 5 1 46.65 47.85 7.64 o 7 5 1 796.74 801.72 23.75 o 9 5 1 468.15 467.09 18.98 o 11 5 1 718.06 700.21 25.99 o 13 5 1 1623.85 1621.29 40.17 o 15 5 1 7.89 0.41 14.39 o 17 5 1 49.25 48.49 18.43 o -16 6 1 0.22 9.57 18.77 o -14 6 1 1000.77 1019.87 35.19 o -12 6 1 591.10 555.90 25.87 o -10 6 1 1190.09 1154.01 34.29 o -8 6 1 2.25 23.68 13.03 o -6 6 1 2344.61 2384.40 45.72 o -4 6 1 2937.84 2828.53 43.54 o -2 6 1 1571.67 1569.23 25.56 o 0 6 1 232.09 180.87 10.47 o 2 6 1 1046.82 956.69 22.67 o 4 6 1 7838.20 7943.49 86.71 o 6 6 1 52.42 57.92 11.24 o 8 6 1 424.69 422.31 18.22 o 10 6 1 772.02 712.84 24.64 o 12 6 1 1212.53 1238.70 36.02 o 14 6 1 3.62 -1.02 14.05 o 16 6 1 88.83 71.50 17.60 o -15 7 1 0.34 -25.87 32.65 o -13 7 1 35.45 35.71 15.02 o -11 7 1 230.54 249.92 21.77 o -9 7 1 31.90 9.70 12.50 o -7 7 1 229.90 242.65 19.82 o -5 7 1 162.08 157.44 16.76 o -3 7 1 107.28 107.81 11.68 o -1 7 1 2169.22 2175.92 41.19 o 1 7 1 57.28 92.96 13.68 o 3 7 1 164.43 195.12 20.34 o 5 7 1 1117.42 1048.06 37.23 o 7 7 1 29.32 33.26 13.84 o 9 7 1 232.24 230.42 18.97 o 11 7 1 346.39 390.62 23.06 o 13 7 1 19.16 37.61 15.40 o 15 7 1 66.00 41.70 36.65 o -12 8 1 23.39 52.89 36.04 o -10 8 1 726.65 751.94 45.49 o -8 8 1 218.95 254.44 21.93 o -6 8 1 462.69 448.23 24.81 o -4 8 1 687.02 630.86 41.44 o -2 8 1 4245.30 4415.22 74.29 o 0 8 1 2367.81 2542.10 57.01 o 2 8 1 1859.42 1800.53 75.10 o 4 8 1 806.94 727.20 28.91 o 6 8 1 631.73 646.71 28.78 o 8 8 1 400.82 504.81 49.08 o 10 8 1 5.75 -2.93 15.50 o 12 8 1 407.68 405.97 33.53 o -11 9 1 1.21 7.10 26.98 o -9 9 1 6.92 16.28 19.94 o -7 9 1 132.17 173.16 36.50 o -5 9 1 232.00 203.21 25.72 o -3 9 1 85.58 83.38 19.21 o -1 9 1 28.62 23.88 20.75 o 1 9 1 139.54 174.43 28.50 o 3 9 1 0.99 13.92 14.35 o 5 9 1 47.11 95.56 17.49 o 7 9 1 2.26 -13.36 13.36 o 9 9 1 0.81 31.63 16.42 o -6 10 1 471.48 509.96 35.11 o -4 10 1 7.59 52.40 25.53 o -2 10 1 132.35 130.82 25.31 o 0 10 1 188.80 199.85 31.40 o 2 10 1 45.54 53.41 21.99 o 4 10 1 392.11 397.61 35.70 o 6 10 1 147.46 85.96 23.13 o 8 10 1 448.69 307.01 50.13 o -18 0 2 78.40 78.40 29.51 o -16 0 2 350.99 334.27 37.03 o -14 0 2 998.98 937.34 71.06 o -12 0 2 5898.77 5857.80 69.66 o -10 0 2 5098.48 5185.61 113.99 o -8 0 2 2379.58 2255.07 34.57 o -6 0 2 5152.74 5699.97 102.54 o -4 0 2 181882.33 186411.59 822.41 o 4 0 2 18239.36 18726.13 300.23 o 6 0 2 31231.07 32016.26 148.57 o 8 0 2 6537.44 5945.87 76.45 o 10 0 2 1059.96 1051.40 27.93 o 12 0 2 2225.63 2232.69 76.06 o 14 0 2 4438.06 4675.34 90.74 o 16 0 2 1688.45 1677.68 90.66 o 18 0 2 230.47 222.81 44.23 o -19 1 2 62.14 34.17 43.26 o -17 1 2 24.84 4.13 14.09 o -15 1 2 5.57 24.21 13.43 o -13 1 2 25.43 32.41 9.09 o -11 1 2 260.56 251.24 13.36 o -9 1 2 6318.58 6237.51 62.05 o -7 1 2 215.76 139.89 11.28 o -5 1 2 15555.27 16002.40 61.71 o -3 1 2 1450.71 1331.98 17.48 o -1 1 2 4766.91 5307.72 50.72 o 1 1 2 10763.92 10933.22 77.52 o 3 1 2 13607.12 14778.62 77.10 o 5 1 2 1.64 13.45 5.64 o 7 1 2 444.02 430.37 10.64 o 9 1 2 2172.91 2162.45 33.22 o 11 1 2 12.40 8.66 8.38 o 13 1 2 1.34 9.99 10.59 o 15 1 2 598.64 611.78 46.48 o 17 1 2 1.55 15.02 21.19 o 19 1 2 3.29 -21.62 38.08 o -18 2 2 24.98 43.86 24.14 o -16 2 2 424.80 408.47 29.59 o -14 2 2 3368.80 3545.73 52.29 o -12 2 2 2106.37 1934.44 36.28 o -10 2 2 4698.52 4910.36 51.05 o -8 2 2 6541.67 6564.31 59.20 o -6 2 2 9227.95 9328.99 56.26 o -4 2 2 1541.89 1353.22 15.82 o -2 2 2 2602.39 2641.26 20.78 o 0 2 2 22437.99 23787.86 59.96 o 2 2 2 60373.69 62870.52 274.18 o 4 2 2 834.50 652.78 24.76 o 6 2 2 18685.55 18281.83 87.68 o 8 2 2 840.07 850.86 25.49 o 10 2 2 2673.51 2611.46 36.74 o 12 2 2 1043.57 973.92 25.64 o 14 2 2 898.46 897.03 36.01 o 16 2 2 767.63 753.54 47.09 o 18 2 2 101.45 112.19 23.27 o -17 3 2 3.15 0.96 17.98 o -15 3 2 403.82 391.57 21.13 o -13 3 2 42.37 45.15 11.96 o -11 3 2 2181.94 2261.50 45.84 o -9 3 2 921.68 1053.34 24.99 o -7 3 2 9684.61 9687.45 57.82 o -5 3 2 534.49 428.32 10.38 o -3 3 2 8511.98 8412.23 40.23 o -1 3 2 7187.13 7463.59 39.66 o 1 3 2 72.19 54.12 4.53 o 3 3 2 3986.37 3743.43 26.32 o 5 3 2 5118.63 4846.39 37.94 o 7 3 2 8672.59 8669.32 69.17 o 9 3 2 255.49 280.62 16.41 o 11 3 2 297.07 292.95 18.75 o 13 3 2 91.96 86.83 16.48 o 15 3 2 1446.68 1453.56 47.85 o 17 3 2 9.20 0.31 14.39 o -16 4 2 395.49 369.67 22.82 o -14 4 2 1138.12 1193.74 34.16 o -12 4 2 1662.59 1605.57 36.40 o -10 4 2 1113.32 1141.34 25.45 o -8 4 2 7224.66 7276.35 56.03 o -6 4 2 3372.88 3303.22 33.56 o -4 4 2 289.52 315.03 10.13 o -2 4 2 1362.10 1212.47 19.29 o 0 4 2 579.97 610.52 11.18 o 2 4 2 31828.21 31209.23 130.21 o 4 4 2 1097.97 1023.23 16.87 o 6 4 2 4417.09 4429.77 77.37 o 8 4 2 8.36 -5.18 11.23 o 10 4 2 3489.12 3424.82 53.78 o 12 4 2 894.57 905.31 31.17 o 14 4 2 6.42 -5.81 13.35 o 16 4 2 36.65 62.51 14.31 o 18 4 2 101.13 115.06 33.46 o -17 5 2 10.47 -1.51 17.84 o -15 5 2 895.78 876.11 32.86 o -13 5 2 186.88 188.56 17.53 o -11 5 2 1307.55 1301.77 33.79 o -9 5 2 13.66 7.54 10.96 o -7 5 2 6905.01 7269.31 49.64 o -5 5 2 227.77 209.16 10.23 o -3 5 2 613.09 622.16 16.18 o -1 5 2 2376.40 2300.34 24.19 o 1 5 2 800.30 670.37 14.95 o 3 5 2 18125.89 17645.14 78.20 o 5 5 2 436.56 325.83 17.59 o 7 5 2 5280.13 5488.48 64.59 o 9 5 2 3332.66 3295.13 48.95 o 11 5 2 1895.14 1830.78 44.23 o 13 5 2 28.67 19.37 13.43 o 15 5 2 448.57 425.92 25.38 o 17 5 2 1.44 -26.37 26.37 o -16 6 2 8.75 -21.22 21.22 o -14 6 2 50.22 52.31 16.47 o -12 6 2 311.44 313.25 20.85 o -10 6 2 222.67 189.01 16.57 o -8 6 2 37.71 46.99 11.55 o -6 6 2 3.86 14.38 9.84 o -4 6 2 5.26 3.71 7.19 o -2 6 2 10294.10 10380.94 74.80 o 0 6 2 132.52 115.55 9.19 o 2 6 2 2165.60 2066.89 41.03 o 4 6 2 225.18 235.68 19.96 o 6 6 2 107.82 119.34 13.01 o 8 6 2 592.78 603.58 22.85 o 10 6 2 27.61 32.35 12.00 o 12 6 2 658.96 672.58 27.65 o 14 6 2 13.44 -5.01 13.44 o 16 6 2 73.23 18.41 22.65 o -15 7 2 205.69 171.05 44.52 o -13 7 2 176.88 251.15 40.95 o -11 7 2 746.92 787.24 33.40 o -9 7 2 325.24 339.29 22.95 o -7 7 2 1406.25 1505.13 40.13 o -5 7 2 2902.40 2748.62 49.21 o -3 7 2 2905.31 3076.26 42.16 o -1 7 2 1237.10 1272.32 28.19 o 1 7 2 4016.35 4048.49 61.69 o 3 7 2 221.06 250.30 17.32 o 5 7 2 587.32 577.92 29.38 o 7 7 2 950.90 923.28 33.50 o 9 7 2 441.24 391.42 22.44 o 11 7 2 1855.77 1861.12 40.47 o 13 7 2 15.66 43.05 14.61 o 15 7 2 338.63 295.61 55.14 o -12 8 2 11.82 19.03 19.14 o -10 8 2 76.10 106.69 21.93 o -8 8 2 335.66 323.47 27.85 o -6 8 2 65.57 64.25 15.01 o -4 8 2 115.23 128.07 16.47 o -2 8 2 0.68 20.96 16.57 o 0 8 2 75.15 94.06 20.62 o 2 8 2 55.64 28.94 11.97 o 4 8 2 164.70 127.70 15.90 o 6 8 2 191.06 180.86 18.69 o 8 8 2 1.00 -8.00 15.61 o 10 8 2 3.75 27.19 14.70 o 12 8 2 4.18 6.87 25.70 o -11 9 2 216.22 104.26 38.59 o -9 9 2 95.77 49.50 18.67 o -7 9 2 417.61 465.42 38.91 o -5 9 2 206.35 195.30 23.63 o -3 9 2 1471.42 1530.53 50.15 o -1 9 2 619.31 623.14 94.50 o 1 9 2 738.05 807.62 47.46 o 3 9 2 282.04 286.19 24.68 o 5 9 2 123.36 156.66 18.66 o 7 9 2 748.91 764.64 30.73 o 9 9 2 0.97 -12.63 17.28 o -6 10 2 155.82 164.26 35.78 o -4 10 2 40.62 70.87 38.34 o -2 10 2 205.19 277.33 34.15 o 0 10 2 65.48 79.16 27.10 o 2 10 2 18.64 4.30 20.97 o 4 10 2 31.93 61.66 44.02 o 6 10 2 9.64 -13.83 15.78 o -19 1 3 33.02 56.15 19.47 o -17 1 3 603.89 597.07 30.16 o -15 1 3 568.78 536.18 36.87 o -13 1 3 1505.16 1472.51 32.84 o -11 1 3 6807.29 6751.06 48.95 o -9 1 3 14107.23 13669.44 56.65 o -7 1 3 20930.20 20559.04 73.90 o -5 1 3 662.38 729.45 17.06 o -3 1 3 56305.26 60291.31 157.09 o -1 1 3 5314.07 5567.72 57.04 o 1 1 3 55062.29 58533.51 190.61 o 3 1 3 148.54 128.32 6.20 o 5 1 3 47465.24 49007.34 169.28 o 7 1 3 945.26 879.82 40.58 o 9 1 3 4988.00 4981.82 46.03 o 11 1 3 5420.06 5386.56 53.07 o 13 1 3 5411.69 5588.90 67.81 o 15 1 3 1035.39 1051.08 39.69 o 17 1 3 63.65 92.18 27.95 o 19 1 3 176.68 174.80 36.45 o -18 2 3 1.76 44.34 25.78 o -16 2 3 417.75 421.11 30.88 o -14 2 3 8.80 6.99 15.88 o -12 2 3 23.66 28.51 9.34 o -10 2 3 1501.93 1534.86 26.30 o -8 2 3 42.38 62.82 5.95 o -6 2 3 12.10 51.62 7.65 o -4 2 3 2471.07 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