#------------------------------------------------------------------------------ #$Date: 2023-03-16 05:10:54 +0200 (Thu, 16 Mar 2023) $ #$Revision: 281907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022700.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_2022700 _cell_angle_alpha 90.000 _cell_angle_beta 108.570 _cell_angle_gamma 90.000 _cell_length_a 19.2935 _cell_length_b 9.4173 _cell_length_c 13.7430 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.8045 _cod_data_source_file ep30311HClsup2.hkl _cod_data_source_block 1HCl _shelx_title ' berry951_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 673.98 _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 0 350.04 303.01 21.38 o 4 0 0 2684.39 2386.01 37.05 o 6 0 0 1649.07 1511.17 36.31 o 8 0 0 41605.25 44968.85 322.44 o 10 0 0 751.52 667.58 44.07 o 12 0 0 574.80 422.13 38.50 o 14 0 0 5432.10 5570.79 142.11 o 16 0 0 1127.62 1111.03 49.01 o 18 0 0 1243.63 1097.34 63.63 o 20 0 0 2063.45 2005.96 77.56 o 22 0 0 407.18 365.95 42.99 o 1 1 0 1480.69 1585.02 15.06 o 3 1 0 3030.72 2952.03 20.24 o 5 1 0 2804.18 2812.54 33.19 o 7 1 0 263.75 220.39 15.28 o 9 1 0 3.02 21.45 13.80 o 11 1 0 4533.66 4571.36 61.51 o 13 1 0 1271.20 1128.60 38.83 o 15 1 0 4414.04 4101.49 59.60 o 17 1 0 319.67 251.29 24.80 o 19 1 0 847.03 839.53 43.34 o 21 1 0 208.97 231.14 31.43 o 0 2 0 4979.27 5640.27 53.65 o 2 2 0 5340.73 5663.66 38.61 o 4 2 0 5625.33 5591.18 39.98 o 6 2 0 15558.75 17878.28 109.78 o 8 2 0 2.54 -10.88 10.88 o 10 2 0 2701.92 3109.11 49.27 o 12 2 0 791.34 789.25 33.67 o 14 2 0 758.57 732.23 30.12 o 16 2 0 283.29 251.09 26.18 o 18 2 0 1582.71 1538.24 42.90 o 20 2 0 1298.99 1376.52 52.93 o 22 2 0 73.86 24.14 30.30 o 1 3 0 37485.16 39094.00 166.26 o 3 3 0 1111.00 1220.15 24.18 o 5 3 0 5519.85 5983.81 62.55 o 7 3 0 11.54 22.09 13.22 o 9 3 0 10756.11 11231.59 90.88 o 11 3 0 1965.37 1921.33 46.17 o 13 3 0 3788.55 3514.82 58.84 o 15 3 0 218.91 255.72 22.38 o 17 3 0 157.49 166.26 20.67 o 19 3 0 399.94 425.36 27.29 o 21 3 0 78.06 57.43 26.33 o 0 4 0 8433.82 8661.64 73.87 o 2 4 0 640.98 836.29 21.43 o 4 4 0 820.61 553.15 21.83 o 6 4 0 12.64 2.76 13.39 o 8 4 0 708.72 580.96 25.60 o 10 4 0 3.50 11.02 14.93 o 12 4 0 2090.04 1920.34 63.68 o 14 4 0 264.41 176.97 22.15 o 16 4 0 496.56 467.56 27.04 o 18 4 0 1650.15 1537.38 42.91 o 20 4 0 554.56 633.82 45.60 o 1 5 0 127.46 153.04 14.32 o 3 5 0 17699.79 18707.96 115.82 o 5 5 0 1409.99 1517.77 36.53 o 7 5 0 261.09 298.48 20.15 o 9 5 0 439.85 488.15 27.84 o 11 5 0 1439.97 1323.51 35.72 o 13 5 0 6.82 26.77 16.28 o 15 5 0 268.21 259.46 23.05 o 17 5 0 1562.87 1467.79 38.62 o 19 5 0 425.92 401.44 25.03 o 0 6 0 3654.32 4071.74 74.98 o 2 6 0 1011.01 992.36 33.79 o 4 6 0 959.53 1018.92 34.92 o 6 6 0 15.14 38.20 17.83 o 8 6 0 1283.23 1206.50 44.48 o 10 6 0 6.56 17.68 16.89 o 12 6 0 1620.26 1522.34 61.83 o 14 6 0 308.62 306.56 27.75 o 16 6 0 103.50 126.46 19.11 o 18 6 0 47.71 36.82 19.05 o 1 7 0 2043.41 1808.51 71.44 o 3 7 0 12683.89 12160.63 138.12 o 5 7 0 2879.32 2553.43 54.92 o 7 7 0 1310.57 1264.80 39.61 o 9 7 0 31.50 40.74 18.61 o 11 7 0 859.42 807.76 35.75 o 13 7 0 18.09 49.07 17.27 o 15 7 0 1076.48 1120.22 37.17 o 17 7 0 2.28 15.70 13.40 o 0 8 0 4328.47 3831.83 92.31 o 2 8 0 710.61 784.26 35.37 o 4 8 0 363.34 377.99 27.75 o 6 8 0 2208.68 2083.63 49.02 o 8 8 0 4456.52 4079.99 64.44 o 10 8 0 25.68 41.21 19.27 o 12 8 0 1467.05 1620.85 44.87 o 14 8 0 4.81 0.77 16.68 o 16 8 0 1213.39 1145.86 46.45 o 1 9 0 124.43 206.40 25.34 o 3 9 0 39.14 93.95 21.57 o 5 9 0 416.61 437.89 30.36 o 7 9 0 17.97 28.78 23.66 o 9 9 0 42.24 59.12 29.16 o 11 9 0 82.21 111.99 23.24 o 13 9 0 55.29 82.97 19.05 o 0 10 0 1095.26 1115.52 103.85 o 2 10 0 73.29 56.59 20.97 o 4 10 0 665.47 884.26 42.23 o 6 10 0 0.40 35.10 35.00 o 8 10 0 518.84 590.19 84.17 o 10 10 0 40.37 26.78 38.00 o 1 11 0 737.10 775.85 59.57 o 3 11 0 535.85 627.69 32.83 o 5 11 0 234.85 318.68 31.98 o 7 11 0 38.57 11.19 32.49 o -21 1 1 783.03 785.32 41.65 o -19 1 1 45.96 19.84 21.89 o -17 1 1 4618.68 4450.00 70.79 o -15 1 1 4095.49 3927.76 57.51 o -13 1 1 5472.94 5068.66 77.36 o -11 1 1 54.99 97.18 19.54 o -9 1 1 2996.83 2949.65 55.74 o -7 1 1 2381.38 2973.62 36.34 o -5 1 1 19394.16 20100.25 113.96 o -3 1 1 14311.54 15451.64 84.55 o -1 1 1 6236.83 6459.77 35.75 o 1 1 1 402.08 372.63 8.80 o 3 1 1 24123.79 25736.85 157.59 o 5 1 1 1661.55 1886.41 24.09 o 7 1 1 4886.13 4615.70 49.11 o 9 1 1 1645.04 1751.74 36.00 o 11 1 1 5440.24 5338.24 61.64 o 13 1 1 122.70 109.84 20.90 o 15 1 1 2013.72 1881.06 59.36 o 17 1 1 411.08 405.63 28.97 o 19 1 1 6.15 27.64 19.97 o 21 1 1 33.66 20.12 21.89 o -22 2 1 20.47 -25.33 35.47 o -20 2 1 1804.81 1839.48 56.21 o -18 2 1 496.84 467.12 27.15 o -16 2 1 77.95 64.51 17.69 o -14 2 1 173.69 199.82 29.13 o -12 2 1 5029.23 4476.79 62.41 o -10 2 1 643.47 1072.21 35.03 o -8 2 1 24.13 13.97 11.94 o -6 2 1 1125.93 910.68 27.42 o -4 2 1 15963.73 16926.90 87.66 o -2 2 1 2752.53 3103.27 30.70 o 0 2 1 12248.96 13733.72 70.81 o 2 2 1 2954.00 3060.45 27.75 o 4 2 1 1739.12 1759.54 30.58 o 6 2 1 50150.77 54755.92 269.44 o 8 2 1 1662.52 1550.14 34.67 o 10 2 1 267.52 390.57 20.89 o 12 2 1 573.10 486.59 27.66 o 14 2 1 4791.00 4501.51 62.50 o 16 2 1 999.92 849.08 37.83 o 18 2 1 544.93 533.95 26.02 o 20 2 1 2334.33 2517.73 55.45 o -21 3 1 436.88 568.73 54.03 o -19 3 1 12.43 0.53 16.09 o -17 3 1 1302.32 1213.51 35.70 o -15 3 1 448.62 468.05 26.13 o -13 3 1 3.88 18.97 20.14 o -11 3 1 1075.80 1369.12 37.06 o -9 3 1 2253.14 2312.22 39.49 o -7 3 1 63.36 125.00 14.75 o -5 3 1 227.47 257.77 13.39 o -3 3 1 3052.87 3452.37 35.17 o -1 3 1 242.21 221.51 11.26 o 1 3 1 564.03 618.13 16.29 o 3 3 1 16862.01 18698.94 102.43 o 5 3 1 1022.29 1033.74 29.36 o 7 3 1 1687.90 1703.90 35.98 o 9 3 1 2597.01 2831.70 45.93 o 11 3 1 2671.57 2624.85 48.11 o 13 3 1 40.99 32.30 14.82 o 15 3 1 115.13 144.62 19.26 o 17 3 1 367.53 416.89 25.10 o 19 3 1 156.94 172.96 20.36 o 21 3 1 369.85 386.45 34.04 o -20 4 1 48.79 85.46 29.45 o -18 4 1 77.20 89.98 20.14 o -16 4 1 282.29 271.08 23.52 o -14 4 1 3.22 16.30 16.15 o -12 4 1 1234.97 1247.73 50.36 o -10 4 1 685.93 657.40 29.22 o -8 4 1 182.65 176.91 19.07 o -6 4 1 90.09 61.78 13.66 o -4 4 1 1524.13 1653.57 27.66 o -2 4 1 213.19 336.14 15.08 o 0 4 1 6846.33 7388.26 47.57 o 2 4 1 84.85 196.23 13.30 o 4 4 1 506.78 698.23 26.08 o 6 4 1 1947.74 2085.07 37.49 o 8 4 1 6507.38 6419.55 63.16 o 10 4 1 34.45 35.45 16.84 o 12 4 1 484.09 466.64 23.38 o 14 4 1 6.55 18.82 16.07 o 16 4 1 175.30 167.38 20.66 o 18 4 1 1.35 6.91 16.50 o 20 4 1 7.88 -9.87 27.06 o -19 5 1 46.63 60.77 15.14 o -17 5 1 931.58 1053.48 37.31 o -15 5 1 1241.36 1255.01 39.69 o -13 5 1 115.52 113.73 20.33 o -11 5 1 1483.19 1331.20 45.62 o -9 5 1 400.22 302.80 23.32 o -7 5 1 18.15 20.30 15.41 o -5 5 1 2008.79 1846.41 40.18 o -3 5 1 869.29 994.77 30.68 o -1 5 1 1535.89 1461.71 29.34 o 1 5 1 757.24 1036.02 28.27 o 3 5 1 14339.26 15019.45 101.95 o 5 5 1 3224.28 3495.95 49.66 o 7 5 1 3878.82 3644.68 50.10 o 9 5 1 0.01 -4.64 17.90 o 11 5 1 3559.78 3461.30 54.26 o 13 5 1 289.68 307.67 23.66 o 15 5 1 2200.51 2221.82 54.48 o 17 5 1 303.10 310.10 26.18 o 19 5 1 1901.21 1992.14 47.30 o -18 6 1 989.98 1089.69 75.91 o -16 6 1 922.00 994.66 35.82 o -14 6 1 1112.86 973.68 35.59 o -12 6 1 6154.12 6036.73 73.99 o -10 6 1 5503.60 5046.91 64.51 o -8 6 1 1226.02 1239.29 45.72 o -6 6 1 5978.87 5901.32 69.38 o -4 6 1 1155.16 1198.13 36.98 o -2 6 1 751.86 766.58 32.22 o 0 6 1 959.01 918.02 31.96 o 2 6 1 9.62 58.95 17.51 o 4 6 1 2487.02 2352.09 46.98 o 6 6 1 1088.34 1142.87 40.44 o 8 6 1 2675.66 2587.61 55.61 o 10 6 1 355.92 405.72 25.32 o 12 6 1 924.93 978.99 44.76 o 14 6 1 2688.08 2594.78 47.56 o 16 6 1 39.54 88.03 18.59 o 18 6 1 300.13 314.42 31.33 o -17 7 1 14.80 35.82 15.48 o -15 7 1 551.88 642.64 31.08 o -13 7 1 309.72 289.53 23.52 o -11 7 1 150.64 134.53 20.80 o -9 7 1 558.99 561.84 29.64 o -7 7 1 1422.60 1407.08 39.78 o -5 7 1 42.73 26.27 19.95 o -3 7 1 780.77 726.60 42.50 o -1 7 1 546.60 474.39 38.07 o 1 7 1 78.75 103.60 26.54 o 3 7 1 4297.52 4253.81 85.13 o 5 7 1 778.67 797.73 33.39 o 7 7 1 524.43 547.78 28.17 o 9 7 1 835.22 923.00 35.90 o 11 7 1 392.95 365.32 25.10 o 13 7 1 36.40 36.39 18.15 o 15 7 1 24.51 41.94 17.88 o 17 7 1 0.03 -5.02 14.36 o -16 8 1 1943.64 2022.19 37.00 o -14 8 1 24.36 13.31 17.55 o -12 8 1 971.68 1126.53 44.78 o -10 8 1 192.98 198.23 23.94 o -8 8 1 31.04 44.48 19.41 o -6 8 1 836.76 838.38 35.12 o -4 8 1 89.12 81.54 19.40 o -2 8 1 529.98 514.79 29.19 o 0 8 1 287.16 271.32 26.17 o 2 8 1 2004.19 1941.41 47.42 o 4 8 1 16.86 18.23 19.69 o 6 8 1 4038.05 3617.14 62.05 o 8 8 1 1654.93 1591.90 49.84 o 10 8 1 268.94 247.83 26.40 o 12 8 1 112.86 115.99 21.48 o 14 8 1 1140.18 1156.13 38.23 o 16 8 1 415.84 530.63 114.01 o -13 9 1 147.02 141.11 20.85 o -11 9 1 52.11 63.11 28.21 o -9 9 1 2200.29 2056.18 55.37 o -7 9 1 851.36 797.66 44.59 o -5 9 1 6106.04 5512.08 71.15 o -3 9 1 1369.53 1272.50 40.49 o -1 9 1 1196.58 1129.54 43.69 o 1 9 1 209.98 196.61 23.85 o 3 9 1 9572.21 8955.19 89.89 o 5 9 1 160.47 154.80 39.32 o 7 9 1 344.00 420.61 34.84 o 9 9 1 3.22 -16.14 23.06 o 11 9 1 718.05 738.71 56.31 o 13 9 1 34.35 60.51 27.40 o -12 10 1 711.70 815.78 65.87 o -10 10 1 19.72 14.83 21.75 o -8 10 1 126.86 107.46 27.06 o -6 10 1 1.40 -19.47 20.11 o -4 10 1 44.92 92.62 23.09 o -2 10 1 8.04 21.86 20.21 o 0 10 1 54.97 70.30 19.95 o 2 10 1 5.08 -3.41 19.21 o 4 10 1 613.80 597.79 78.02 o 6 10 1 589.29 653.48 40.39 o 8 10 1 26.23 12.34 40.16 o 10 10 1 38.28 69.07 32.78 o -7 11 1 181.83 219.76 29.36 o -5 11 1 0.74 3.42 24.07 o -3 11 1 75.14 94.30 22.25 o -1 11 1 109.45 91.11 35.85 o 1 11 1 199.06 154.28 27.20 o 3 11 1 32.57 18.37 55.74 o 5 11 1 0.18 10.32 22.48 o 7 11 1 546.25 435.76 55.74 o -22 0 2 872.44 856.31 91.20 o -20 0 2 154.91 158.24 50.67 o -18 0 2 3338.00 3663.63 110.16 o -16 0 2 4304.68 4059.67 71.13 o -14 0 2 3871.37 3488.36 92.10 o -12 0 2 13441.10 13856.51 200.46 o -10 0 2 115.40 55.35 24.28 o -8 0 2 2307.22 2792.20 115.55 o -6 0 2 10401.38 11342.67 105.40 o -4 0 2 28934.86 32591.08 267.89 o -2 0 2 1193.31 1527.87 28.65 o 0 0 2 157.99 -19.59 19.59 o 2 0 2 2649.69 3113.21 35.11 o 4 0 2 11486.33 13206.02 105.83 o 6 0 2 10272.72 10511.16 98.52 o 8 0 2 234.43 350.48 33.80 o 10 0 2 293.00 156.72 23.67 o 12 0 2 3952.72 3969.93 91.80 o 14 0 2 2933.41 2654.52 70.40 o 16 0 2 7328.23 6714.77 108.47 o 18 0 2 1926.91 2010.14 59.24 o 20 0 2 29.77 23.66 26.00 o -21 1 2 541.12 673.34 40.08 o -19 1 2 649.09 637.33 40.22 o -17 1 2 2977.39 2918.65 53.25 o -15 1 2 45.15 39.32 19.64 o -13 1 2 909.00 841.87 45.21 o -11 1 2 1001.60 1184.21 39.04 o -9 1 2 5933.44 6199.74 63.64 o -7 1 2 310.24 252.65 13.63 o -5 1 2 325.09 348.75 16.44 o -3 1 2 9216.81 9531.36 58.69 o -1 1 2 51.59 105.06 5.58 o 1 1 2 1107.77 985.20 15.50 o 3 1 2 11224.39 11659.15 65.65 o 5 1 2 368.87 436.23 16.86 o 7 1 2 2045.27 1864.11 34.93 o 9 1 2 1973.67 1827.06 42.42 o 11 1 2 1846.00 1905.48 43.72 o 13 1 2 129.43 126.27 19.09 o 15 1 2 505.32 476.55 26.66 o 17 1 2 1920.06 1939.99 50.79 o 19 1 2 100.33 101.23 18.22 o 21 1 2 332.76 336.85 28.44 o -22 2 2 63.80 10.13 40.54 o -20 2 2 0.90 -5.91 24.30 o -18 2 2 31.19 33.92 15.80 o -16 2 2 362.34 423.71 23.51 o -14 2 2 271.39 192.02 41.50 o -12 2 2 886.27 885.40 37.74 o -10 2 2 1741.05 2029.88 41.70 o -8 2 2 2689.69 2875.58 41.70 o -6 2 2 1981.81 2224.33 27.50 o -4 2 2 923.08 951.94 21.48 o -2 2 2 835.40 844.18 18.33 o 0 2 2 10.27 11.84 7.31 o 2 2 2 671.64 701.49 17.42 o 4 2 2 809.69 920.73 25.21 o 6 2 2 736.94 891.67 29.56 o 8 2 2 1516.38 1625.64 38.03 o 10 2 2 1541.27 1627.50 39.89 o 12 2 2 696.22 769.59 41.32 o 14 2 2 91.38 97.94 18.68 o 16 2 2 387.40 385.75 26.44 o 18 2 2 50.53 56.87 18.65 o 20 2 2 2.35 -0.11 21.76 o -21 3 2 887.99 892.71 46.82 o -19 3 2 135.46 124.22 25.73 o -17 3 2 4593.43 4792.10 62.40 o -15 3 2 1519.46 1476.85 39.16 o -13 3 2 1697.10 1589.76 53.05 o -11 3 2 184.59 142.27 19.05 o -9 3 2 16339.73 17403.32 128.33 o -7 3 2 2857.00 2756.88 37.06 o -5 3 2 504.02 360.65 14.89 o -3 3 2 98.56 85.62 10.10 o -1 3 2 12166.16 12727.34 68.77 o 1 3 2 4002.91 4331.45 35.45 o 3 3 2 1415.94 1453.23 29.71 o 5 3 2 57.60 121.37 15.36 o 7 3 2 5973.18 5779.04 62.72 o 9 3 2 8226.85 8195.04 76.71 o 11 3 2 394.25 392.54 28.20 o 13 3 2 593.86 501.50 26.58 o 15 3 2 3159.45 2964.43 53.59 o 17 3 2 2603.48 2635.89 48.20 o 19 3 2 50.67 90.98 16.94 o -22 4 2 1067.97 1104.59 106.41 o -20 4 2 327.01 377.87 36.67 o -18 4 2 351.35 464.80 31.58 o -16 4 2 2004.77 1981.41 45.27 o -14 4 2 7298.94 6575.91 75.46 o -12 4 2 55.81 84.95 22.51 o -10 4 2 2278.16 2143.79 45.31 o -8 4 2 14516.75 15495.99 126.56 o -6 4 2 7104.70 7204.56 70.82 o -4 4 2 11.25 -4.00 10.52 o -2 4 2 420.54 242.97 14.58 o 0 4 2 299.63 291.50 14.33 o 2 4 2 836.62 585.25 20.71 o 4 4 2 1731.67 1996.13 37.07 o 6 4 2 6919.35 6807.50 66.47 o 8 4 2 4276.76 4819.39 56.80 o 10 4 2 2735.71 2465.87 52.14 o 12 4 2 612.79 596.15 27.13 o 14 4 2 6750.12 6279.98 73.40 o 16 4 2 217.48 192.94 20.72 o 18 4 2 465.99 565.19 34.15 o 20 4 2 9.14 -35.47 35.47 o -21 5 2 6.02 2.28 23.04 o -19 5 2 0.85 32.68 26.63 o -17 5 2 344.41 438.65 25.36 o -15 5 2 34.72 66.59 19.02 o -13 5 2 4085.14 3659.51 58.85 o -11 5 2 174.85 171.38 22.30 o -9 5 2 3913.55 3669.26 59.75 o -7 5 2 96.75 123.68 17.80 o -5 5 2 2396.52 2617.24 44.76 o -3 5 2 1189.50 1255.22 36.45 o -1 5 2 5809.62 6338.30 59.48 o 1 5 2 3893.53 4308.18 54.86 o 3 5 2 1406.01 1483.22 40.42 o 5 5 2 2794.54 2954.19 45.32 o 7 5 2 176.62 181.07 18.64 o 9 5 2 2142.06 1968.49 75.67 o 11 5 2 54.09 42.42 16.95 o 13 5 2 4096.33 3695.62 55.22 o 15 5 2 18.39 38.89 16.70 o 17 5 2 164.61 214.59 19.98 o 19 5 2 11.75 27.19 23.04 o -20 6 2 343.04 363.45 31.91 o -18 6 2 123.00 102.53 20.11 o -16 6 2 119.07 170.47 23.70 o -14 6 2 508.65 468.38 28.50 o -12 6 2 18.97 25.23 18.11 o -10 6 2 1109.47 1004.39 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