#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260342 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022303.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_2022303 _cell_angle_alpha 90.000 _cell_angle_beta 116.856 _cell_angle_gamma 90.000 _cell_length_a 30.5027 _cell_length_b 8.8791 _cell_length_c 15.4063 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file op3008Isup3.hkl _cod_data_source_block I _shelx_title ' 2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.62 _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 56741.60 56060.39 391.66 o 6 0 0 65740.53 74861.32 1254.53 o 8 0 0 255653.80 207662.92 6100.34 o 10 0 0 7504.04 9956.73 156.19 o 12 0 0 55089.15 54636.98 444.52 o 14 0 0 3864.70 3832.57 105.18 o 16 0 0 88.27 169.14 37.53 o 18 0 0 31.46 -6.87 36.47 o 20 0 0 264.72 330.35 51.27 o 22 0 0 4367.57 4061.96 136.90 o 24 0 0 401.73 419.67 66.60 o 26 0 0 677.60 772.75 78.76 o 28 0 0 3153.59 3014.36 137.42 o 30 0 0 369.36 246.31 68.18 o 32 0 0 519.22 401.70 74.53 o 1 1 0 3703.87 3422.05 63.08 o 3 1 0 19057.40 23019.76 408.09 o 5 1 0 18700.61 18969.49 298.60 o 7 1 0 68997.92 74139.44 302.33 o 9 1 0 51173.60 52743.77 634.95 o 11 1 0 8653.32 9461.17 167.76 o 13 1 0 5394.40 6478.40 130.91 o 15 1 0 33080.43 33464.41 1152.10 o 17 1 0 2358.25 2556.68 68.19 o 19 1 0 10137.42 10238.26 141.63 o 21 1 0 122.08 132.44 31.57 o 23 1 0 121.02 210.26 38.12 o 25 1 0 2045.73 1900.91 75.28 o 27 1 0 413.66 466.33 49.98 o 29 1 0 894.63 834.98 76.91 o 31 1 0 904.39 943.16 68.20 o 33 1 0 25.03 13.14 41.36 o 0 2 0 67882.28 66338.71 448.22 o 2 2 0 3472.72 3158.60 57.29 o 4 2 0 90.69 222.92 10.04 o 6 2 0 7985.06 7894.02 60.34 o 8 2 0 4160.08 4317.75 36.03 o 10 2 0 7203.67 9383.61 79.93 o 12 2 0 12.02 112.16 12.22 o 14 2 0 8647.10 9059.93 147.16 o 16 2 0 6613.54 7245.86 125.42 o 18 2 0 4722.77 4211.17 143.50 o 20 2 0 7.26 24.50 27.42 o 22 2 0 2334.29 2291.04 75.65 o 24 2 0 5567.99 5107.51 115.80 o 26 2 0 2.86 -2.06 35.29 o 28 2 0 34.50 -7.39 34.57 o 30 2 0 20.56 17.30 40.69 o 32 2 0 6.35 5.20 44.03 o 1 3 0 29005.34 28868.91 255.68 o 3 3 0 30552.98 30858.43 176.18 o 5 3 0 12973.95 13851.29 130.61 o 7 3 0 5505.31 4987.14 47.43 o 9 3 0 8844.31 8872.10 60.81 o 11 3 0 10473.81 10676.97 70.40 o 13 3 0 2477.95 2612.54 56.70 o 15 3 0 1664.05 1589.00 30.11 o 17 3 0 19.15 -2.47 17.43 o 19 3 0 3303.10 3388.04 67.77 o 21 3 0 1430.39 1341.17 48.57 o 23 3 0 15.84 -0.04 22.73 o 25 3 0 1645.08 1677.28 57.54 o 27 3 0 192.61 142.35 28.93 o 29 3 0 1.99 6.78 28.12 o 31 3 0 124.89 140.77 43.71 o 0 4 0 16499.01 14225.60 186.05 o 2 4 0 8032.95 8611.24 68.55 o 4 4 0 22226.44 21782.12 270.07 o 6 4 0 23499.52 25245.45 135.86 o 8 4 0 30.61 93.59 15.87 o 10 4 0 4559.16 4490.35 52.71 o 12 4 0 22667.28 23333.90 140.25 o 14 4 0 405.21 453.87 21.89 o 16 4 0 9712.83 9428.68 108.33 o 18 4 0 3519.72 3574.92 74.38 o 20 4 0 515.69 563.63 37.58 o 22 4 0 1218.15 1292.89 49.98 o 24 4 0 5741.09 5557.84 171.25 o 26 4 0 808.38 775.40 46.14 o 28 4 0 4001.69 3795.71 113.23 o 30 4 0 408.79 406.92 89.59 o 1 5 0 4778.13 5738.55 127.38 o 3 5 0 15174.72 15411.64 103.82 o 5 5 0 6749.93 6174.64 83.08 o 7 5 0 10222.15 9697.96 142.13 o 9 5 0 16314.41 17394.99 315.77 o 11 5 0 3.39 26.83 19.67 o 13 5 0 12438.43 13695.22 150.88 o 15 5 0 4550.41 4614.25 79.51 o 17 5 0 55.10 51.10 23.55 o 19 5 0 5241.15 4831.46 86.29 o 21 5 0 3312.56 3706.10 79.39 o 23 5 0 51.49 36.17 28.09 o 25 5 0 811.24 950.69 63.28 o 27 5 0 199.61 199.76 45.77 o 29 5 0 26.69 15.02 35.82 o 0 6 0 6755.21 7182.57 160.68 o 2 6 0 76.14 85.53 32.48 o 4 6 0 1181.65 1041.27 39.81 o 6 6 0 5961.96 6001.57 106.94 o 8 6 0 156.41 162.74 22.37 o 10 6 0 6309.48 6270.86 105.66 o 12 6 0 2128.55 1927.82 45.88 o 14 6 0 24.15 100.63 21.51 o 16 6 0 13.17 -11.52 23.03 o 18 6 0 1763.44 1802.00 50.36 o 20 6 0 177.92 144.04 31.14 o 22 6 0 113.46 106.37 38.67 o 24 6 0 2.72 -18.59 37.17 o 26 6 0 3.31 12.50 37.55 o 28 6 0 6.15 -20.19 40.96 o 1 7 0 100.90 75.02 35.87 o 3 7 0 1186.72 1137.92 56.55 o 5 7 0 104.15 60.23 33.62 o 7 7 0 198.23 110.90 23.08 o 9 7 0 405.50 359.41 27.81 o 11 7 0 69.54 129.77 24.77 o 13 7 0 127.36 191.35 23.66 o 15 7 0 39.76 44.24 24.75 o 17 7 0 11.12 9.47 27.70 o 19 7 0 102.03 158.64 35.40 o 21 7 0 29.51 45.67 39.57 o 23 7 0 13.02 7.55 36.20 o 25 7 0 102.13 35.98 41.46 o 0 8 0 4588.71 4207.32 149.58 o 2 8 0 237.35 226.43 41.84 o 4 8 0 955.54 831.32 58.29 o 6 8 0 2137.82 1888.70 75.85 o 8 8 0 499.36 521.63 39.38 o 10 8 0 1292.93 1017.75 41.97 o 12 8 0 3082.33 3035.72 69.44 o 14 8 0 8.74 3.10 30.30 o 16 8 0 350.46 457.74 41.46 o 18 8 0 914.88 736.87 67.66 o 20 8 0 379.72 461.43 74.53 o 22 8 0 132.75 121.57 53.38 o 1 9 0 226.05 198.87 44.84 o 3 9 0 975.54 862.69 63.86 o 5 9 0 635.79 589.01 58.55 o 7 9 0 1611.64 1456.19 82.19 o 9 9 0 1560.84 1479.68 115.75 o 11 9 0 247.26 290.48 51.41 o 13 9 0 624.17 575.17 56.89 o 15 9 0 1775.10 2037.82 184.47 o 17 9 0 232.36 293.33 48.09 o 19 9 0 740.58 818.51 67.20 o 0 10 0 1296.24 1185.03 103.60 o 2 10 0 181.96 215.68 48.35 o 4 10 0 216.10 195.26 50.97 o 6 10 0 804.62 942.72 70.61 o 8 10 0 1.38 -22.42 44.84 o 10 10 0 45.27 -2.50 46.61 o 12 10 0 114.60 125.93 47.94 o -33 1 1 479.01 428.77 54.19 o -31 1 1 1854.17 1844.81 84.46 o -29 1 1 304.41 254.30 45.18 o -27 1 1 2748.96 2669.81 89.04 o -25 1 1 7287.20 6965.66 130.71 o -23 1 1 52.44 53.42 30.07 o -21 1 1 3788.74 3440.51 84.64 o -19 1 1 1892.28 2038.99 64.63 o -17 1 1 709.93 772.43 156.72 o -15 1 1 2909.45 2952.65 46.19 o -13 1 1 972.90 941.44 26.66 o -11 1 1 3538.91 3752.16 94.17 o -9 1 1 1288.87 934.55 20.81 o -7 1 1 64761.73 65419.40 665.36 o -5 1 1 10883.34 12006.92 83.07 o -3 1 1 6126.22 4046.35 37.01 o -1 1 1 11912.47 16628.24 166.21 o 1 1 1 30220.48 24049.63 296.55 o 3 1 1 4502.72 6053.44 40.89 o 5 1 1 664.66 473.96 18.46 o 7 1 1 8009.49 9966.28 183.63 o 9 1 1 18471.88 18204.38 370.62 o 11 1 1 1207.65 1062.58 29.36 o 13 1 1 1306.34 1438.76 47.76 o 15 1 1 707.57 994.32 29.40 o 17 1 1 2089.24 1705.45 126.06 o 19 1 1 808.08 854.87 49.84 o 21 1 1 400.11 409.51 42.36 o 23 1 1 1743.84 1733.87 71.19 o 25 1 1 1008.01 939.42 59.60 o 27 1 1 679.71 612.76 54.57 o 29 1 1 1159.31 1253.44 72.41 o 31 1 1 57.03 105.65 42.76 o -32 2 1 108.71 73.57 41.20 o -30 2 1 2490.47 2495.17 93.44 o -28 2 1 4947.09 4811.68 119.69 o -26 2 1 105.33 86.22 36.95 o -24 2 1 3006.72 3197.16 90.80 o -22 2 1 1422.71 1339.10 60.17 o -20 2 1 314.55 297.48 36.12 o -18 2 1 1498.42 1450.07 53.84 o -16 2 1 633.77 471.19 27.35 o -14 2 1 3275.45 3485.45 124.57 o -12 2 1 21071.36 22321.54 113.17 o -10 2 1 246.74 308.03 13.31 o -8 2 1 27039.54 27418.98 489.10 o -6 2 1 37592.65 42345.90 319.89 o -4 2 1 33907.97 36651.36 291.96 o -2 2 1 64974.22 68263.05 800.75 o 0 2 1 51061.05 47588.99 448.92 o 2 2 1 1584.32 1076.94 23.34 o 4 2 1 628.58 448.93 26.20 o 6 2 1 2900.85 2206.91 33.48 o 8 2 1 1326.42 1471.60 22.46 o 10 2 1 10698.71 12531.29 212.82 o 12 2 1 12869.98 14173.36 120.00 o 14 2 1 22809.16 24564.87 173.76 o 16 2 1 227.81 113.24 21.40 o 18 2 1 9812.19 9336.36 190.81 o 20 2 1 2839.87 2724.95 81.28 o 22 2 1 2730.48 2929.37 88.80 o 24 2 1 430.52 542.52 49.18 o 26 2 1 6254.10 5944.63 133.72 o 28 2 1 296.56 303.94 71.62 o 30 2 1 716.25 754.60 61.24 o 32 2 1 447.56 453.13 57.00 o -33 3 1 922.13 904.36 53.11 o -31 3 1 470.35 537.42 43.58 o -29 3 1 160.60 128.77 31.73 o -27 3 1 2627.12 2682.46 72.84 o -25 3 1 324.52 366.75 34.02 o -23 3 1 33.16 18.45 23.97 o -21 3 1 11475.39 11965.28 132.35 o -19 3 1 3491.64 3301.44 100.27 o -17 3 1 2474.27 2528.09 46.05 o -15 3 1 18884.50 20229.59 106.21 o -13 3 1 7771.22 7859.35 61.23 o -11 3 1 7995.44 8028.07 100.32 o -9 3 1 12100.31 13064.87 135.49 o -7 3 1 2881.56 3453.70 55.08 o -5 3 1 746.14 1008.07 21.93 o -3 3 1 31684.52 31904.58 153.34 o -1 3 1 1881.24 1791.41 97.20 o 1 3 1 113.61 213.72 44.10 o 3 3 1 9636.72 8884.44 145.87 o 5 3 1 378.61 758.14 22.76 o 7 3 1 8860.53 8668.71 101.47 o 9 3 1 1652.04 1503.50 26.38 o 11 3 1 960.35 980.00 23.41 o 13 3 1 38.83 18.02 12.30 o 15 3 1 1401.29 1416.26 36.04 o 17 3 1 10208.21 10736.73 185.12 o 19 3 1 186.38 198.22 26.38 o 21 3 1 9345.73 8712.42 208.23 o 23 3 1 5144.93 4963.55 136.07 o 25 3 1 37.93 2.78 25.32 o 27 3 1 1973.99 1761.29 79.39 o 29 3 1 1780.17 1710.64 83.90 o 31 3 1 215.07 234.70 48.55 o -32 4 1 41.93 19.89 39.42 o -30 4 1 374.48 368.41 39.16 o -28 4 1 50.57 34.75 29.44 o -26 4 1 1248.10 1117.58 50.91 o -24 4 1 644.91 610.07 39.30 o -22 4 1 2017.75 2167.47 115.89 o -20 4 1 1780.57 1886.51 55.04 o -18 4 1 4491.75 4207.34 75.08 o -16 4 1 2516.43 2841.85 51.15 o -14 4 1 1369.19 1369.38 36.25 o -12 4 1 3006.59 3229.14 47.30 o -10 4 1 2876.50 2653.87 48.60 o -8 4 1 13.24 40.54 15.71 o -6 4 1 604.19 769.51 53.25 o -4 4 1 3378.71 3221.76 47.39 o -2 4 1 420.51 466.61 38.02 o 0 4 1 1284.20 923.25 45.19 o 2 4 1 4858.13 5485.01 63.42 o 4 4 1 1507.88 1406.02 37.61 o 6 4 1 2208.70 2434.49 41.82 o 8 4 1 16257.30 17797.46 211.83 o 10 4 1 80.34 49.10 14.70 o 12 4 1 1951.95 2134.27 36.78 o 14 4 1 1152.73 1196.19 52.43 o 16 4 1 3521.87 3764.85 59.83 o 18 4 1 1257.51 1057.22 43.23 o 20 4 1 61.69 50.26 26.03 o 22 4 1 14.28 -2.68 26.35 o 24 4 1 14.47 50.50 34.54 o 26 4 1 2.09 -14.11 34.78 o 28 4 1 311.63 322.20 50.00 o 30 4 1 453.33 524.61 58.92 o -29 5 1 14.11 23.89 38.90 o -27 5 1 588.65 653.56 44.51 o -25 5 1 65.71 76.83 28.15 o -23 5 1 77.53 86.18 27.95 o -21 5 1 190.59 273.54 31.31 o -19 5 1 75.28 86.75 23.17 o -17 5 1 1.54 21.05 22.16 o -15 5 1 148.97 126.21 20.67 o -13 5 1 0.25 -9.74 19.48 o -11 5 1 1071.10 1154.20 46.77 o -9 5 1 3457.57 3400.92 58.44 o -7 5 1 2.55 15.49 18.31 o -5 5 1 512.79 463.17 23.14 o -3 5 1 5303.22 5839.05 76.11 o -1 5 1 6325.38 6433.69 116.55 o 1 5 1 141.73 132.91 29.07 o 3 5 1 2204.81 2091.90 39.14 o 5 5 1 317.49 413.60 23.96 o 7 5 1 2847.29 2959.92 48.06 o 9 5 1 423.36 440.83 25.73 o 11 5 1 426.35 445.48 23.35 o 13 5 1 49.32 86.70 19.46 o 15 5 1 3103.66 3100.89 78.73 o 17 5 1 421.24 440.90 30.51 o 19 5 1 193.80 280.57 31.92 o 21 5 1 389.50 296.03 44.48 o 23 5 1 663.31 776.64 59.92 o 25 5 1 11.04 30.42 39.94 o 27 5 1 403.16 407.38 51.47 o -28 6 1 855.65 963.48 67.94 o -26 6 1 894.66 1009.86 66.30 o -24 6 1 1124.07 1274.11 55.27 o -22 6 1 684.12 656.25 47.39 o -20 6 1 670.99 844.13 53.57 o -18 6 1 3116.59 2883.64 59.75 o -16 6 1 6748.04 6575.91 163.72 o -14 6 1 4818.09 4596.04 95.14 o -12 6 1 2414.46 2604.69 50.65 o -10 6 1 589.62 440.38 32.42 o -8 6 1 344.80 295.74 23.50 o -6 6 1 561.53 327.63 23.46 o -4 6 1 2149.03 2140.91 81.42 o -2 6 1 3576.84 2931.38 109.94 o 0 6 1 7.06 57.93 32.29 o 2 6 1 2852.15 2653.06 73.82 o 4 6 1 679.29 694.34 35.66 o 6 6 1 87.32 67.75 20.45 o 8 6 1 1778.39 1620.94 40.53 o 10 6 1 123.44 47.73 20.99 o 12 6 1 546.14 663.93 28.26 o 14 6 1 1174.54 1210.05 37.81 o 16 6 1 122.31 181.88 26.90 o 18 6 1 32.91 34.17 30.01 o 20 6 1 722.63 642.30 53.30 o 22 6 1 22.79 -10.73 35.25 o 24 6 1 92.67 90.83 39.42 o 26 6 1 756.24 860.09 66.68 o -25 7 1 692.17 775.39 89.33 o -23 7 1 9.93 37.53 49.68 o -21 7 1 2585.11 3040.85 98.02 o -19 7 1 1364.86 1303.00 46.37 o -17 7 1 385.29 274.28 29.74 o -15 7 1 2062.28 2273.40 72.00 o -13 7 1 454.13 438.74 30.56 o -11 7 1 325.03 357.10 29.22 o -9 7 1 1917.36 1759.78 45.35 o -7 7 1 2.12 -11.20 22.41 o -5 7 1 833.07 844.06 52.63 o -3 7 1 72.08 -13.86 29.50 o -1 7 1 228.13 120.73 33.91 o 1 7 1 465.68 499.35 42.90 o 3 7 1 93.38 131.11 35.88 o 5 7 1 2135.44 2028.04 57.69 o 7 7 1 1719.36 1500.39 45.95 o 9 7 1 0.48 -1.56 21.70 o 11 7 1 2381.96 2121.12 81.93 o 13 7 1 1414.89 1391.61 44.10 o 15 7 1 303.63 417.34 47.02 o 17 7 1 1504.21 1734.66 78.63 o 19 7 1 955.92 899.16 87.74 o 21 7 1 132.56 153.53 44.73 o 23 7 1 311.63 350.61 51.53 o -22 8 1 2.99 34.36 55.50 o -20 8 1 243.28 176.11 46.35 o -18 8 1 429.83 511.15 53.20 o -16 8 1 45.06 60.33 30.89 o -14 8 1 72.38 9.84 29.59 o -12 8 1 1749.93 1392.02 55.60 o -10 8 1 689.87 708.81 36.86 o -8 8 1 42.67 12.74 25.94 o -6 8 1 460.88 532.52 51.95 o -4 8 1 113.36 20.57 35.68 o -2 8 1 331.78 272.06 44.40 o 0 8 1 42.49 54.90 37.49 o 2 8 1 496.63 541.67 51.37 o 4 8 1 1170.27 1089.72 74.00 o 6 8 1 52.06 7.93 58.67 o 8 8 1 952.07 963.47 46.91 o 10 8 1 1760.54 1981.95 62.32 o 12 8 1 816.31 1019.77 65.53 o 14 8 1 260.75 257.14 34.99 o 16 8 1 298.56 267.59 37.33 o 18 8 1 130.17 71.19 31.81 o 20 8 1 166.51 270.70 45.34 o -19 9 1 0.52 10.96 41.16 o -17 9 1 1.93 27.79 40.23 o -15 9 1 27.56 94.61 72.41 o -13 9 1 2.57 -15.85 31.70 o -11 9 1 11.34 13.31 39.72 o -9 9 1 126.20 113.29 43.42 o -7 9 1 221.80 226.06 47.89 o -5 9 1 205.76 202.90 47.86 o -3 9 1 5.48 -18.76 37.53 o -1 9 1 24.96 38.35 38.86 o 1 9 1 0.63 -19.12 38.24 o 3 9 1 47.86 26.41 39.73 o 5 9 1 52.50 32.01 43.31 o 7 9 1 63.54 88.57 44.49 o 9 9 1 2.67 30.68 41.64 o 11 9 1 0.44 18.96 36.64 o 13 9 1 0.51 0.71 35.71 o 15 9 1 13.21 33.86 42.83 o 17 9 1 9.52 53.23 42.54 o -14 10 1 51.67 16.39 76.11 o -12 10 1 128.30 102.38 48.91 o -10 10 1 102.69 97.96 44.96 o -8 10 1 56.10 18.91 41.77 o -6 10 1 1.67 -22.42 44.85 o -4 10 1 80.61 0.37 40.71 o -2 10 1 4.42 -19.75 39.51 o 0 10 1 1.78 1.24 51.53 o 2 10 1 107.74 144.41 45.58 o 4 10 1 90.07 79.05 44.78 o 6 10 1 77.83 102.60 50.65 o 8 10 1 6.13 -22.35 44.70 o 10 10 1 372.02 222.27 53.16 o 12 10 1 32.01 90.38 72.94 o -34 0 2 367.10 346.21 74.00 o -32 0 2 927.51 1062.93 97.25 o -30 0 2 3660.13 3748.53 151.17 o -28 0 2 1274.33 1124.24 86.15 o -26 0 2 158.30 157.51 48.10 o -24 0 2 378.51 251.06 53.38 o -22 0 2 4117.90 3863.75 124.74 o -20 0 2 1041.83 1049.72 67.13 o -18 0 2 6382.84 6365.42 141.12 o -16 0 2 15366.02 14172.21 201.91 o -14 0 2 35826.51 39509.14 352.55 o -12 0 2 16057.48 16653.87 274.32 o -10 0 2 15010.91 16245.23 290.71 o -8 0 2 51937.49 47472.21 249.15 o -6 0 2 1056.82 770.98 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