#------------------------------------------------------------------------------ #$Date: 2019-12-25 07:52:05 +0200 (Wed, 25 Dec 2019) $ #$Revision: 245575 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243229.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_2243229 _cell_angle_alpha 90.000 _cell_angle_beta 121.932 _cell_angle_gamma 90.000 _cell_length_a 26.6370 _cell_length_b 10.7617 _cell_length_c 20.2108 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8092 _cod_data_source_file rz5268Isup2.hkl _cod_data_source_block I _shelx_title ' LF in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.24 _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 0 247.85 191.17 3.83 o 6 0 0 194.58 234.49 9.43 o 8 0 0 1085.97 1171.62 19.71 o 10 0 0 21641.21 21852.53 547.95 o 12 0 0 17699.12 14895.18 479.05 o 14 0 0 1645.87 2095.17 35.59 o 16 0 0 1103.06 1213.89 17.62 o 18 0 0 1115.00 1039.84 14.16 o 20 0 0 282.32 273.69 4.98 o 22 0 0 4899.29 4983.93 70.47 o 24 0 0 1586.52 1551.37 27.54 o 26 0 0 15.29 19.67 2.02 o 1 1 0 90.28 141.53 1.99 o 3 1 0 3633.12 3975.81 86.41 o 5 1 0 14721.24 13144.23 456.09 o 7 1 0 13117.38 13005.19 232.05 o 9 1 0 1760.41 1608.35 20.33 o 11 1 0 938.01 1163.87 16.70 o 13 1 0 603.28 493.32 7.53 o 15 1 0 616.85 734.64 9.30 o 17 1 0 9979.74 9519.57 89.07 o 19 1 0 724.38 853.95 10.02 o 21 1 0 5563.84 5578.70 54.81 o 23 1 0 1635.69 1734.13 19.63 o 25 1 0 84.94 60.28 1.72 o 27 1 0 74.95 96.00 2.17 o 0 2 0 4601.56 3649.21 241.06 o 2 2 0 42.24 63.14 1.71 o 4 2 0 10846.08 9935.00 205.88 o 6 2 0 8756.28 8547.74 198.46 o 8 2 0 2072.16 2086.61 24.52 o 10 2 0 12737.37 12306.12 238.09 o 12 2 0 7092.06 7253.73 83.44 o 14 2 0 14.70 43.59 2.33 o 16 2 0 970.19 999.68 11.61 o 18 2 0 2106.12 1892.64 19.50 o 20 2 0 237.42 210.08 3.09 o 22 2 0 555.86 591.77 7.54 o 24 2 0 748.67 758.93 9.04 o 26 2 0 573.52 589.70 7.44 o 1 3 0 1629.45 1565.16 23.69 o 3 3 0 512.39 695.35 7.99 o 5 3 0 88.83 144.71 4.15 o 7 3 0 20768.30 21029.90 372.94 o 9 3 0 11794.87 12841.26 248.79 o 11 3 0 11093.22 10516.19 151.58 o 13 3 0 1461.48 1407.99 18.74 o 15 3 0 2.80 19.88 1.42 o 17 3 0 1204.73 1299.33 13.89 o 19 3 0 6099.72 5596.92 55.24 o 21 3 0 481.47 536.94 6.12 o 23 3 0 770.31 840.02 10.89 o 25 3 0 29.36 18.79 1.03 o 27 3 0 82.50 104.39 1.89 o 2 4 0 272.66 205.74 3.12 o 4 4 0 334.83 265.55 3.77 o 6 4 0 1181.26 1281.25 17.11 o 8 4 0 4577.59 4317.87 53.68 o 10 4 0 8610.72 8382.65 110.95 o 12 4 0 172.00 212.20 3.65 o 14 4 0 141.96 190.12 4.57 o 16 4 0 696.53 727.11 8.39 o 18 4 0 195.02 193.34 2.89 o 20 4 0 862.80 891.21 9.28 o 22 4 0 11.93 11.39 1.07 o 24 4 0 171.44 154.56 2.60 o 26 4 0 188.02 185.24 2.74 o 1 5 0 24.92 33.99 1.22 o 3 5 0 18793.14 17646.15 829.58 o 5 5 0 24.80 28.55 1.39 o 7 5 0 43.68 54.29 1.82 o 9 5 0 7551.68 7110.54 77.31 o 11 5 0 9567.10 8887.47 91.45 o 13 5 0 46.13 55.13 1.86 o 15 5 0 2.89 21.53 1.59 o 17 5 0 196.73 256.38 3.73 o 19 5 0 1366.54 1474.87 14.08 o 21 5 0 311.61 331.79 4.05 o 23 5 0 57.56 58.12 1.50 o 25 5 0 8.62 9.48 0.81 o 0 6 0 15829.00 11275.46 362.72 o 2 6 0 3648.15 3441.60 46.64 o 4 6 0 3123.14 3665.94 32.39 o 6 6 0 503.92 603.71 7.66 o 8 6 0 46.17 56.56 2.13 o 10 6 0 3238.19 3059.73 25.65 o 12 6 0 17282.96 15630.14 145.30 o 14 6 0 6620.59 6449.61 62.21 o 16 6 0 683.63 739.44 8.68 o 18 6 0 88.07 120.85 2.36 o 20 6 0 192.22 159.90 2.55 o 22 6 0 929.44 897.24 9.92 o 24 6 0 2025.46 1979.42 24.57 o 1 7 0 53.56 46.18 1.49 o 3 7 0 1.93 10.77 0.99 o 5 7 0 6163.12 5497.21 41.45 o 7 7 0 50.86 59.11 1.83 o 9 7 0 1070.51 966.23 8.80 o 11 7 0 96.83 85.98 2.22 o 13 7 0 15.29 44.77 1.92 o 15 7 0 74.96 96.61 2.05 o 17 7 0 450.78 603.41 6.67 o 19 7 0 25.84 16.08 1.16 o 21 7 0 21.36 33.39 1.18 o 23 7 0 65.46 53.52 2.15 o 0 8 0 11771.16 10820.49 136.34 o 2 8 0 128.86 145.26 2.27 o 4 8 0 2483.80 2360.24 19.21 o 6 8 0 966.33 863.23 8.48 o 8 8 0 2292.41 2351.20 24.03 o 10 8 0 847.71 889.17 8.47 o 12 8 0 249.81 275.79 3.88 o 14 8 0 9910.65 9383.21 88.07 o 16 8 0 1699.45 1829.71 18.70 o 18 8 0 104.16 117.28 2.09 o 20 8 0 264.23 291.86 4.46 o 22 8 0 1770.31 1768.54 29.08 o 1 9 0 84.89 101.02 2.18 o 3 9 0 13064.02 12244.56 102.00 o 5 9 0 2290.05 2076.12 18.29 o 7 9 0 8983.02 8454.31 76.21 o 9 9 0 20.94 48.30 1.62 o 11 9 0 628.47 579.25 6.69 o 13 9 0 123.64 110.46 2.36 o 15 9 0 1391.86 1562.27 24.73 o 17 9 0 360.76 384.26 4.40 o 19 9 0 2765.59 3119.36 32.15 o 0 10 0 988.67 1039.78 14.22 o 2 10 0 231.07 208.80 2.94 o 4 10 0 61.56 61.58 2.37 o 6 10 0 76.71 81.14 2.07 o 8 10 0 123.64 105.85 2.20 o 10 10 0 772.72 790.78 8.64 o 12 10 0 22.67 23.88 1.48 o 14 10 0 78.83 65.41 1.72 o 16 10 0 25.25 30.12 1.23 o 18 10 0 376.57 348.03 4.50 o 1 11 0 15.65 15.20 1.11 o 3 11 0 1047.21 1067.41 15.97 o 5 11 0 491.11 413.67 6.93 o 7 11 0 933.51 855.87 10.93 o 9 11 0 2033.25 1985.83 20.97 o 11 11 0 387.41 374.02 4.47 o 13 11 0 68.02 60.87 1.58 o 15 11 0 107.79 94.36 1.75 o 0 12 0 97.51 107.85 4.86 o 2 12 0 1356.70 1327.63 16.01 o 4 12 0 55.50 62.47 1.64 o 6 12 0 63.50 62.94 1.52 o 8 12 0 205.81 188.22 2.70 o 10 12 0 34.54 18.10 1.28 o 1 13 0 11.88 14.25 1.18 o 3 13 0 35.54 41.74 1.62 o 5 13 0 100.62 119.78 2.77 o -27 1 1 3451.74 3361.09 42.10 o -25 1 1 236.30 227.18 3.39 o -23 1 1 248.46 254.71 3.73 o -21 1 1 483.43 405.75 5.07 o -19 1 1 2529.57 2447.52 28.14 o -17 1 1 10924.51 10236.41 99.85 o -15 1 1 5378.69 5842.88 67.56 o -13 1 1 2108.49 2453.71 27.32 o -11 1 1 1453.78 1424.78 18.31 o -9 1 1 806.99 925.42 15.94 o -1 1 1 12.51 34.71 2.30 o 3 1 1 9.94 44.40 1.01 o 5 1 1 4007.30 4173.89 83.55 o 7 1 1 27287.56 23714.10 807.59 o 9 1 1 160.21 129.64 6.64 o 11 1 1 2592.84 2458.39 28.97 o 13 1 1 3537.24 3588.75 53.11 o 15 1 1 987.53 854.19 11.56 o 17 1 1 4473.99 4402.54 38.77 o 19 1 1 52.18 54.92 1.93 o 21 1 1 466.02 491.26 6.12 o 23 1 1 63.93 77.65 1.84 o 25 1 1 2273.55 2241.21 26.11 o 27 1 1 302.91 274.26 5.36 o -28 2 1 73.25 57.28 1.49 o -26 2 1 365.07 370.10 5.07 o -24 2 1 1.54 5.21 0.95 o -22 2 1 121.58 101.19 2.32 o -20 2 1 10.66 23.65 3.05 o -18 2 1 5398.21 5036.96 52.25 o -16 2 1 936.10 1108.59 12.17 o -14 2 1 699.11 1087.98 13.91 o -12 2 1 637.02 835.42 10.02 o -10 2 1 51.60 95.49 3.24 o -8 2 1 16126.07 14937.62 591.49 o -4 2 1 1189.97 1155.75 12.97 o 4 2 1 8577.73 8720.16 183.49 o 6 2 1 18059.75 16202.99 482.38 o 8 2 1 1115.66 1146.86 13.28 o 10 2 1 181.22 143.84 3.48 o 12 2 1 138.16 98.10 2.78 o 14 2 1 5664.63 5013.77 55.23 o 16 2 1 12152.23 11620.33 108.46 o 18 2 1 114.44 131.28 2.67 o 20 2 1 514.64 546.58 6.22 o 22 2 1 19.22 13.45 1.11 o 24 2 1 993.87 1016.59 11.65 o 26 2 1 889.09 948.49 11.34 o -27 3 1 36.46 41.36 1.81 o -25 3 1 335.56 288.74 3.78 o -23 3 1 186.77 186.49 2.90 o -21 3 1 456.28 461.47 5.71 o -19 3 1 783.83 845.92 14.44 o -17 3 1 59.70 49.11 2.40 o -15 3 1 82.26 89.85 2.63 o -13 3 1 8.74 26.79 1.75 o -11 3 1 4615.19 4724.67 51.42 o -9 3 1 4683.19 5257.90 85.71 o -7 3 1 5359.11 5419.65 101.14 o -5 3 1 14875.34 13547.16 284.83 o -3 3 1 218.11 272.20 3.29 o -1 3 1 44.91 47.77 1.18 o 1 3 1 321.42 372.43 4.26 o 3 3 1 49.75 111.18 2.45 o 5 3 1 13.12 23.19 1.22 o 7 3 1 5930.14 6079.79 195.93 o 9 3 1 1499.28 2046.57 50.74 o 11 3 1 332.94 321.29 5.03 o 13 3 1 9.60 11.35 1.26 o 15 3 1 754.77 913.73 9.24 o 17 3 1 31.75 42.13 1.96 o 19 3 1 86.44 91.95 2.45 o 21 3 1 10.56 7.79 0.94 o 23 3 1 88.56 91.03 2.00 o 25 3 1 54.47 48.62 1.31 o -26 4 1 671.21 681.07 8.39 o -24 4 1 900.97 817.53 9.68 o -22 4 1 2429.99 2433.86 23.49 o -20 4 1 152.09 156.82 2.94 o -18 4 1 2873.52 3090.40 32.78 o -16 4 1 67.52 107.20 2.69 o -14 4 1 242.52 198.46 3.48 o -12 4 1 3817.85 3782.99 41.88 o -10 4 1 664.36 934.05 13.52 o -8 4 1 5820.14 5802.50 94.83 o -4 4 1 851.85 931.67 10.38 o -2 4 1 7902.67 6930.15 158.56 o 0 4 1 28101.44 25821.05 504.60 o 2 4 1 45.47 32.56 1.43 o 6 4 1 8850.93 7361.54 168.48 o 8 4 1 564.97 659.97 9.01 o 10 4 1 15.97 27.93 1.65 o 12 4 1 2088.10 1950.07 25.76 o 14 4 1 4234.27 4528.63 37.11 o 16 4 1 3129.58 3304.25 32.91 o 18 4 1 7478.70 6901.80 56.22 o 20 4 1 685.87 762.58 8.13 o 22 4 1 160.43 128.94 2.83 o 24 4 1 1.24 6.28 0.95 o -25 5 1 4.80 19.56 1.12 o -23 5 1 0.24 3.70 0.68 o -21 5 1 0.76 5.23 0.91 o -19 5 1 2883.78 3232.44 29.88 o -17 5 1 3573.17 3495.58 33.60 o -15 5 1 237.56 192.86 3.23 o -13 5 1 22.71 68.58 2.11 o -11 5 1 1545.56 1387.81 16.39 o -9 5 1 276.40 372.09 6.89 o -7 5 1 395.21 741.16 8.29 o -5 5 1 17122.22 17764.41 570.39 o -3 5 1 14468.51 16290.30 309.10 o -1 5 1 242.91 221.63 3.94 o 1 5 1 5562.74 5713.33 76.26 o 3 5 1 85.45 81.12 2.26 o 5 5 1 203.71 250.79 4.21 o 7 5 1 11300.43 10719.09 130.94 o 9 5 1 1710.00 1708.66 19.80 o 11 5 1 333.56 367.88 4.72 o 13 5 1 88.30 88.15 2.70 o 15 5 1 659.30 772.64 8.85 o 17 5 1 1385.35 1508.54 14.07 o 19 5 1 532.58 545.86 6.12 o 21 5 1 219.25 263.39 4.41 o 23 5 1 336.96 328.98 4.56 o 25 5 1 955.32 958.09 27.71 o -24 6 1 85.20 93.40 1.92 o -22 6 1 266.43 283.40 3.83 o -20 6 1 328.21 294.97 3.98 o -18 6 1 85.54 103.66 2.89 o -16 6 1 710.89 683.08 8.07 o -14 6 1 2254.22 2254.91 22.16 o -12 6 1 241.87 249.74 4.33 o -10 6 1 3919.81 3779.85 38.03 o -8 6 1 29.28 33.28 2.05 o -6 6 1 494.77 444.29 4.86 o -4 6 1 164.61 253.26 3.27 o -2 6 1 205.85 185.00 2.85 o 0 6 1 593.06 577.05 7.37 o 2 6 1 600.23 547.38 6.43 o 4 6 1 393.40 281.40 3.40 o 6 6 1 994.37 954.34 10.30 o 8 6 1 117.52 149.42 3.06 o 10 6 1 599.14 624.13 6.43 o 12 6 1 1005.52 1020.31 10.25 o 14 6 1 1915.89 1860.30 21.51 o 16 6 1 1262.62 1423.09 14.39 o 18 6 1 4.17 12.81 1.13 o 20 6 1 62.74 54.83 1.56 o 22 6 1 103.31 104.64 2.20 o 24 6 1 11.27 11.98 1.35 o -23 7 1 188.05 145.45 2.61 o -21 7 1 28.66 61.96 1.54 o -19 7 1 1829.33 1915.85 20.49 o -17 7 1 28.68 79.94 2.45 o -15 7 1 7659.76 7046.23 66.39 o -13 7 1 1838.67 1743.33 18.37 o -11 7 1 2962.96 3040.35 27.12 o -9 7 1 273.85 333.77 4.39 o -7 7 1 3225.18 3361.55 30.15 o 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4.28 o 20 8 1 111.19 137.64 2.36 o -21 9 1 82.23 104.96 2.12 o -19 9 1 662.79 655.01 6.72 o -17 9 1 665.95 630.96 6.45 o -15 9 1 1076.49 1089.43 11.12 o -13 9 1 795.89 769.57 8.51 o -11 9 1 34.28 37.39 2.00 o -9 9 1 1293.24 1293.25 12.75 o -7 9 1 17.78 12.10 1.01 o -5 9 1 3363.58 3299.82 28.34 o -3 9 1 2768.54 2797.40 26.96 o -1 9 1 45.89 50.17 1.75 o 1 9 1 2.77 15.52 1.09 o 3 9 1 290.18 277.86 4.70 o 5 9 1 1618.36 1612.48 14.46 o 7 9 1 246.04 272.19 3.62 o 9 9 1 87.10 83.18 2.09 o 11 9 1 304.93 307.51 3.93 o 13 9 1 9.57 16.28 1.19 o 15 9 1 24.03 19.11 1.23 o 17 9 1 155.98 142.96 2.44 o 19 9 1 6.29 12.58 0.74 o -18 10 1 579.26 590.54 6.89 o -16 10 1 77.08 73.93 1.92 o -14 10 1 95.79 132.36 2.39 o -12 10 1 44.74 59.43 2.56 o -10 10 1 783.39 772.05 8.95 o -8 10 1 1683.48 1663.81 16.38 o -6 10 1 2571.45 2551.06 24.75 o -4 10 1 152.51 167.34 2.90 o -2 10 1 1919.11 1902.87 16.83 o 0 10 1 2715.24 2723.46 23.60 o 2 10 1 2796.06 2615.25 25.64 o 4 10 1 1647.30 1637.70 26.12 o 6 10 1 2633.22 2630.13 26.43 o 8 10 1 376.10 403.51 4.99 o 10 10 1 418.14 411.61 4.69 o 12 10 1 144.47 137.83 2.21 o 14 10 1 1373.34 1283.93 13.87 o 16 10 1 1550.78 1481.36 16.46 o -15 11 1 133.54 141.25 2.30 o -13 11 1 3.77 2.88 0.72 o -11 11 1 457.65 507.50 5.77 o -9 11 1 239.13 234.44 3.38 o -7 11 1 90.77 68.36 2.01 o -5 11 1 4174.33 4000.44 44.02 o -3 11 1 3852.73 3855.03 38.88 o -1 11 1 4.48 9.89 0.98 o 1 11 1 1510.36 1539.07 15.18 o 3 11 1 217.88 219.80 3.64 o 5 11 1 48.07 55.73 1.81 o 7 11 1 220.45 155.52 2.55 o 9 11 1 1503.45 1410.44 13.81 o 11 11 1 9.82 9.62 0.81 o 13 11 1 416.16 443.22 5.42 o -12 12 1 56.75 65.71 2.47 o -10 12 1 8.42 14.40 1.22 o -8 12 1 245.17 254.98 5.07 o -6 12 1 511.77 496.66 5.82 o -4 12 1 76.20 76.30 1.70 o -2 12 1 167.23 179.18 3.16 o 0 12 1 1630.32 1705.09 19.10 o 2 12 1 2242.56 2237.10 27.59 o 4 12 1 638.05 673.04 7.61 o 6 12 1 4.81 11.16 0.84 o 8 12 1 103.54 91.36 1.93 o 10 12 1 108.87 93.21 1.98 o -5 13 1 1953.96 2093.44 38.01 o -3 13 1 468.08 539.40 9.20 o -1 13 1 29.84 33.55 1.43 o 1 13 1 178.71 224.75 4.31 o 3 13 1 33.20 37.27 1.56 o -28 0 2 944.90 939.72 21.65 o -26 0 2 1211.41 1111.31 19.13 o -24 0 2 1064.48 1204.90 19.25 o -22 0 2 8739.86 8246.54 119.36 o -20 0 2 1221.11 1073.97 22.17 o -18 0 2 3584.65 3769.68 51.09 o -16 0 2 1692.03 1339.62 20.98 o -14 0 2 42.95 51.50 2.57 o -12 0 2 2095.47 2363.90 45.46 o -10 0 2 6774.30 6737.90 270.40 o -8 0 2 12156.37 11197.84 772.67 o -4 0 2 53.33 162.76 6.63 o 0 0 2 194.17 246.44 8.67 o 4 0 2 7397.82 6509.08 165.06 o 6 0 2 2696.53 2510.04 58.44 o 8 0 2 13990.06 12601.68 404.82 o 10 0 2 506.01 496.37 11.09 o 12 0 2 45.81 104.04 5.22 o 14 0 2 1359.86 1560.89 33.75 o 16 0 2 288.09 258.57 5.22 o 18 0 2 9931.68 9227.24 113.09 o 20 0 2 13174.88 12636.33 166.47 o 22 0 2 151.86 166.86 4.76 o 24 0 2 612.51 664.26 11.85 o 26 0 2 564.19 498.48 14.68 o -29 1 2 65.40 60.01 1.66 o -27 1 2 181.75 195.67 3.08 o -25 1 2 928.87 922.59 11.70 o -23 1 2 3957.17 3984.58 46.29 o -21 1 2 3176.64 3287.17 38.44 o -19 1 2 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