#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:36:15 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205718 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242337.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_2242337 _cell_angle_alpha 90.000 _cell_angle_beta 100.972 _cell_angle_gamma 90.000 _cell_length_a 13.6708 _cell_length_b 8.0253 _cell_length_c 17.3834 _exptl_crystal_F_000 983.91 _reflns_d_resolution_high 0.8410 _cod_data_source_file lh58572sup3.hkl _cod_data_source_block 2 _shelx_title ' a in P-1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.15 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 9170.35 9620.80 119.39 o 3 0 0 10413.79 10753.87 275.07 o 4 0 0 9399.19 9211.24 162.02 o 5 0 0 15140.33 15245.76 249.79 o 6 0 0 1479.39 1280.38 80.37 o 7 0 0 14995.45 15016.13 364.27 o 8 0 0 2068.94 2394.63 155.74 o 9 0 0 15493.63 13927.96 1768.90 o 10 0 0 851.25 1626.49 383.50 o 11 0 0 7894.25 7616.69 193.97 o 12 0 0 8527.02 8362.10 213.33 o 13 0 0 1805.60 1939.20 233.70 o 14 0 0 2374.73 2346.68 210.07 o 15 0 0 421.27 624.18 125.91 o 1 1 0 6292.18 6607.33 76.28 o 2 1 0 3701.03 3527.01 118.92 o 3 1 0 8710.62 9139.22 107.69 o 4 1 0 1398.49 1413.55 49.56 o 5 1 0 4234.52 4460.99 111.48 o 6 1 0 243.42 263.49 24.20 o 7 1 0 0.53 27.20 43.38 o 8 1 0 4509.78 4570.44 114.82 o 9 1 0 5.71 31.55 43.62 o 10 1 0 3475.16 3486.72 114.09 o 11 1 0 311.26 337.66 57.26 o 12 1 0 391.83 464.38 38.06 o 13 1 0 237.75 229.33 42.61 o 14 1 0 268.54 341.78 73.12 o 15 1 0 471.38 421.16 74.08 o 0 2 0 62575.46 54855.87 438.50 o 1 2 0 18012.04 17360.90 101.35 o 2 2 0 17413.10 17177.00 134.40 o 3 2 0 5323.06 5366.05 129.23 o 4 2 0 633.86 580.19 41.97 o 5 2 0 5735.34 5646.40 125.44 o 6 2 0 3208.81 3489.05 85.91 o 7 2 0 3369.31 3359.97 168.51 o 8 2 0 1124.60 1230.43 110.38 o 9 2 0 4153.37 4177.97 91.52 o 10 2 0 14.26 84.63 58.99 o 11 2 0 2270.98 2401.38 70.59 o 12 2 0 3666.68 3495.40 155.61 o 13 2 0 1264.57 1382.70 177.13 o 14 2 0 1090.08 1153.07 98.87 o 15 2 0 129.52 276.48 97.97 o 1 3 0 11027.16 10345.34 87.64 o 2 3 0 97.56 117.98 10.76 o 3 3 0 18216.56 17929.29 151.66 o 4 3 0 9942.12 10055.11 111.08 o 5 3 0 9384.04 9575.69 163.28 o 6 3 0 4126.62 3954.55 72.02 o 7 3 0 793.69 733.86 60.75 o 8 3 0 10299.94 10457.22 434.38 o 9 3 0 35.12 66.92 49.67 o 10 3 0 5180.65 4743.73 241.12 o 11 3 0 697.20 667.32 105.99 o 12 3 0 1952.59 2087.09 161.87 o 13 3 0 794.47 839.47 84.69 o 14 3 0 868.12 926.50 102.45 o 15 3 0 2502.35 2446.03 195.41 o 0 4 0 227.32 243.82 31.32 o 1 4 0 1316.96 1405.32 33.53 o 2 4 0 23.04 34.56 10.66 o 3 4 0 3700.65 3783.11 71.76 o 4 4 0 1967.51 2124.81 56.35 o 5 4 0 697.22 769.89 45.53 o 6 4 0 172.49 152.10 35.35 o 7 4 0 27.69 95.52 36.13 o 8 4 0 358.24 374.46 48.99 o 9 4 0 30.55 68.41 35.86 o 10 4 0 139.18 125.22 61.75 o 11 4 0 1.74 -12.59 43.81 o 12 4 0 49.21 40.49 57.00 o 13 4 0 182.30 140.89 47.85 o 14 4 0 41.22 77.78 45.96 o 1 5 0 3425.82 3521.35 59.21 o 2 5 0 132.81 129.24 15.28 o 3 5 0 8975.64 9214.45 125.46 o 4 5 0 8492.27 8853.85 274.64 o 5 5 0 3925.12 4285.76 109.34 o 6 5 0 4831.96 4919.93 123.60 o 7 5 0 950.18 1040.55 62.76 o 8 5 0 4076.82 4213.29 145.48 o 9 5 0 130.75 203.77 38.06 o 10 5 0 1399.60 1646.27 163.51 o 11 5 0 51.01 26.39 61.92 o 12 5 0 1557.23 1634.71 174.54 o 13 5 0 820.79 806.12 91.52 o 0 6 0 1789.79 1776.41 65.68 o 1 6 0 852.66 796.64 33.99 o 2 6 0 2025.24 2043.17 83.52 o 3 6 0 194.49 244.43 30.15 o 4 6 0 8036.00 8122.79 154.66 o 5 6 0 2013.40 2064.34 80.64 o 6 6 0 494.94 520.71 44.13 o 7 6 0 1568.84 1602.77 77.29 o 8 6 0 187.82 202.71 40.15 o 9 6 0 551.69 585.19 53.14 o 10 6 0 5.81 26.30 28.56 o 11 6 0 447.28 474.87 66.82 o 12 6 0 614.28 629.76 99.09 o 1 7 0 652.86 664.59 40.15 o 2 7 0 13.84 59.18 27.81 o 3 7 0 1212.17 1283.86 62.46 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107.99 o -2 2 1 2955.95 2880.62 59.57 o -1 2 1 117.23 154.93 14.95 o 0 2 1 756.98 849.83 24.81 o 1 2 1 23030.86 21976.11 174.19 o 2 2 1 31024.08 29978.43 168.17 o 3 2 1 795.47 912.74 68.42 o 4 2 1 1720.66 1740.63 50.67 o 5 2 1 1505.67 1715.56 48.70 o 6 2 1 5623.58 5797.99 181.18 o 7 2 1 350.82 488.62 69.33 o 8 2 1 2981.24 2999.39 119.94 o 9 2 1 95.85 70.51 38.63 o 10 2 1 2037.62 2176.56 115.40 o 11 2 1 997.97 1069.82 86.12 o 12 2 1 737.46 804.83 80.63 o 13 2 1 3879.17 3733.31 163.64 o 14 2 1 4.86 30.54 34.28 o 15 2 1 986.39 998.28 153.33 o -15 3 1 184.05 231.61 58.26 o -14 3 1 43.60 77.86 57.43 o -13 3 1 1654.45 1702.77 118.48 o -12 3 1 34.07 93.33 42.26 o -11 3 1 497.63 526.16 67.69 o -10 3 1 1212.66 1827.36 162.82 o -9 3 1 545.06 654.66 62.96 o -8 3 1 524.10 651.70 60.96 o -7 3 1 1619.75 1733.70 62.44 o -6 3 1 1934.39 1963.36 59.74 o -5 3 1 148.23 173.02 17.49 o -4 3 1 415.93 440.59 25.21 o -3 3 1 3456.73 3715.52 70.47 o -2 3 1 13715.63 14323.63 281.85 o -1 3 1 12150.97 12583.86 162.29 o 0 3 1 3442.99 3451.35 54.02 o 1 3 1 5000.78 5257.56 71.63 o 2 3 1 1375.29 1373.69 31.10 o 3 3 1 112.24 106.19 14.41 o 4 3 1 134.32 153.30 16.80 o 5 3 1 1367.44 1404.76 51.70 o 6 3 1 1282.83 1292.22 52.99 o 7 3 1 2795.56 3018.99 174.37 o 8 3 1 733.72 958.78 112.63 o 9 3 1 2457.53 2575.39 177.13 o 10 3 1 913.92 943.84 122.11 o 11 3 1 291.85 367.39 64.38 o 12 3 1 1022.51 1022.04 90.54 o 13 3 1 5.02 -23.12 36.46 o 14 3 1 264.62 288.16 58.32 o -14 4 1 2263.90 2288.81 150.26 o -13 4 1 68.67 47.87 39.78 o -12 4 1 3959.35 4226.48 257.85 o -11 4 1 345.21 362.71 90.89 o -10 4 1 11247.39 11387.96 314.85 o -9 4 1 906.98 1033.80 80.09 o -8 4 1 5358.85 5367.59 98.05 o -7 4 1 4244.35 4418.95 94.72 o -6 4 1 1373.10 1454.22 58.56 o -5 4 1 15066.38 15512.12 189.27 o -4 4 1 46.97 80.39 14.69 o -3 4 1 16929.92 16673.39 150.75 o -2 4 1 5603.98 5639.30 85.38 o -1 4 1 9664.29 9361.43 114.41 o 0 4 1 1064.93 952.72 29.92 o 1 4 1 15360.08 15494.64 147.35 o 2 4 1 15679.33 15506.70 135.66 o 3 4 1 1000.38 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749.16 55.87 o 9 5 1 1778.37 1774.21 238.70 o 10 5 1 53.95 121.85 44.04 o 11 5 1 316.42 350.44 59.94 o 12 5 1 724.78 793.55 122.28 o 13 5 1 223.65 225.56 56.86 o -12 6 1 628.18 569.86 91.67 o -11 6 1 0.84 -0.17 27.18 o -10 6 1 557.37 583.69 56.43 o -9 6 1 1450.56 1511.47 82.04 o -8 6 1 2274.50 2432.53 98.67 o -7 6 1 91.91 125.52 28.43 o -6 6 1 94.98 117.55 36.81 o -5 6 1 3991.36 3988.41 112.18 o -4 6 1 187.87 186.56 34.17 o -3 6 1 1446.00 1375.16 60.75 o -2 6 1 38.88 25.29 18.36 o -1 6 1 3093.83 3100.84 75.99 o 0 6 1 547.66 536.45 42.70 o 1 6 1 1689.43 1698.53 48.10 o 2 6 1 1303.33 1304.92 42.60 o 3 6 1 942.45 925.79 58.03 o 4 6 1 7419.44 7103.76 118.88 o 5 6 1 47.84 49.95 24.13 o 6 6 1 1197.89 1369.69 75.47 o 7 6 1 325.92 385.88 40.82 o 8 6 1 304.47 361.37 41.74 o 9 6 1 623.63 463.95 64.80 o 10 6 1 423.96 520.15 70.41 o 11 6 1 174.91 214.93 56.34 o 12 6 1 295.37 356.17 66.17 o -10 7 1 205.51 225.54 40.44 o -9 7 1 2655.60 2615.48 140.07 o -8 7 1 358.92 445.18 61.83 o -7 7 1 2492.26 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5914.42 5919.92 99.99 o 6 0 2 5499.75 5318.22 120.23 o 7 0 2 9864.06 10144.21 380.05 o 8 0 2 8012.05 8268.77 216.02 o 9 0 2 16.47 5.34 26.77 o 10 0 2 10616.80 10388.11 214.86 o 11 0 2 164.49 163.05 33.21 o 12 0 2 531.19 543.65 54.96 o 13 0 2 1484.07 1438.78 161.26 o 14 0 2 3662.30 3552.45 264.58 o 15 0 2 1155.92 1342.02 171.61 o -16 1 2 196.61 126.97 118.58 o -15 1 2 17.04 -21.72 51.24 o -14 1 2 206.27 199.52 56.68 o -13 1 2 423.83 439.77 55.39 o -12 1 2 2434.97 2413.61 133.88 o -11 1 2 16.37 26.65 104.86 o -10 1 2 403.90 454.32 64.46 o -9 1 2 3221.81 3245.14 130.12 o -8 1 2 3098.02 3347.95 98.45 o -7 1 2 2465.47 2458.10 79.19 o -6 1 2 4091.11 4554.63 105.96 o -5 1 2 4227.83 4269.13 66.74 o -4 1 2 2953.85 3155.97 57.93 o -3 1 2 4034.94 4018.51 58.24 o -2 1 2 2821.59 2954.82 49.47 o -1 1 2 2871.35 2803.91 40.84 o 0 1 2 6819.23 7127.44 143.93 o 1 1 2 658.20 699.20 26.16 o 2 1 2 11044.68 11257.25 125.17 o 3 1 2 785.02 902.65 56.73 o 4 1 2 1141.32 1104.33 35.78 o 5 1 2 2039.77 2073.22 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