#------------------------------------------------------------------------------ #$Date: 2023-11-01 18:49:54 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287204 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519455.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519455 _cell_angle_alpha 90.000 _cell_angle_beta 94.888 _cell_angle_gamma 90.000 _cell_length_a 13.9258 _cell_length_b 7.9087 _cell_length_c 6.3902 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8231 _cod_data_source_file S09_Pq-I2_C2_m.fcf _cod_data_source_block jw22626 _shelx_title ' jw22626_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.56 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0 279.62 235.90 5.99 o 4 0 0 31527.68 30249.72 1003.87 o 6 0 0 8858.00 8368.89 186.38 o 8 0 0 2795.99 2791.43 72.55 o 10 0 0 7160.19 7145.15 215.92 o 12 0 0 182.82 147.20 12.82 o 14 0 0 1519.01 1373.66 62.89 o 16 0 0 158.75 151.44 38.65 o 1 1 0 1083.24 1064.40 33.52 o 3 1 0 20923.26 19506.17 528.69 o 5 1 0 254.58 238.12 5.56 o 7 1 0 14082.70 13728.00 244.60 o 9 1 0 1517.29 1410.72 28.27 o 11 1 0 2196.43 2143.88 51.45 o 13 1 0 2423.51 2284.47 78.98 o 15 1 0 88.62 79.14 16.16 o 2 2 0 4031.91 3699.71 119.20 o 4 2 0 15773.91 15188.57 319.79 o 6 2 0 12087.45 11717.53 225.96 o 8 2 0 2765.37 2828.95 59.29 o 10 2 0 5636.66 5642.21 121.60 o 12 2 0 14.21 12.77 7.61 o 14 2 0 1588.82 1444.17 52.19 o 16 2 0 260.91 220.16 57.03 o 1 3 0 12058.26 11847.77 323.16 o 3 3 0 15371.48 14853.05 322.95 o 5 3 0 1920.54 2159.21 50.54 o 7 3 0 7637.08 7472.87 168.06 o 9 3 0 1185.96 1129.36 29.15 o 11 3 0 2120.44 2054.67 56.98 o 13 3 0 1321.74 1293.15 42.10 o 15 3 0 91.23 54.95 22.41 o 0 4 0 18647.72 18149.72 698.36 o 2 4 0 2110.65 2026.42 58.42 o 4 4 0 8382.02 8437.10 179.42 o 6 4 0 8331.59 8531.03 181.11 o 8 4 0 1933.08 2034.23 52.48 o 10 4 0 3937.55 3884.39 96.22 o 12 4 0 2.27 10.59 9.29 o 14 4 0 1194.49 1122.32 47.23 o 1 5 0 2903.32 2971.50 98.34 o 3 5 0 8485.65 8423.61 201.07 o 5 5 0 281.71 315.53 14.39 o 7 5 0 5409.93 5336.21 173.82 o 9 5 0 646.62 632.11 24.07 o 11 5 0 1129.10 1104.06 46.04 o 13 5 0 958.80 916.86 35.73 o 0 6 0 15396.13 16296.84 752.99 o 2 6 0 236.39 221.24 12.51 o 4 6 0 5813.50 6075.78 219.78 o 6 6 0 2363.95 2358.07 103.77 o 8 6 0 771.89 793.06 38.69 o 10 6 0 2142.52 2137.51 66.30 o 12 6 0 32.09 27.51 13.39 o 1 7 0 455.93 477.32 21.99 o 3 7 0 3712.37 3692.35 123.36 o 5 7 0 6.43 17.48 8.08 o 7 7 0 2911.22 2988.46 168.69 o 9 7 0 323.85 285.35 28.06 o 11 7 0 457.17 456.25 32.71 o 0 8 0 5487.15 6291.82 253.53 o 2 8 0 143.95 136.73 12.66 o 4 8 0 2272.88 2359.14 92.54 o 6 8 0 1183.47 1190.53 77.49 o 8 8 0 399.27 391.44 73.06 o 1 9 0 737.84 764.44 34.07 o 3 9 0 1396.35 1433.73 52.39 o 5 9 0 95.26 125.96 20.12 o -16 0 1 1214.37 1187.76 70.52 o -14 0 1 0.92 13.83 13.61 o -12 0 1 3083.14 3163.04 110.85 o -10 0 1 2410.70 2389.92 74.82 o -8 0 1 6249.54 6368.16 191.92 o -6 0 1 16334.71 15985.56 476.76 o -4 0 1 18932.69 19770.82 758.48 o -2 0 1 12769.28 11864.02 351.81 o 0 0 1 1387.60 1352.79 52.50 o 2 0 1 18817.65 17895.43 592.35 o 4 0 1 18974.28 18884.07 443.51 o 6 0 1 2353.02 2500.54 57.15 o 8 0 1 6252.44 5889.25 132.41 o 10 0 1 640.52 640.48 23.81 o 12 0 1 2174.30 1896.68 86.28 o 14 0 1 753.23 714.91 47.94 o -15 1 1 351.96 365.23 21.01 o -13 1 1 1718.58 1725.92 53.10 o -11 1 1 322.34 309.04 11.61 o -9 1 1 8432.04 8370.48 178.31 o -7 1 1 1739.80 1830.77 35.59 o -5 1 1 8547.13 7739.74 163.76 o -1 1 1 6380.17 6362.07 149.55 o 3 1 1 2.57 8.23 1.68 o 5 1 1 20193.44 19634.49 348.60 o 7 1 1 4894.96 4952.84 86.51 o 9 1 1 6627.84 6640.04 119.96 o 11 1 1 4094.08 3821.69 83.50 o 13 1 1 142.97 89.92 12.74 o 15 1 1 1393.37 1400.22 110.57 o -16 2 1 858.20 739.03 85.84 o -14 2 1 8.85 5.66 10.10 o -12 2 1 2836.46 2842.29 72.25 o -10 2 1 1334.47 1328.21 33.95 o -8 2 1 2946.55 3006.52 66.11 o -6 2 1 10869.57 10806.36 229.43 o -4 2 1 1243.93 1247.24 31.40 o -2 2 1 28187.69 23515.88 1725.71 o 0 2 1 3477.72 3257.01 109.95 o 2 2 1 26982.34 25381.71 753.88 o 4 2 1 12645.85 12109.81 232.88 o 6 2 1 1679.30 1738.30 32.49 o 8 2 1 8399.39 8079.83 151.01 o 10 2 1 162.90 174.98 8.59 o 12 2 1 2477.73 2245.12 69.07 o 14 2 1 232.22 188.07 37.52 o -15 3 1 393.71 422.37 27.83 o -13 3 1 1302.12 1363.03 40.65 o -11 3 1 120.32 113.58 9.30 o -9 3 1 9153.77 9453.86 213.04 o -7 3 1 596.78 639.26 17.05 o -5 3 1 14044.16 14245.57 359.54 o -3 3 1 8553.25 7937.39 187.72 o -1 3 1 2955.22 2774.73 78.13 o 1 3 1 12989.78 11879.33 356.23 o 3 3 1 1018.44 1169.43 29.95 o 5 3 1 14580.81 14914.20 314.81 o 7 3 1 2935.63 2910.84 64.11 o 9 3 1 3074.76 2989.14 74.54 o 11 3 1 3336.53 3176.22 84.67 o 13 3 1 4.92 6.89 15.82 o 15 3 1 1837.57 1925.38 110.67 o -14 4 1 5.84 2.74 11.43 o -12 4 1 1953.78 1989.50 61.07 o -10 4 1 743.00 756.25 23.78 o -8 4 1 1547.56 1561.84 39.13 o -6 4 1 6799.89 7219.75 172.95 o -4 4 1 221.95 181.64 7.72 o -2 4 1 16818.10 15511.62 390.79 o 0 4 1 2488.10 2306.26 58.19 o 2 4 1 16251.98 16546.62 389.05 o 4 4 1 6595.56 6299.98 142.47 o 6 4 1 1334.99 1450.20 38.18 o 8 4 1 5649.61 5570.97 135.27 o 10 4 1 57.06 47.94 8.77 o 12 4 1 1884.25 1778.66 55.16 o 14 4 1 79.36 84.28 25.31 o -13 5 1 835.03 825.19 33.01 o -11 5 1 133.32 99.97 11.36 o -9 5 1 4237.70 4396.03 143.95 o -7 5 1 435.78 467.12 17.09 o -5 5 1 5326.42 5208.46 159.29 o -3 5 1 7875.85 7961.88 203.75 o -1 5 1 2424.62 2325.73 63.16 o 1 5 1 9997.48 10148.14 241.88 o 3 5 1 80.01 104.99 8.52 o 5 5 1 7574.15 8634.97 428.32 o 7 5 1 1894.76 1973.31 72.11 o 9 5 1 2242.42 2294.98 68.77 o 11 5 1 1952.90 1862.18 58.37 o 13 5 1 19.00 16.95 14.98 o -12 6 1 1002.56 1034.74 41.81 o -10 6 1 786.80 718.17 27.97 o -8 6 1 1491.81 1423.08 68.93 o -6 6 1 4226.48 4305.32 179.57 o -4 6 1 1332.41 1359.65 65.18 o -2 6 1 4855.78 5138.49 233.43 o 0 6 1 760.77 701.43 21.62 o 2 6 1 4265.00 4690.08 114.82 o 4 6 1 4329.29 4207.14 222.99 o 6 6 1 657.62 717.02 30.31 o 8 6 1 2376.83 2474.34 90.11 o 10 6 1 137.95 122.22 17.68 o 12 6 1 797.38 747.15 36.73 o -11 7 1 88.12 74.77 16.61 o -9 7 1 1538.30 1473.70 57.86 o -7 7 1 283.21 267.27 14.78 o -5 7 1 1496.26 1465.54 80.09 o -3 7 1 5438.83 5668.19 171.15 o -1 7 1 1306.95 1368.41 55.57 o 1 7 1 5774.87 5930.47 155.31 o 3 7 1 2.23 5.09 8.95 o 5 7 1 3473.20 3682.26 141.10 o 7 7 1 975.95 864.84 50.16 o 9 7 1 1489.13 1414.73 50.69 o 11 7 1 876.26 725.46 76.04 o -8 8 1 570.73 522.92 43.17 o -6 8 1 1696.94 1578.69 86.24 o -4 8 1 401.46 353.73 66.26 o -2 8 1 2289.87 2283.97 105.59 o 0 8 1 325.97 325.96 16.87 o 2 8 1 1982.53 2231.16 100.82 o 4 8 1 1566.42 1696.70 85.47 o 6 8 1 246.10 282.67 32.02 o 8 8 1 1024.65 1068.16 65.62 o -5 9 1 1113.98 935.99 77.78 o -3 9 1 918.93 874.64 62.78 o -1 9 1 346.40 358.36 27.62 o 1 9 1 1462.72 1473.19 53.57 o 3 9 1 39.03 28.90 18.41 o 5 9 1 1427.41 1159.22 325.66 o -16 0 2 30.94 2.20 20.92 o -14 0 2 1149.58 1232.61 71.01 o -12 0 2 1163.36 1322.05 53.82 o -10 0 2 1136.18 1213.50 46.31 o -8 0 2 2842.76 2942.97 113.67 o -6 0 2 2537.56 3021.97 103.83 o -4 0 2 15340.08 15193.38 584.24 o -2 0 2 9472.05 8953.73 344.39 o 0 0 2 15952.68 14289.20 453.03 o 2 0 2 21660.66 19298.43 1870.79 o 4 0 2 21.44 69.41 5.59 o 6 0 2 23105.36 23774.30 707.85 o 8 0 2 1608.43 1665.05 48.72 o 10 0 2 4629.30 4648.04 159.46 o 12 0 2 1521.41 1463.94 63.50 o 14 0 2 309.03 256.59 33.11 o -15 1 2 865.02 866.77 34.16 o -13 1 2 53.22 44.14 9.61 o -11 1 2 4422.98 4696.73 132.49 o -9 1 2 1576.83 1724.30 43.20 o -7 1 2 15735.79 16780.78 354.33 o -5 1 2 9188.75 8842.12 208.91 o -3 1 2 5155.96 4999.10 118.58 o -1 1 2 28255.41 25468.48 975.43 o 1 1 2 709.50 668.51 18.65 o 3 1 2 19333.53 19352.87 487.41 o 5 1 2 2509.18 2236.73 46.93 o 7 1 2 3790.88 3824.98 78.80 o 9 1 2 5355.16 5169.75 111.58 o 11 1 2 109.13 86.46 10.97 o 13 1 2 2305.35 1433.71 687.33 o 15 1 2 278.41 213.51 60.83 o -16 2 2 23.10 1.82 18.54 o -14 2 2 808.07 784.03 68.10 o -12 2 2 1646.87 1814.96 51.82 o -10 2 2 976.45 1003.51 28.73 o -8 2 2 6451.62 6907.07 165.91 o -6 2 2 33.11 60.29 4.98 o -4 2 2 13428.32 13221.21 311.64 o -2 2 2 2657.08 2470.71 59.58 o 0 2 2 9012.31 8421.25 212.34 o 2 2 2 17666.48 17700.72 415.65 o 4 2 2 659.57 675.55 19.80 o 6 2 2 13394.22 13668.13 275.61 o 8 2 2 1039.50 1008.58 24.59 o 10 2 2 2046.58 1908.13 53.78 o 12 2 2 2303.63 2167.04 90.98 o 14 2 2 235.68 188.29 25.20 o -15 3 2 762.39 724.83 51.53 o -13 3 2 184.71 195.78 14.71 o -11 3 2 2587.40 2721.14 69.62 o -9 3 2 448.10 494.90 17.31 o -7 3 2 5008.97 5331.38 129.12 o -5 3 2 9814.64 9595.70 227.63 o -3 3 2 1337.64 1273.75 34.85 o -1 3 2 28926.48 28337.26 709.76 o 1 3 2 237.95 189.27 9.47 o 3 3 2 13065.28 13211.17 503.06 o 5 3 2 4582.56 4590.91 104.88 o 7 3 2 3804.72 4124.56 148.17 o 9 3 2 6345.92 6496.73 199.97 o 11 3 2 819.51 764.00 28.62 o 13 3 2 1392.85 1255.81 57.73 o -14 4 2 513.89 551.94 25.95 o -12 4 2 1313.08 1366.71 41.33 o -10 4 2 676.84 716.16 24.59 o -8 4 2 5088.72 5540.69 134.86 o -6 4 2 0.17 13.67 5.85 o -4 4 2 8841.42 8473.52 216.30 o -2 4 2 1227.70 1072.78 35.02 o 0 4 2 4289.94 3733.17 98.39 o 2 4 2 9712.69 9517.53 213.43 o 4 4 2 385.35 351.00 16.84 o 6 4 2 7865.12 8095.27 207.96 o 8 4 2 590.78 568.98 25.35 o 10 4 2 949.60 957.27 33.84 o 12 4 2 1975.27 1545.95 227.70 o 14 4 2 145.91 128.68 31.03 o -13 5 2 48.52 32.60 13.13 o -11 5 2 1797.80 1967.75 65.31 o -9 5 2 475.32 506.05 18.76 o -7 5 2 4557.38 4553.16 144.12 o -5 5 2 4206.90 4035.51 116.40 o -3 5 2 1256.76 1257.01 34.21 o -1 5 2 11750.50 11668.00 277.67 o 1 5 2 224.24 207.43 8.90 o 3 5 2 7721.36 8478.39 290.24 o 5 5 2 2006.07 2159.79 60.12 o 7 5 2 1848.92 2042.86 57.69 o 9 5 2 3028.38 2912.04 95.33 o 11 5 2 170.38 162.32 17.72 o 13 5 2 1025.10 971.15 67.64 o -12 6 2 422.68 433.76 24.43 o -10 6 2 394.36 413.02 22.11 o -8 6 2 1333.89 1276.57 54.95 o -6 6 2 295.55 310.86 15.29 o -4 6 2 4415.83 4409.02 170.54 o -2 6 2 1902.70 1899.93 53.99 o 0 6 2 3435.71 3506.94 82.88 o 2 6 2 4815.87 5015.16 144.63 o 4 6 2 90.34 140.29 12.30 o 6 6 2 5460.82 5876.27 218.43 o 8 6 2 389.11 361.77 20.16 o 10 6 2 1396.96 1376.41 63.67 o 12 6 2 534.84 436.86 61.46 o -11 7 2 1043.78 847.08 91.56 o -9 7 2 404.05 384.86 21.06 o -7 7 2 3297.83 3487.28 249.85 o -5 7 2 1505.64 1458.30 73.76 o -3 7 2 912.39 864.71 41.04 o -1 7 2 3986.51 4030.86 125.10 o 1 7 2 106.92 105.78 11.19 o 3 7 2 3547.89 3659.99 173.58 o 5 7 2 560.28 640.01 25.91 o 7 7 2 645.73 699.12 39.59 o 9 7 2 1066.85 1063.12 68.26 o -8 8 2 669.21 839.91 73.49 o -6 8 2 69.38 58.42 14.22 o -4 8 2 1791.64 1742.91 54.26 o -2 8 2 683.33 729.15 53.30 o 0 8 2 1212.75 1197.94 49.14 o 2 8 2 2142.24 2264.21 83.90 o 4 8 2 40.65 70.83 13.96 o 6 8 2 2323.03 2340.44 203.98 o -3 9 2 169.05 148.70 24.01 o -1 9 2 2161.76 1844.52 90.79 o 1 9 2 16.94 -25.66 25.66 o 3 9 2 1243.95 1161.30 62.57 o -16 0 3 301.09 276.99 37.39 o -14 0 3 827.59 826.75 52.40 o -12 0 3 40.74 50.99 13.99 o -10 0 3 8054.19 9218.83 360.42 o -8 0 3 141.58 163.29 12.22 o -6 0 3 11184.04 11496.65 444.87 o -4 0 3 5627.71 5628.16 219.47 o -2 0 3 6493.07 6335.33 244.72 o 0 0 3 22526.74 21465.31 714.15 o 2 0 3 3384.61 3758.86 128.78 o 4 0 3 16540.81 18505.94 699.13 o 6 0 3 1124.79 1132.97 43.49 o 8 0 3 3858.84 3697.65 129.31 o 10 0 3 3449.78 3091.71 111.34 o 12 0 3 59.71 24.75 14.06 o 14 0 3 1676.37 1479.71 136.55 o -15 1 3 1.41 1.23 13.31 o -13 1 3 1523.30 1708.47 53.12 o -11 1 3 102.45 114.15 10.21 o -9 1 3 1691.42 1841.08 47.61 o -7 1 3 5147.28 5640.67 134.10 o -5 1 3 828.90 859.73 23.87 o -3 1 3 15489.90 14887.10 375.72 o -1 1 3 1401.11 1344.84 36.12 o 1 1 3 7536.36 7057.89 179.70 o 3 1 3 10711.21 10914.65 243.67 o 5 1 3 1599.37 1692.38 42.03 o 7 1 3 7318.20 7451.94 178.67 o 9 1 3 2.03 6.70 6.56 o 11 1 3 3095.40 2770.64 80.85 o 13 1 3 265.76 253.72 20.26 o -14 2 3 650.87 677.99 26.61 o -12 2 3 238.15 311.79 17.89 o -10 2 3 4344.59 5053.21 123.67 o -8 2 3 251.70 269.67 12.57 o -6 2 3 6630.97 6829.53 175.34 o -4 2 3 6877.10 7133.75 196.31 o -2 2 3 5387.44 5374.43 128.06 o 0 2 3 14165.62 13910.13 414.91 o 2 2 3 436.30 498.01 15.14 o 4 2 3 14482.68 15861.23 375.82 o 6 2 3 3006.51 3157.93 73.76 o 8 2 3 6247.87 6251.24 174.88 o 10 2 3 2833.91 2849.41 91.30 o 12 2 3 235.80 208.39 18.55 o 14 2 3 1146.55 1025.77 95.68 o -15 3 3 8.35 31.85 21.23 o -13 3 3 980.59 1038.21 62.54 o -11 3 3 576.63 605.38 21.19 o -9 3 3 2395.60 2610.09 72.06 o -7 3 3 4841.10 5218.65 135.78 o -5 3 3 2059.76 2189.33 54.88 o -3 3 3 9822.07 9469.43 268.51 o -1 3 3 993.15 888.46 30.39 o 1 3 3 9334.37 9164.56 227.23 o 3 3 3 5170.82 5673.50 144.53 o 5 3 3 2426.30 2679.76 67.51 o 7 3 3 2146.42 2187.48 60.37 o 9 3 3 223.14 230.89 15.69 o 11 3 3 1782.38 1807.06 78.53 o 13 3 3 549.61 541.55 37.97 o -14 4 3 437.89 403.89 28.45 o -12 4 3 240.06 242.26 15.11 o -10 4 3 2551.76 2714.56 74.23 o -8 4 3 168.24 188.35 13.72 o -6 4 3 3716.33 3798.34 108.51 o -4 4 3 5133.33 5384.37 164.55 o -2 4 3 3247.84 3211.44 91.64 o 0 4 3 9369.06 9576.09 263.56 o 2 4 3 141.08 182.68 8.64 o 4 4 3 9153.58 9948.49 329.43 o 6 4 3 2685.30 2818.26 97.31 o 8 4 3 5331.66 5613.02 159.81 o 10 4 3 1931.23 2035.20 69.29 o 12 4 3 287.11 217.64 21.81 o -13 5 3 692.90 692.27 44.90 o -11 5 3 147.80 131.28 12.71 o -9 5 3 986.78 1021.74 33.17 o -7 5 3 2620.21 2521.75 143.97 o -5 5 3 648.30 655.20 35.58 o -3 5 3 6294.23 5931.21 175.52 o -1 5 3 478.61 457.21 19.18 o 1 5 3 4424.01 4514.42 107.44 o 3 5 3 3751.00 3904.14 142.06 o 5 5 3 1044.86 1169.26 50.41 o 7 5 3 2432.86 2692.40 80.85 o 9 5 3 25.70 31.51 11.00 o 11 5 3 1301.57 1225.75 60.40 o -12 6 3 24.81 -13.31 43.72 o -10 6 3 2352.50 2374.09 81.34 o -8 6 3 40.45 34.89 11.02 o -6 6 3 2947.32 2829.11 117.89 o -4 6 3 1583.44 1521.73 55.17 o -2 6 3 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