#------------------------------------------------------------------------------ #$Date: 2017-01-14 04:46:09 +0200 (Sat, 14 Jan 2017) $ #$Revision: 190496 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/50/1545040.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_1545040 _cell_angle_alpha 90.000 _cell_angle_beta 116.194 _cell_angle_gamma 90.000 _cell_length_a 19.3473 _cell_length_b 9.9623 _cell_length_c 18.5845 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8556 _cod_data_source_file su4115Isup2.hkl _cod_data_source_block I _shelx_title ' iy.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.38 _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 1098.89 1349.81 99.32 o 4 0 0 44362.67 43993.23 3051.27 o 6 0 0 17.03 45.70 8.79 o 8 0 0 4386.07 5018.04 260.45 o 10 0 0 41.35 24.61 36.03 o 12 0 0 1745.05 1662.68 62.29 o 14 0 0 6028.84 6271.76 268.22 o 16 0 0 1374.11 1498.00 62.03 o 18 0 0 700.65 663.57 38.30 o 1 1 0 4966.67 3811.24 189.55 o 3 1 0 2055.62 2420.43 99.28 o 5 1 0 29094.49 34242.77 1274.91 o 7 1 0 2426.12 2735.91 89.33 o 9 1 0 2214.76 2234.70 103.96 o 11 1 0 9672.16 9194.55 234.38 o 13 1 0 734.10 889.25 28.87 o 15 1 0 1201.64 1137.35 34.13 o 17 1 0 639.28 689.23 22.54 o 19 1 0 1484.28 1542.30 64.77 o 0 2 0 4605.20 5604.02 842.34 o 2 2 0 19.27 51.29 11.43 o 4 2 0 1523.30 1684.73 79.68 o 6 2 0 7082.58 8032.05 432.29 o 8 2 0 12092.74 11674.68 590.53 o 10 2 0 3939.56 3452.44 82.83 o 12 2 0 1009.03 998.22 27.98 o 14 2 0 209.97 228.25 9.59 o 16 2 0 301.05 326.64 12.51 o 18 2 0 118.17 122.00 8.24 o 1 3 0 27030.86 23247.05 1212.31 o 3 3 0 2526.73 2443.71 215.77 o 5 3 0 9546.68 7827.53 323.02 o 7 3 0 1197.66 1264.57 106.30 o 9 3 0 1817.80 1577.96 39.11 o 11 3 0 80.95 107.49 5.23 o 13 3 0 1053.04 934.24 28.32 o 15 3 0 841.77 828.67 43.30 o 17 3 0 0.63 6.11 3.61 o 19 3 0 8.14 13.89 4.38 o 0 4 0 12497.23 9283.71 659.09 o 2 4 0 513.92 475.38 33.87 o 4 4 0 650.33 597.94 36.34 o 6 4 0 8394.23 6635.14 193.62 o 8 4 0 3255.74 2894.26 63.21 o 10 4 0 4500.68 4159.94 105.61 o 12 4 0 3.09 4.96 3.16 o 14 4 0 1731.62 1730.57 63.70 o 16 4 0 6.02 12.98 4.88 o 18 4 0 138.71 145.04 10.39 o 1 5 0 2233.54 1814.62 103.47 o 3 5 0 16196.10 13954.05 436.44 o 5 5 0 6783.42 5411.39 136.60 o 7 5 0 803.17 727.18 20.47 o 9 5 0 669.22 610.43 18.15 o 11 5 0 1467.01 1428.18 45.86 o 13 5 0 8.79 16.06 5.63 o 15 5 0 62.37 47.82 8.25 o 17 5 0 720.47 741.06 33.64 o 0 6 0 8166.31 5672.85 246.19 o 2 6 0 2805.65 2515.83 67.58 o 4 6 0 4008.29 3405.92 90.59 o 6 6 0 3174.53 2908.78 70.18 o 8 6 0 302.01 269.07 9.60 o 10 6 0 712.91 681.01 20.30 o 12 6 0 1108.71 1063.63 35.78 o 14 6 0 576.80 604.55 22.20 o 16 6 0 506.65 553.68 26.20 o 1 7 0 543.04 556.93 16.83 o 3 7 0 2618.75 2290.62 58.18 o 5 7 0 7691.46 6994.98 173.16 o 7 7 0 1.14 15.79 5.69 o 9 7 0 1663.46 1739.74 57.21 o 11 7 0 390.45 430.03 15.28 o 13 7 0 232.42 234.59 17.92 o 15 7 0 158.23 161.22 10.40 o 0 8 0 915.28 881.79 39.56 o 2 8 0 11.82 15.10 2.61 o 4 8 0 2419.51 2248.73 66.55 o 6 8 0 1547.60 1417.95 40.09 o 8 8 0 1280.14 1236.08 37.96 o 10 8 0 1534.89 1660.02 49.92 o 12 8 0 21.71 23.43 4.09 o 14 8 0 464.17 420.70 17.32 o 1 9 0 29.21 24.64 3.49 o 3 9 0 77.17 76.15 5.31 o 5 9 0 2261.89 2130.66 58.78 o 7 9 0 1794.96 1791.02 53.52 o 9 9 0 771.54 778.45 24.80 o 11 9 0 349.10 356.15 13.82 o 0 10 0 2715.07 2397.76 86.55 o 2 10 0 1.32 6.70 3.32 o 4 10 0 122.74 124.16 7.10 o 6 10 0 264.61 263.86 10.83 o 8 10 0 15.74 15.96 3.69 o 10 10 0 78.95 64.32 7.13 o 1 11 0 918.23 678.66 24.72 o 3 11 0 23.48 27.44 4.13 o 5 11 0 192.24 177.70 10.20 o -19 1 1 1090.90 1163.28 43.16 o -17 1 1 112.47 106.65 6.62 o -15 1 1 531.74 527.10 21.49 o -13 1 1 1946.63 2041.49 54.46 o -11 1 1 7.55 53.79 3.81 o -9 1 1 11055.45 13148.86 935.88 o -7 1 1 1.99 39.32 8.34 o -5 1 1 6152.63 5772.39 413.48 o -3 1 1 12049.85 14524.77 914.26 o -1 1 1 6725.19 6403.09 257.89 o 1 1 1 5065.49 5310.97 258.51 o 3 1 1 2400.09 3027.33 203.07 o 5 1 1 8651.09 10875.64 437.69 o 7 1 1 7828.95 9915.58 352.87 o 9 1 1 3073.21 3316.17 86.37 o 11 1 1 1509.97 1567.60 42.21 o 13 1 1 1364.77 1422.48 39.11 o 15 1 1 52.06 49.22 4.07 o 17 1 1 83.98 75.40 6.35 o 19 1 1 1.70 2.64 3.55 o -20 2 1 8.72 10.13 5.26 o -18 2 1 870.42 905.15 31.09 o -16 2 1 219.00 248.47 11.77 o -14 2 1 384.95 413.79 13.74 o -12 2 1 1317.64 1263.45 34.69 o -10 2 1 5.73 9.27 3.40 o -8 2 1 69.15 132.00 34.72 o -6 2 1 159.61 119.53 12.06 o -4 2 1 4395.56 4948.74 206.72 o -2 2 1 2861.32 2135.22 153.76 o 0 2 1 5966.06 5642.58 282.77 o 2 2 1 464.37 567.28 23.51 o 4 2 1 27574.97 31769.65 898.06 o 6 2 1 847.98 1148.32 44.24 o 8 2 1 21917.16 22614.07 788.43 o 10 2 1 47.12 42.04 9.23 o 12 2 1 547.22 584.06 17.53 o 14 2 1 432.65 438.71 16.77 o 16 2 1 630.26 615.51 35.90 o 18 2 1 1.89 6.43 3.39 o -19 3 1 750.04 726.99 32.95 o -17 3 1 339.34 372.59 19.32 o -15 3 1 135.04 143.74 7.79 o -13 3 1 170.38 178.95 8.69 o -11 3 1 5.33 7.20 4.69 o -9 3 1 99.88 111.95 5.36 o -7 3 1 2320.19 2137.05 137.94 o -5 3 1 6173.29 6149.92 429.25 o -3 3 1 2150.91 1954.12 103.16 o -1 3 1 526.68 452.79 29.83 o 1 3 1 1913.95 2201.44 164.31 o 3 3 1 53.44 35.64 7.46 o 5 3 1 3145.18 3046.04 112.87 o 7 3 1 235.00 260.77 18.54 o 9 3 1 2458.26 2306.33 56.32 o 11 3 1 212.11 228.11 7.84 o 13 3 1 1170.80 1125.16 44.61 o 15 3 1 1106.08 1050.41 45.28 o 17 3 1 83.38 94.04 10.91 o 19 3 1 55.97 82.62 13.18 o -18 4 1 1.37 6.71 4.10 o -16 4 1 791.56 806.32 37.69 o -14 4 1 251.24 219.87 12.44 o -12 4 1 1460.28 1352.97 37.02 o -10 4 1 655.33 629.27 18.57 o -8 4 1 5362.67 4620.47 104.33 o -6 4 1 14.13 21.03 4.20 o -4 4 1 5620.03 4829.40 210.73 o -2 4 1 1161.64 880.58 53.75 o 0 4 1 19636.75 17621.02 873.42 o 2 4 1 238.46 221.72 20.48 o 4 4 1 7.77 13.63 6.84 o 6 4 1 4.03 11.90 2.27 o 8 4 1 1392.66 1279.74 30.56 o 10 4 1 1908.15 2004.72 52.90 o 12 4 1 2764.71 2888.68 84.13 o 14 4 1 365.27 418.60 19.18 o 16 4 1 455.18 498.61 24.50 o 18 4 1 206.63 200.90 11.96 o -17 5 1 32.62 35.24 5.65 o -15 5 1 154.07 153.62 9.68 o -13 5 1 7.89 11.13 4.50 o -11 5 1 1284.07 1278.67 35.51 o -9 5 1 579.23 492.90 14.17 o -7 5 1 8.99 9.79 3.67 o -5 5 1 4343.46 3849.74 131.07 o -3 5 1 63.04 31.56 6.01 o -1 5 1 12082.82 11256.85 565.48 o 1 5 1 49.30 14.88 9.00 o 3 5 1 441.86 422.43 16.49 o 5 5 1 58.20 47.41 3.99 o 7 5 1 2439.13 2169.47 56.61 o 9 5 1 383.64 423.89 14.44 o 11 5 1 1802.15 1792.97 64.13 o 13 5 1 255.73 249.34 11.35 o 15 5 1 226.69 246.63 12.84 o 17 5 1 552.41 562.05 26.03 o -16 6 1 6.69 9.55 3.98 o -14 6 1 40.43 39.00 4.56 o -12 6 1 1126.70 1138.92 37.96 o -10 6 1 108.18 111.68 6.03 o -8 6 1 69.27 63.38 4.34 o -6 6 1 166.09 177.96 6.29 o -4 6 1 196.18 219.76 7.39 o -2 6 1 189.24 244.41 10.37 o 0 6 1 26.76 32.74 3.86 o 2 6 1 74.70 89.81 4.33 o 4 6 1 59.27 47.89 3.27 o 6 6 1 5.09 13.10 3.10 o 8 6 1 3398.21 3331.00 91.91 o 10 6 1 671.12 697.94 20.88 o 12 6 1 847.29 784.36 27.43 o 14 6 1 377.74 368.24 23.38 o 16 6 1 68.50 100.79 9.89 o -15 7 1 603.31 658.21 36.41 o -13 7 1 2790.69 2853.95 91.87 o -11 7 1 946.16 1063.86 36.38 o -9 7 1 2266.91 2270.59 73.57 o -7 7 1 901.18 953.39 25.94 o -5 7 1 915.85 1025.66 27.49 o -3 7 1 482.16 482.13 14.16 o -1 7 1 1.20 6.95 3.06 o 1 7 1 5199.18 4810.48 119.48 o 3 7 1 4305.45 3808.24 95.43 o 5 7 1 353.44 329.12 10.68 o 7 7 1 91.02 94.23 6.78 o 9 7 1 241.05 290.00 13.43 o 11 7 1 1614.02 1567.09 47.17 o 13 7 1 485.26 459.85 34.11 o 15 7 1 1.05 5.78 4.22 o -14 8 1 66.90 78.02 5.97 o -12 8 1 492.24 532.00 19.55 o -10 8 1 1304.45 1311.20 39.99 o -8 8 1 290.85 236.20 10.14 o -6 8 1 40.93 35.10 3.49 o -4 8 1 3.85 9.09 2.75 o -2 8 1 2.06 9.18 2.71 o 0 8 1 369.94 370.21 12.60 o 2 8 1 840.60 820.37 21.33 o 4 8 1 2210.46 2033.64 60.27 o 6 8 1 2969.60 2735.44 69.71 o 8 8 1 1039.85 1017.67 31.92 o 10 8 1 2359.80 2442.01 71.88 o 12 8 1 12.08 14.47 3.64 o 14 8 1 410.04 354.78 22.81 o -13 9 1 784.68 694.90 52.73 o -11 9 1 0.24 6.44 2.95 o -9 9 1 828.62 834.09 26.42 o -7 9 1 14.39 18.71 3.43 o -5 9 1 669.95 645.27 25.31 o -3 9 1 877.13 738.00 19.69 o -1 9 1 149.73 121.06 5.79 o 1 9 1 32.10 21.92 3.45 o 3 9 1 1874.05 1704.85 51.29 o 5 9 1 29.09 29.63 3.75 o 7 9 1 229.58 215.97 9.93 o 9 9 1 2273.49 2194.63 70.75 o 11 9 1 90.74 68.07 5.06 o -10 10 1 3.78 -1.28 3.14 o -8 10 1 346.67 351.21 15.47 o -6 10 1 42.40 35.23 3.89 o -4 10 1 348.35 289.73 11.87 o -2 10 1 127.86 124.03 6.40 o 0 10 1 2000.60 1798.82 46.60 o 2 10 1 20.25 12.96 3.98 o 4 10 1 7.59 16.57 3.88 o 6 10 1 26.25 31.54 4.04 o 8 10 1 105.37 91.27 9.23 o -7 11 1 54.05 55.37 12.30 o -5 11 1 551.86 445.26 19.36 o -3 11 1 79.03 80.64 6.94 o -1 11 1 51.89 36.67 4.43 o 1 11 1 11.42 8.29 5.18 o 3 11 1 471.92 428.62 19.03 o 5 11 1 169.62 154.47 13.89 o -20 0 2 459.04 454.93 26.42 o -18 0 2 3.61 2.05 4.44 o -16 0 2 1296.31 1252.25 53.51 o -14 0 2 155.59 126.02 17.38 o -12 0 2 1630.06 1845.59 97.41 o -10 0 2 12249.79 10452.13 807.18 o -8 0 2 18327.64 21620.45 1530.86 o -2 0 2 1392.34 1643.96 68.84 o 0 0 2 24172.94 31281.85 1697.23 o 2 0 2 8902.29 11601.64 702.70 o 4 0 2 31913.05 38765.65 1900.90 o 6 0 2 12073.85 13425.01 545.97 o 8 0 2 8339.07 10087.07 743.19 o 10 0 2 733.50 749.51 42.44 o 12 0 2 8418.57 8555.96 298.67 o 14 0 2 1046.90 991.40 42.46 o 16 0 2 0.93 10.55 4.97 o 18 0 2 30.97 38.67 9.67 o -19 1 2 301.79 356.03 16.30 o -17 1 2 4.62 3.88 5.57 o -15 1 2 1178.59 1165.22 32.99 o -13 1 2 6398.49 6498.97 163.61 o -11 1 2 119.43 128.26 8.15 o -9 1 2 10170.00 13574.82 1236.92 o -7 1 2 14478.26 14082.28 568.98 o -3 1 2 32617.38 34821.45 1779.75 o -1 1 2 13002.73 12846.77 576.77 o 1 1 2 521.39 486.61 21.50 o 3 1 2 946.70 1212.52 73.30 o 5 1 2 6247.08 7121.40 306.57 o 7 1 2 1612.45 2176.61 86.91 o 9 1 2 18612.04 17687.44 408.49 o 11 1 2 2667.78 2428.97 58.21 o 13 1 2 222.14 232.22 9.16 o 15 1 2 14.92 16.73 3.07 o 17 1 2 274.83 317.28 16.94 o 19 1 2 61.16 55.19 8.24 o -20 2 2 31.26 25.93 6.84 o -18 2 2 626.28 634.53 22.86 o -16 2 2 65.62 66.17 4.89 o -14 2 2 1746.50 1719.38 47.97 o -12 2 2 1532.70 1416.89 38.42 o -10 2 2 1883.33 1599.52 49.10 o -8 2 2 192.52 181.14 15.69 o -6 2 2 9374.42 9097.78 491.06 o -4 2 2 11597.83 10973.71 593.39 o -2 2 2 6839.70 6583.74 464.53 o 0 2 2 81107.02 74096.16 4930.46 o 2 2 2 3970.62 3872.18 138.10 o 4 2 2 12217.36 14929.85 466.77 o 6 2 2 3165.61 3353.40 145.16 o 8 2 2 2222.66 2126.01 49.70 o 10 2 2 608.71 602.32 17.64 o 12 2 2 822.53 876.50 24.96 o 14 2 2 4802.89 4791.52 142.28 o 16 2 2 441.45 533.11 31.75 o 18 2 2 315.48 339.18 17.00 o -19 3 2 3.88 -3.21 4.21 o -17 3 2 383.60 422.06 27.82 o -15 3 2 4378.25 4141.41 131.74 o -13 3 2 871.93 781.75 21.34 o -11 3 2 4408.64 3984.88 90.16 o -9 3 2 583.53 504.71 16.19 o -7 3 2 758.64 608.11 36.13 o -5 3 2 960.52 758.65 40.96 o -3 3 2 389.20 386.92 18.32 o -1 3 2 20975.41 20055.80 813.11 o 1 3 2 22120.80 22115.27 1544.93 o 3 3 2 18885.77 17095.44 600.04 o 5 3 2 16449.36 15399.28 542.07 o 7 3 2 825.84 760.55 20.11 o 9 3 2 254.27 363.95 10.80 o 11 3 2 137.73 118.11 6.43 o 13 3 2 289.14 316.47 20.18 o 15 3 2 1251.46 1407.64 52.49 o 17 3 2 38.59 40.13 6.77 o -18 4 2 282.25 287.95 34.63 o -16 4 2 23.72 29.94 5.38 o -14 4 2 1039.84 974.16 40.68 o -12 4 2 1.72 11.56 4.87 o -10 4 2 6292.12 5426.14 137.02 o -8 4 2 525.52 487.88 13.16 o -6 4 2 92.40 114.36 22.45 o -4 4 2 29379.41 24655.46 1219.52 o -2 4 2 291.12 275.52 23.92 o 0 4 2 10319.37 9275.71 465.73 o 2 4 2 2660.85 2462.82 139.90 o 4 4 2 5734.80 4801.41 206.41 o 6 4 2 7917.67 6912.24 172.83 o 8 4 2 3334.75 3184.99 76.76 o 10 4 2 1822.31 1885.71 55.73 o 12 4 2 312.02 342.25 20.74 o 14 4 2 144.12 153.17 15.80 o 16 4 2 250.92 232.15 31.59 o 18 4 2 998.25 989.55 73.83 o -19 5 2 387.12 374.41 33.40 o -17 5 2 96.84 106.83 9.53 o -15 5 2 2713.92 2700.08 95.85 o -13 5 2 14.19 22.14 3.61 o -11 5 2 2872.84 2829.49 73.94 o -9 5 2 409.76 334.21 10.40 o -7 5 2 406.87 359.53 9.84 o -5 5 2 15838.55 12909.00 451.10 o -3 5 2 1543.59 1361.10 66.66 o -1 5 2 0.62 7.37 8.01 o 1 5 2 7985.32 6893.76 286.10 o 3 5 2 2261.78 2130.48 56.11 o 5 5 2 97.87 73.03 4.04 o 7 5 2 633.14 624.30 19.67 o 9 5 2 3308.62 3174.04 81.76 o 11 5 2 3931.98 3895.09 132.05 o 13 5 2 32.78 33.39 4.28 o 15 5 2 91.23 82.32 8.67 o 17 5 2 6.04 10.22 4.86 o -18 6 2 179.72 162.66 12.64 o -16 6 2 15.31 13.74 5.77 o -14 6 2 72.27 99.01 18.23 o -12 6 2 4370.85 4642.17 151.91 o -10 6 2 14377.04 14632.84 361.93 o -8 6 2 9691.49 9359.74 246.97 o -6 6 2 166.55 174.18 6.61 o -4 6 2 1101.11 1078.09 38.95 o -2 6 2 4552.51 3686.18 98.23 o 0 6 2 6359.76 5437.22 144.08 o 2 6 2 2369.06 1991.48 52.03 o 4 6 2 1236.21 1149.48 31.70 o 6 6 2 4659.29 4350.22 110.56 o 8 6 2 22.21 25.59 6.48 o 10 6 2 5.41 9.35 5.43 o 12 6 2 2277.59 2196.31 75.97 o 14 6 2 1843.31 1919.67 69.53 o 16 6 2 9.59 11.95 4.39 o -17 7 2 210.17 192.34 18.02 o -15 7 2 1533.18 1489.97 48.72 o -13 7 2 365.64 378.77 15.43 o -11 7 2 410.12 410.56 14.96 o -9 7 2 22.78 25.51 3.39 o -7 7 2 393.74 389.47 12.27 o -5 7 2 4199.87 4353.57 116.50 o -3 7 2 131.77 130.96 6.18 o -1 7 2 751.22 755.52 21.95 o 1 7 2 2742.99 2419.25 61.17 o 3 7 2 3.25 21.50 2.85 o 5 7 2 7019.98 6297.64 155.88 o 7 7 2 2888.08 2646.82 108.93 o 9 7 2 43.02 41.06 9.29 o 11 7 2 593.05 641.29 23.09 o 13 7 2 6.50 8.86 3.35 o 15 7 2 0.01 0.88 5.27 o -14 8 2 221.97 269.41 12.67 o -12 8 2 463.00 454.39 17.33 o -10 8 2 721.05 705.56 25.28 o -8 8 2 964.88 954.63 27.70 o -6 8 2 207.81 152.37 6.77 o -4 8 2 746.47 699.88 23.77 o -2 8 2 698.51 669.11 20.38 o 0 8 2 3733.50 3349.10 84.32 o 2 8 2 572.08 569.65 19.29 o 4 8 2 769.86 671.56 26.98 o 6 8 2 267.89 313.75 12.35 o 8 8 2 796.43 815.24 26.18 o 10 8 2 35.44 42.53 4.23 o 12 8 2 110.26 116.11 7.35 o -13 9 2 674.73 558.58 22.28 o -11 9 2 406.23 416.15 15.85 o -9 9 2 0.57 5.72 4.61 o -7 9 2 544.03 513.04 16.67 o -5 9 2 181.63 167.12 7.87 o -3 9 2 151.45 182.80 7.79 o -1 9 2 2536.03 2512.94 64.16 o 1 9 2 1067.09 1004.55 28.32 o 3 9 2 41.23 38.65 4.37 o 5 9 2 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