#------------------------------------------------------------------------------ #$Date: 2019-01-30 06:12:17 +0200 (Wed, 30 Jan 2019) $ #$Revision: 213392 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/05/1550536.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_1550536 _cell_angle_alpha 90.000 _cell_angle_beta 111.467 _cell_angle_gamma 90.000 _cell_length_a 12.1865 _cell_length_b 7.6666 _cell_length_c 14.1087 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file sj4199Isup2.hkl _cod_data_source_block I _shelx_title ' d8-1800_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.90 _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 3 0 0 3166.42 3292.09 41.60 o 4 0 0 3683.73 3505.51 44.60 o 5 0 0 5.49 9.44 1.42 o 6 0 0 3814.71 3834.67 49.36 o 7 0 0 2275.48 2263.96 30.30 o 8 0 0 5107.48 5066.14 83.94 o 9 0 0 6476.18 6405.17 77.88 o 10 0 0 1892.91 1820.19 26.17 o 11 0 0 0.29 8.31 3.69 o 12 0 0 1940.30 1860.84 29.76 o 13 0 0 53.07 53.61 7.30 o 14 0 0 1031.05 983.02 26.41 o 1 1 0 7274.34 6705.77 64.66 o 2 1 0 550.65 568.03 5.64 o 3 1 0 13460.92 12359.86 115.41 o 4 1 0 3999.60 4117.06 45.67 o 5 1 0 488.61 484.65 5.87 o 6 1 0 71.83 78.89 2.19 o 7 1 0 1929.13 1956.71 18.28 o 8 1 0 71.74 74.68 2.90 o 9 1 0 2782.34 2788.83 26.61 o 10 1 0 218.34 203.46 4.91 o 11 1 0 1548.10 1539.82 16.54 o 12 1 0 46.73 46.56 3.56 o 13 1 0 640.40 625.17 10.87 o 14 1 0 98.41 112.60 7.50 o 0 2 0 1181.22 1277.03 16.75 o 1 2 0 879.65 966.67 11.74 o 2 2 0 10642.87 10284.29 101.68 o 3 2 0 305.77 333.99 4.24 o 4 2 0 450.80 437.67 5.19 o 5 2 0 215.18 209.09 3.16 o 6 2 0 160.08 201.54 3.38 o 7 2 0 1410.89 1434.55 14.32 o 8 2 0 0.42 1.91 1.60 o 9 2 0 331.85 312.34 5.36 o 10 2 0 51.96 55.08 3.37 o 11 2 0 312.92 305.01 6.60 o 12 2 0 10.19 6.80 3.50 o 13 2 0 0.91 -2.04 4.59 o 1 3 0 4660.81 4573.88 36.33 o 2 3 0 572.50 542.14 7.15 o 3 3 0 1730.22 1740.09 16.84 o 4 3 0 3.66 19.60 1.27 o 5 3 0 4355.26 4484.05 41.48 o 6 3 0 748.67 780.72 8.79 o 7 3 0 1411.93 1362.22 14.35 o 8 3 0 17.68 19.76 2.01 o 9 3 0 2558.04 2559.04 24.88 o 10 3 0 15.94 17.09 2.56 o 11 3 0 1881.80 1891.79 21.78 o 12 3 0 25.30 23.05 3.98 o 13 3 0 698.62 733.71 16.71 o 0 4 0 18303.01 16505.11 186.35 o 1 4 0 1692.53 1909.09 17.96 o 2 4 0 2159.81 2155.56 18.19 o 3 4 0 2172.93 2101.12 19.47 o 4 4 0 244.03 227.81 3.52 o 5 4 0 546.35 540.00 6.49 o 6 4 0 2107.79 2144.01 20.28 o 7 4 0 52.03 59.76 2.53 o 8 4 0 6759.17 6632.91 62.30 o 9 4 0 128.22 139.77 4.91 o 10 4 0 1307.34 1319.36 19.00 o 11 4 0 212.08 215.77 7.53 o 12 4 0 2058.24 2015.78 29.94 o 1 5 0 7537.71 7465.91 59.39 o 2 5 0 230.28 235.36 3.75 o 3 5 0 1293.97 1274.40 12.45 o 4 5 0 14.71 15.70 1.53 o 5 5 0 297.86 304.92 4.65 o 6 5 0 84.16 87.27 3.75 o 7 5 0 11.84 9.01 2.66 o 8 5 0 1411.40 1416.12 16.42 o 9 5 0 887.88 926.97 14.00 o 10 5 0 662.85 650.00 11.97 o 11 5 0 428.33 395.92 11.73 o 12 5 0 60.19 50.32 7.03 o 0 6 0 62.44 51.92 3.44 o 1 6 0 96.57 85.57 3.18 o 2 6 0 11.11 8.28 1.87 o 3 6 0 29.65 25.76 2.23 o 4 6 0 462.16 476.36 6.79 o 5 6 0 13.89 19.86 1.95 o 6 6 0 230.87 232.00 6.14 o 7 6 0 90.22 101.93 5.70 o 8 6 0 121.48 121.52 5.89 o 9 6 0 28.87 36.94 4.31 o 10 6 0 419.31 383.69 12.24 o 11 6 0 124.40 118.40 9.88 o 1 7 0 4690.74 4696.20 43.89 o 2 7 0 34.71 37.05 3.46 o 3 7 0 2816.55 2774.46 31.57 o 4 7 0 3.14 8.93 2.79 o 5 7 0 555.25 561.17 9.17 o 6 7 0 226.42 221.12 7.30 o 7 7 0 590.71 580.33 10.90 o 8 7 0 281.95 279.24 8.54 o 9 7 0 232.86 220.08 10.19 o 0 8 0 5009.29 4803.12 68.16 o 1 8 0 16.44 13.57 3.79 o 2 8 0 797.99 818.81 13.08 o 3 8 0 174.87 178.55 8.18 o 4 8 0 184.41 199.13 11.35 o 5 8 0 120.47 126.98 5.79 o 6 8 0 168.96 139.23 8.82 o 7 8 0 62.79 67.43 8.51 o 1 9 0 8.39 15.16 5.04 o 2 9 0 55.71 54.15 5.99 o 3 9 0 41.58 56.35 7.46 o 4 9 0 195.28 189.19 12.45 o 5 9 0 80.80 84.13 9.50 o -14 1 1 96.25 87.13 6.92 o -13 1 1 568.08 559.50 9.69 o -12 1 1 393.38 375.62 6.84 o -11 1 1 371.86 380.00 6.62 o -10 1 1 315.97 307.81 5.47 o -9 1 1 1739.63 1709.11 17.13 o -8 1 1 81.20 88.23 2.81 o -7 1 1 6162.79 5916.52 51.83 o -6 1 1 518.45 558.00 6.03 o -5 1 1 15650.75 14246.76 130.27 o -4 1 1 1698.06 1779.12 19.49 o -2 1 1 250.60 240.42 2.86 o 0 1 1 17.01 20.06 0.53 o 1 1 1 6109.92 5680.35 53.18 o 2 1 1 2552.96 2454.51 22.10 o 3 1 1 644.62 630.81 6.69 o 4 1 1 7069.30 6905.17 61.37 o 5 1 1 2042.29 1975.37 18.07 o 6 1 1 891.95 851.63 8.74 o 7 1 1 1874.67 1927.57 18.15 o 8 1 1 3.47 4.50 1.68 o 9 1 1 400.93 387.49 6.08 o 10 1 1 29.35 30.34 2.73 o 11 1 1 199.16 189.95 5.57 o 12 1 1 22.47 26.45 3.57 o 13 1 1 251.72 235.88 9.18 o -14 2 1 1149.07 1236.40 23.23 o -13 2 1 40.67 29.23 4.69 o -12 2 1 661.59 669.42 11.16 o -11 2 1 879.63 890.98 10.65 o -10 2 1 13.36 12.25 2.19 o -9 2 1 1.88 7.86 1.86 o -8 2 1 5836.66 5949.90 53.95 o -7 2 1 2285.21 2324.14 22.58 o -6 2 1 13201.74 12460.63 132.29 o -5 2 1 123.51 135.26 2.49 o -4 2 1 9217.96 8447.62 105.95 o -3 2 1 3890.86 4205.63 42.98 o -2 2 1 168.12 278.71 3.04 o -1 2 1 16031.52 15216.21 223.68 o 0 2 1 16853.02 14660.90 146.17 o 1 2 1 13977.00 12899.76 127.69 o 2 2 1 5518.96 5332.58 48.89 o 3 2 1 2508.63 2489.55 23.48 o 4 2 1 11146.32 10528.20 90.76 o 5 2 1 816.05 997.03 11.48 o 6 2 1 11257.52 11033.35 109.01 o 7 2 1 72.11 81.14 2.93 o 8 2 1 6910.09 6876.59 60.64 o 9 2 1 18.44 22.40 2.26 o 10 2 1 765.84 749.62 10.09 o 11 2 1 3.09 2.58 3.18 o 12 2 1 328.90 333.18 8.94 o 13 2 1 214.26 205.86 9.62 o -13 3 1 294.15 305.51 10.95 o -12 3 1 33.20 42.25 4.35 o -11 3 1 7.23 7.88 3.25 o -10 3 1 304.98 295.68 5.73 o -9 3 1 313.34 318.47 5.42 o -8 3 1 1087.43 1116.01 12.30 o -7 3 1 1797.70 1797.20 22.04 o -6 3 1 16.58 29.13 1.86 o -5 3 1 901.50 871.37 9.77 o -4 3 1 871.52 988.90 13.34 o -3 3 1 110.53 79.20 1.94 o -2 3 1 2764.80 2943.34 23.73 o -1 3 1 515.65 611.52 5.81 o 0 3 1 1823.08 1888.95 18.26 o 1 3 1 785.13 784.28 7.05 o 2 3 1 120.85 125.20 2.26 o 3 3 1 2169.85 2183.96 19.87 o 4 3 1 532.37 589.83 7.48 o 5 3 1 10054.73 10120.77 90.08 o 6 3 1 736.31 792.20 9.19 o 7 3 1 5977.42 6089.20 74.07 o 8 3 1 1698.96 1719.14 17.92 o 9 3 1 802.09 805.51 9.67 o 10 3 1 10.55 14.35 2.90 o 11 3 1 97.18 106.23 5.82 o 12 3 1 268.08 272.97 8.76 o 13 3 1 128.75 136.83 9.74 o -13 4 1 54.11 56.49 7.45 o -12 4 1 46.30 43.89 5.14 o -11 4 1 84.92 105.97 6.15 o -10 4 1 21.17 23.42 3.73 o -9 4 1 867.38 887.18 11.52 o -8 4 1 246.84 237.83 5.29 o -7 4 1 8.61 10.48 1.99 o -6 4 1 27.15 28.65 2.11 o -5 4 1 114.76 131.92 3.24 o -4 4 1 93.25 102.81 2.19 o -3 4 1 5.47 6.54 1.03 o -2 4 1 27.74 33.45 1.64 o -1 4 1 167.86 179.85 2.67 o 0 4 1 6.86 11.60 1.06 o 1 4 1 123.63 129.23 2.50 o 2 4 1 564.44 560.09 6.49 o 3 4 1 174.56 176.46 3.21 o 4 4 1 791.20 800.11 9.50 o 5 4 1 40.76 47.10 2.50 o 6 4 1 1148.49 1134.16 11.75 o 7 4 1 123.53 134.38 3.79 o 8 4 1 259.21 259.35 5.68 o 9 4 1 20.86 22.80 3.13 o 10 4 1 147.78 144.39 6.65 o 11 4 1 70.59 78.68 5.81 o 12 4 1 193.48 180.97 10.64 o -12 5 1 234.53 201.68 10.44 o -11 5 1 639.69 605.76 11.98 o -10 5 1 211.09 249.27 8.16 o -9 5 1 1002.27 976.95 13.76 o -8 5 1 228.54 256.93 6.64 o -7 5 1 1037.87 1026.00 11.51 o -6 5 1 326.52 326.55 5.46 o -5 5 1 2587.47 2587.60 24.21 o -4 5 1 28.23 32.16 1.85 o -3 5 1 1482.04 1482.63 14.16 o -2 5 1 254.92 253.99 3.86 o -1 5 1 982.83 988.23 9.12 o 0 5 1 27.57 43.57 1.94 o 1 5 1 610.01 633.57 7.81 o 2 5 1 555.61 551.23 6.35 o 3 5 1 4576.61 4683.82 40.82 o 4 5 1 361.67 342.81 4.96 o 5 5 1 5114.70 5089.47 43.33 o 6 5 1 30.15 32.64 2.50 o 7 5 1 3961.07 3981.14 37.91 o 8 5 1 20.29 23.81 2.75 o 9 5 1 1485.78 1414.86 17.47 o 10 5 1 43.56 36.06 4.20 o 11 5 1 199.84 216.91 8.83 o -11 6 1 10.80 9.89 6.58 o -10 6 1 43.82 33.90 5.04 o -9 6 1 22.55 20.68 3.64 o -8 6 1 2790.58 2835.02 33.15 o -7 6 1 243.04 252.91 6.70 o -6 6 1 5054.50 4876.61 43.10 o -5 6 1 336.15 356.98 6.20 o -4 6 1 4823.78 4772.09 43.04 o -3 6 1 0.42 1.45 1.75 o -2 6 1 1783.42 1769.00 18.44 o -1 6 1 290.98 297.63 4.55 o 0 6 1 4747.35 4880.78 38.93 o 1 6 1 2930.57 2978.39 26.31 o 2 6 1 1074.75 1077.28 11.31 o 3 6 1 1355.91 1316.70 13.00 o 4 6 1 589.53 594.72 7.73 o 5 6 1 397.74 411.33 6.41 o 6 6 1 1916.81 1933.27 21.36 o 7 6 1 4.20 7.90 3.25 o 8 6 1 777.56 770.91 12.32 o 9 6 1 103.51 98.87 5.85 o 10 6 1 56.60 51.43 6.56 o -10 7 1 15.01 22.01 6.65 o -9 7 1 8.19 0.16 4.34 o -8 7 1 99.19 103.20 6.47 o -7 7 1 360.47 353.61 11.84 o -6 7 1 116.28 108.58 6.32 o -5 7 1 1244.39 1234.81 17.61 o -4 7 1 108.65 113.96 5.05 o -3 7 1 334.83 308.69 6.68 o -2 7 1 113.97 108.12 4.63 o -1 7 1 68.54 73.90 3.48 o 0 7 1 147.95 154.13 4.74 o 1 7 1 6.83 -0.07 2.48 o 2 7 1 543.85 545.19 8.38 o 3 7 1 53.30 50.70 3.71 o 4 7 1 262.59 264.13 6.64 o 5 7 1 297.19 299.34 6.70 o 6 7 1 23.27 19.90 2.88 o 7 7 1 131.54 141.51 7.94 o 8 7 1 98.93 100.36 8.58 o 9 7 1 50.19 65.60 7.58 o -8 8 1 160.26 179.23 11.49 o -7 8 1 3.02 -3.43 6.46 o -6 8 1 494.54 512.80 12.50 o -5 8 1 1.48 6.95 4.80 o -4 8 1 558.11 574.08 11.71 o -3 8 1 452.47 465.36 10.19 o -2 8 1 1175.55 1162.97 15.94 o -1 8 1 910.34 893.20 12.91 o 0 8 1 893.31 903.22 12.98 o 1 8 1 37.13 39.34 4.38 o 2 8 1 192.70 193.06 9.24 o 3 8 1 126.52 135.77 7.68 o 4 8 1 66.52 68.12 5.45 o 5 8 1 238.51 242.86 8.78 o 6 8 1 58.08 44.33 6.19 o 7 8 1 330.51 339.75 11.76 o -5 9 1 697.75 714.97 19.29 o -4 9 1 61.54 67.87 7.33 o -3 9 1 1106.39 1109.20 21.12 o -2 9 1 67.82 63.64 6.05 o -1 9 1 278.00 282.65 10.98 o 0 9 1 78.99 81.77 7.70 o 1 9 1 217.82 237.51 10.17 o 2 9 1 86.15 81.75 7.22 o 3 9 1 556.84 562.87 15.79 o 4 9 1 175.36 167.83 10.52 o -14 0 2 1251.62 1202.21 26.45 o -13 0 2 243.29 254.74 11.70 o -12 0 2 4937.18 4909.99 68.81 o -11 0 2 994.61 976.86 16.92 o -10 0 2 1124.03 1134.03 16.99 o -9 0 2 217.48 191.56 4.87 o -8 0 2 9638.63 9646.02 123.56 o -7 0 2 1233.08 1272.90 16.69 o -6 0 2 7422.29 7571.06 114.30 o -5 0 2 10111.33 10051.44 125.60 o -4 0 2 707.22 645.53 8.94 o -2 0 2 9800.43 8824.71 233.07 o -1 0 2 1109.79 984.74 16.89 o 1 0 2 6196.06 5908.87 69.99 o 2 0 2 1257.17 1061.01 14.92 o 3 0 2 882.00 894.14 12.27 o 4 0 2 1177.63 1486.29 18.92 o 5 0 2 265.53 352.07 5.92 o 6 0 2 109.13 122.04 3.70 o 7 0 2 1439.92 1464.36 19.63 o 8 0 2 1601.25 1651.26 22.16 o 9 0 2 736.54 744.85 12.06 o 10 0 2 1831.06 1762.39 24.33 o 11 0 2 119.92 105.99 7.39 o 12 0 2 2691.64 2622.67 46.61 o 13 0 2 561.04 558.53 24.65 o -14 1 2 196.21 201.07 10.54 o -13 1 2 184.00 191.80 6.24 o -12 1 2 694.26 698.00 9.66 o -11 1 2 1114.13 1131.19 12.94 o -10 1 2 76.34 80.81 4.40 o -9 1 2 2311.23 2417.24 23.82 o -8 1 2 544.75 560.28 6.89 o -7 1 2 237.23 225.38 3.73 o -6 1 2 97.28 120.72 2.41 o -5 1 2 893.97 871.16 9.13 o -4 1 2 353.78 365.78 4.17 o -3 1 2 459.03 427.73 5.05 o -2 1 2 3740.92 3813.13 32.89 o -1 1 2 2079.10 2038.74 16.47 o 0 1 2 878.26 900.69 8.55 o 2 1 2 1889.43 2060.10 18.24 o 3 1 2 1936.94 1765.55 16.34 o 4 1 2 151.29 158.96 2.55 o 5 1 2 316.03 263.04 3.60 o 6 1 2 37.46 20.83 1.41 o 7 1 2 412.78 414.42 5.27 o 8 1 2 1345.30 1357.54 14.29 o 9 1 2 1352.80 1378.40 14.72 o 10 1 2 293.96 290.23 6.00 o 11 1 2 1051.90 1025.62 12.96 o 12 1 2 20.79 27.54 4.05 o 13 1 2 50.10 46.70 6.19 o -14 2 2 99.17 101.42 7.04 o -13 2 2 54.36 44.61 4.27 o -12 2 2 156.92 169.57 6.18 o -11 2 2 4.16 4.03 2.53 o -10 2 2 600.46 584.39 8.00 o -9 2 2 69.61 72.17 3.27 o -8 2 2 198.67 186.22 3.78 o -7 2 2 1508.05 1618.57 17.82 o -6 2 2 894.48 930.24 9.98 o -5 2 2 3933.15 4197.67 47.16 o -4 2 2 4663.79 4971.55 47.23 o -3 2 2 351.87 316.54 3.62 o -2 2 2 12.20 16.30 0.71 o -1 2 2 3027.05 3141.55 26.09 o 0 2 2 26.47 34.17 1.20 o 1 2 2 94.25 85.56 2.28 o 2 2 2 2581.03 2755.65 25.05 o 3 2 2 233.67 235.22 3.66 o 4 2 2 1137.20 1178.01 11.58 o 5 2 2 417.48 452.93 5.62 o 6 2 2 98.04 91.96 2.83 o 7 2 2 20.00 26.87 1.93 o 8 2 2 5.12 8.78 1.95 o 9 2 2 1.78 2.32 2.26 o 10 2 2 303.50 308.88 6.54 o 11 2 2 388.97 384.20 8.74 o 12 2 2 17.08 20.62 4.37 o 13 2 2 40.79 41.01 6.36 o -14 3 2 284.43 263.70 12.84 o -13 3 2 269.29 275.32 10.19 o -12 3 2 596.20 596.19 10.53 o -11 3 2 937.46 928.85 12.42 o -10 3 2 154.16 151.78 4.65 o -9 3 2 1743.45 1835.24 20.06 o -8 3 2 5.46 10.35 1.81 o -7 3 2 1849.24 1901.93 18.95 o -6 3 2 544.98 609.85 7.52 o -5 3 2 144.73 125.11 2.87 o -4 3 2 1354.04 1460.37 14.07 o -3 3 2 1732.44 1734.17 15.13 o -2 3 2 2285.25 2360.96 19.67 o -1 3 2 9539.42 8881.78 71.22 o 0 3 2 383.68 375.89 4.12 o 1 3 2 10226.73 9308.04 78.32 o 2 3 2 125.08 127.76 2.44 o 3 3 2 10108.48 9881.17 90.31 o 4 3 2 3.62 6.43 1.21 o 5 3 2 909.97 843.09 9.14 o 6 3 2 783.65 735.62 8.45 o 7 3 2 2273.46 2309.93 23.12 o 8 3 2 1082.49 1077.77 12.47 o 9 3 2 1140.09 1140.84 13.02 o 10 3 2 443.41 427.29 8.14 o 11 3 2 730.45 748.69 12.29 o 12 3 2 499.13 508.90 11.70 o -13 4 2 611.72 621.65 16.50 o -12 4 2 1432.78 1439.11 19.77 o -11 4 2 1292.35 1276.81 16.39 o -10 4 2 303.21 313.09 7.06 o -9 4 2 940.42 940.25 11.46 o -8 4 2 1602.89 1638.42 16.70 o -7 4 2 172.03 157.20 4.07 o -6 4 2 523.99 539.21 6.77 o -5 4 2 560.76 644.80 7.09 o -4 4 2 211.03 190.92 3.37 o -3 4 2 638.61 608.17 6.22 o -2 4 2 865.50 723.21 7.05 o -1 4 2 205.73 198.41 3.23 o 0 4 2 23073.51 21358.21 174.23 o 1 4 2 652.30 650.59 7.09 o 2 4 2 10611.67 10059.71 86.46 o 3 4 2 142.18 143.70 3.09 o 4 4 2 3199.89 3193.56 29.02 o 5 4 2 74.66 90.72 3.07 o 6 4 2 2791.48 2843.55 29.60 o 7 4 2 318.83 311.84 6.72 o 8 4 2 487.36 506.45 8.25 o 9 4 2 2703.53 2751.47 32.60 o 10 4 2 1216.07 1234.05 18.12 o 11 4 2 518.38 556.59 12.03 o 12 4 2 623.99 630.93 14.52 o -12 5 2 92.02 92.02 7.42 o -11 5 2 655.14 680.66 12.38 o -10 5 2 16.25 16.07 3.76 o -9 5 2 573.09 569.46 8.50 o -8 5 2 22.93 19.45 2.73 o -7 5 2 332.64 326.11 5.82 o -6 5 2 168.02 169.55 4.02 o -5 5 2 3.22 4.59 1.76 o -4 5 2 2591.57 2730.10 24.53 o -3 5 2 425.61 436.17 5.43 o -2 5 2 2309.46 2279.43 18.90 o -1 5 2 361.85 349.39 4.62 o 0 5 2 42.52 37.80 1.89 o 1 5 2 893.56 869.01 10.60 o 2 5 2 2.88 6.84 1.54 o 3 5 2 17.68 28.13 2.42 o 4 5 2 300.06 288.88 4.70 o 5 5 2 1609.92 1599.48 14.89 o 6 5 2 121.17 129.39 4.20 o 7 5 2 0.93 2.63 2.37 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