#------------------------------------------------------------------------------ #$Date: 2016-05-21 04:37:37 +0300 (Sat, 21 May 2016) $ #$Revision: 183058 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/33/1543342.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_1543342 _cell_angle_alpha 90.000 _cell_angle_beta 98.889 _cell_angle_gamma 90.000 _cell_length_a 11.0395 _cell_length_b 6.4734 _cell_length_c 11.1397 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file hb4043Isup2.hkl _cod_data_source_block I _shelx_title ' JTM585_0m_a.res in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 876.93 961.11 33.98 o 2 0 0 605.18 683.06 24.62 o 3 0 0 10055.25 10773.85 381.76 o 4 0 0 51.94 63.62 4.04 o 5 0 0 1444.85 1454.54 47.09 o 6 0 0 991.42 824.31 27.77 o 7 0 0 549.15 579.30 20.76 o 8 0 0 175.58 162.46 21.07 o 9 0 0 152.90 134.46 10.39 o 10 0 0 342.54 319.90 17.15 o 11 0 0 7.30 16.23 10.58 o 12 0 0 36.23 15.19 11.55 o 13 0 0 202.11 217.98 18.48 o 14 0 0 36.14 37.37 17.74 o 1 1 0 1339.75 1310.39 28.27 o 2 1 0 20876.63 22121.50 452.02 o 3 1 0 111.15 119.02 3.66 o 4 1 0 1993.71 2159.23 42.95 o 5 1 0 8366.92 8863.06 174.44 o 6 1 0 28.12 33.95 2.88 o 7 1 0 666.42 625.76 16.59 o 8 1 0 2052.58 1995.00 51.52 o 9 1 0 18.37 19.28 5.77 o 10 1 0 485.57 466.64 16.02 o 11 1 0 1389.82 1490.12 39.98 o 12 1 0 15.67 28.42 8.65 o 13 1 0 146.31 145.81 11.73 o 14 1 0 38.11 49.45 13.31 o 0 2 0 81649.84 84374.14 2257.18 o 1 2 0 666.37 635.93 11.77 o 2 2 0 180.70 195.66 4.76 o 3 2 0 6246.51 6240.10 122.92 o 4 2 0 2.95 6.34 2.30 o 5 2 0 928.97 892.52 18.51 o 6 2 0 612.58 511.57 12.74 o 7 2 0 358.31 338.51 13.21 o 8 2 0 122.04 125.34 7.25 o 9 2 0 111.55 114.30 8.66 o 10 2 0 225.66 219.84 12.64 o 11 2 0 2.61 -0.10 7.89 o 12 2 0 27.85 18.73 9.33 o 13 2 0 142.90 136.30 16.88 o 14 2 0 35.60 28.29 13.64 o 1 3 0 379.03 329.60 7.24 o 2 3 0 6202.53 6467.11 122.93 o 3 3 0 4.35 1.52 2.67 o 4 3 0 1010.66 972.02 19.42 o 5 3 0 3816.80 3910.53 77.69 o 6 3 0 2.50 2.88 4.37 o 7 3 0 374.41 371.29 13.17 o 8 3 0 964.42 967.39 26.96 o 9 3 0 4.11 -5.94 6.89 o 10 3 0 281.53 240.17 12.09 o 11 3 0 817.68 904.61 30.86 o 12 3 0 18.28 21.41 15.52 o 13 3 0 77.49 47.72 20.56 o 0 4 0 19386.36 21072.20 497.87 o 1 4 0 348.92 338.54 8.62 o 2 4 0 16.25 19.34 3.49 o 3 4 0 1849.02 1843.04 37.34 o 4 4 0 9.75 7.32 4.21 o 5 4 0 358.96 334.96 10.66 o 6 4 0 141.63 137.06 7.47 o 7 4 0 99.48 103.25 7.93 o 8 4 0 43.29 44.51 9.29 o 9 4 0 42.74 44.47 9.71 o 10 4 0 64.77 60.81 11.72 o 11 4 0 0.12 -1.70 12.09 o 12 4 0 12.12 18.56 14.86 o 1 5 0 37.10 40.74 5.76 o 2 5 0 1425.20 1404.20 33.50 o 3 5 0 1.24 -5.59 5.83 o 4 5 0 389.82 349.77 12.56 o 5 5 0 979.96 1021.43 34.43 o 6 5 0 1.14 -4.66 8.02 o 7 5 0 135.57 124.14 11.37 o 8 5 0 224.67 246.53 16.07 o 9 5 0 0.67 -8.61 11.76 o 10 5 0 97.76 74.58 15.48 o 11 5 0 310.02 321.50 38.37 o 0 6 0 4594.03 4864.53 310.14 o 1 6 0 129.02 127.59 12.41 o 2 6 0 10.01 11.54 10.29 o 3 6 0 315.14 387.02 21.03 o 4 6 0 12.04 5.68 10.55 o 5 6 0 96.11 82.76 12.48 o 6 6 0 6.56 17.99 12.24 o 7 6 0 14.17 5.07 13.95 o 8 6 0 9.95 -3.85 16.15 o 9 6 0 11.30 20.63 15.80 o 10 6 0 8.96 18.57 17.71 o 1 7 0 0.28 2.74 13.29 o 2 7 0 309.18 298.22 20.51 o 3 7 0 0.69 6.44 15.80 o 4 7 0 130.50 119.35 17.11 o 5 7 0 177.92 181.34 18.70 o 6 7 0 0.46 8.10 17.24 o 7 7 0 28.66 73.15 21.24 o 8 7 0 26.87 -2.82 24.68 o 0 8 0 1122.77 1286.85 78.22 o 1 8 0 31.32 17.96 19.31 o 2 8 0 14.35 14.38 20.76 o 3 8 0 34.82 39.71 21.83 o 4 8 0 4.68 -11.81 22.19 o 5 8 0 15.68 27.83 23.68 o -14 0 1 46.18 44.47 15.57 o -13 0 1 35.84 34.91 13.38 o -12 0 1 2.00 1.20 10.70 o -11 0 1 183.44 199.21 15.89 o -10 0 1 51.05 48.02 8.87 o -9 0 1 897.28 886.68 34.40 o -8 0 1 823.99 797.85 31.06 o -7 0 1 0.00 5.21 4.84 o -6 0 1 7175.55 7774.70 246.70 o -5 0 1 1829.34 1884.15 67.75 o -4 0 1 117.22 137.20 10.55 o -3 0 1 10474.48 11531.25 365.28 o -2 0 1 3378.56 3880.00 122.89 o -1 0 1 2389.83 2863.42 117.22 o 0 0 1 248.28 295.47 10.86 o 1 0 1 724.51 780.34 25.08 o 2 0 1 1467.97 1687.71 45.52 o 3 0 1 2483.40 2478.25 66.98 o 4 0 1 2324.02 2413.89 65.31 o 5 0 1 276.15 297.66 8.92 o 6 0 1 1438.79 1564.43 40.26 o 7 0 1 1757.82 1649.28 53.86 o 8 0 1 119.25 142.15 14.78 o 9 0 1 445.08 420.70 20.28 o 10 0 1 1304.41 1420.71 54.08 o 11 0 1 0.99 3.41 10.99 o 12 0 1 137.30 130.42 19.87 o 13 0 1 574.62 640.84 36.62 o 14 0 1 7.18 -5.24 19.47 o -14 1 1 228.27 244.87 16.62 o -13 1 1 136.31 108.25 15.47 o -12 1 1 73.48 68.51 8.57 o -11 1 1 472.28 479.31 16.36 o -10 1 1 600.69 635.82 19.17 o -9 1 1 10.97 2.06 4.98 o -8 1 1 792.56 798.81 26.87 o -7 1 1 10.61 10.41 3.80 o -6 1 1 407.89 393.36 9.32 o -5 1 1 2976.00 2938.17 63.41 o -4 1 1 5328.59 5782.77 129.88 o -3 1 1 1667.59 1716.97 38.77 o -2 1 1 807.70 835.53 18.25 o -1 1 1 7577.60 7981.10 199.99 o 0 1 1 17.06 24.06 2.53 o 1 1 1 1.49 3.65 1.17 o 2 1 1 10426.22 11125.80 218.62 o 3 1 1 2523.99 2630.78 50.19 o 4 1 1 16.06 12.23 2.12 o 5 1 1 4194.40 4168.82 79.46 o 6 1 1 93.39 100.97 4.36 o 7 1 1 595.26 605.18 15.47 o 8 1 1 3049.15 3113.44 79.50 o 9 1 1 230.37 230.55 9.84 o 10 1 1 114.60 114.76 8.76 o 11 1 1 6.88 15.62 8.19 o 12 1 1 79.26 65.76 10.77 o 13 1 1 26.98 20.30 12.02 o 14 1 1 4.32 7.29 13.70 o -14 2 1 34.44 45.27 14.96 o -13 2 1 19.99 14.71 9.98 o -12 2 1 3.25 -3.16 8.28 o -11 2 1 129.10 126.66 11.16 o -10 2 1 63.78 47.20 6.95 o -9 2 1 622.96 588.93 17.81 o -8 2 1 604.55 569.33 20.45 o -7 2 1 2.82 6.06 4.34 o -6 2 1 4798.16 4954.34 111.76 o -5 2 1 1259.74 1224.83 27.23 o -4 2 1 98.49 110.61 3.98 o -3 2 1 6728.29 6777.67 145.19 o -2 2 1 2148.34 2215.84 43.94 o -1 2 1 1647.78 1630.27 32.43 o 0 2 1 101.35 137.00 3.55 o 1 2 1 416.91 394.00 8.19 o 2 2 1 963.00 978.58 19.13 o 3 2 1 1415.50 1275.30 24.90 o 4 2 1 1190.33 1154.09 22.73 o 5 2 1 171.81 165.35 5.51 o 6 2 1 926.78 937.40 22.94 o 7 2 1 1162.44 1065.43 25.51 o 8 2 1 125.93 134.12 7.71 o 9 2 1 351.84 341.37 14.58 o 10 2 1 927.12 916.91 26.59 o 11 2 1 2.31 12.50 8.89 o 12 2 1 97.77 89.16 11.53 o 13 2 1 440.20 456.92 21.68 o -13 3 1 74.90 64.47 13.52 o -12 3 1 64.95 53.53 11.01 o -11 3 1 217.21 222.31 13.06 o -10 3 1 366.75 364.65 15.09 o -9 3 1 17.50 14.20 6.50 o -8 3 1 304.88 266.06 10.49 o -7 3 1 12.73 12.55 4.93 o -6 3 1 226.99 204.98 7.25 o -5 3 1 1235.10 1124.02 25.35 o -4 3 1 2011.45 2037.99 40.73 o -3 3 1 537.07 503.85 11.21 o -2 3 1 295.19 310.76 7.71 o -1 3 1 3056.75 3053.77 52.91 o 0 3 1 7.53 5.93 2.09 o 1 3 1 44.92 47.62 2.73 o 2 3 1 3623.89 3586.46 68.57 o 3 3 1 1100.95 1083.68 21.56 o 4 3 1 32.92 25.40 3.34 o 5 3 1 1847.41 1728.97 35.11 o 6 3 1 121.30 104.73 6.62 o 7 3 1 310.06 280.22 10.17 o 8 3 1 1595.71 1625.00 42.99 o 9 3 1 214.53 232.54 15.84 o 10 3 1 42.61 38.14 9.34 o 11 3 1 14.26 7.09 10.20 o 12 3 1 35.58 38.15 12.78 o 13 3 1 9.87 17.12 16.28 o -13 4 1 2.77 -0.86 22.37 o -12 4 1 6.08 10.13 13.21 o -11 4 1 46.79 35.30 11.00 o -10 4 1 79.90 86.92 10.73 o -9 4 1 215.66 264.25 14.18 o -8 4 1 223.83 224.35 12.31 o -7 4 1 16.09 28.40 7.43 o -6 4 1 1677.31 1776.00 46.45 o -5 4 1 543.51 516.50 16.00 o -4 4 1 89.66 105.14 7.07 o -3 4 1 2017.79 1999.52 42.14 o -2 4 1 869.50 841.81 17.79 o -1 4 1 656.48 623.41 11.90 o 0 4 1 36.92 44.11 3.36 o 1 4 1 69.47 63.55 3.73 o 2 4 1 363.42 376.13 10.45 o 3 4 1 343.93 332.02 8.81 o 4 4 1 259.66 253.67 10.29 o 5 4 1 39.97 28.09 5.11 o 6 4 1 330.51 338.88 10.67 o 7 4 1 337.02 327.76 17.64 o 8 4 1 109.22 127.32 11.99 o 9 4 1 188.73 176.35 24.30 o 10 4 1 349.64 359.89 21.60 o 11 4 1 4.22 -0.70 14.02 o 12 4 1 35.33 20.19 16.14 o -11 5 1 44.70 48.98 14.06 o -10 5 1 138.20 131.14 14.68 o -9 5 1 15.65 14.64 10.97 o -8 5 1 37.57 28.26 9.94 o -7 5 1 11.13 3.06 8.33 o -6 5 1 122.48 137.05 9.20 o -5 5 1 246.79 238.68 10.67 o -4 5 1 470.80 486.57 16.10 o -3 5 1 141.50 132.90 7.52 o -2 5 1 173.64 195.59 8.55 o -1 5 1 643.41 619.90 22.91 o 0 5 1 11.51 16.56 4.86 o 1 5 1 45.91 46.24 5.86 o 2 5 1 745.52 747.14 20.01 o 3 5 1 413.08 458.27 14.38 o 4 5 1 15.18 17.84 6.47 o 5 5 1 370.89 387.11 14.38 o 6 5 1 79.58 67.31 9.51 o 7 5 1 85.12 105.54 12.06 o 8 5 1 502.06 563.88 27.70 o 9 5 1 157.90 139.35 16.06 o 10 5 1 4.36 -5.77 15.90 o 11 5 1 25.66 25.17 17.48 o -10 6 1 60.95 51.75 16.52 o -9 6 1 40.10 61.78 14.54 o -8 6 1 42.97 51.77 13.84 o -7 6 1 13.88 30.81 11.55 o -6 6 1 389.38 482.93 19.69 o -5 6 1 165.25 194.91 19.63 o -4 6 1 45.42 46.75 10.23 o -3 6 1 325.02 355.43 16.95 o -2 6 1 305.78 341.92 16.23 o -1 6 1 195.99 226.08 14.67 o 0 6 1 74.27 50.14 10.95 o 1 6 1 5.87 7.27 9.99 o 2 6 1 105.90 123.94 13.32 o 3 6 1 35.44 48.31 11.86 o 4 6 1 33.93 37.53 11.49 o 5 6 1 3.18 2.37 12.67 o 6 6 1 95.16 108.23 13.93 o 7 6 1 39.73 53.86 15.17 o 8 6 1 63.67 58.02 17.86 o 9 6 1 73.65 90.26 24.35 o 10 6 1 77.14 104.76 23.27 o -8 7 1 0.76 1.64 19.20 o -7 7 1 4.41 -9.72 16.60 o -6 7 1 51.92 49.31 16.34 o -5 7 1 30.56 17.24 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1502.64 1603.09 31.07 o 5 1 2 2087.28 2026.32 39.17 o 6 1 2 459.85 416.97 9.68 o 7 1 2 826.58 782.74 19.61 o 8 1 2 901.81 875.02 22.96 o 9 1 2 1124.69 1053.98 29.31 o 10 1 2 51.49 49.33 8.40 o 11 1 2 92.45 59.27 10.46 o 12 1 2 249.96 228.81 17.00 o 13 1 2 47.73 60.81 17.66 o -14 2 2 54.97 58.43 11.62 o -13 2 2 2.25 -2.41 9.16 o -12 2 2 456.29 459.94 16.62 o -11 2 2 201.32 169.45 9.35 o -10 2 2 109.36 103.68 7.64 o -9 2 2 1322.38 1324.68 35.19 o -8 2 2 439.95 420.55 13.21 o -7 2 2 121.63 118.96 5.79 o -6 2 2 1605.95 1491.41 32.78 o -5 2 2 33.01 26.66 2.74 o -4 2 2 1017.56 1007.98 23.45 o -3 2 2 5631.93 5562.37 114.22 o -2 2 2 85.40 92.12 3.72 o -1 2 2 1.10 2.56 2.00 o 0 2 2 1309.87 1202.08 25.16 o 1 2 2 2311.62 2246.90 43.08 o 2 2 2 36.28 37.42 2.57 o 3 2 2 228.83 228.06 5.82 o 4 2 2 2889.76 2829.23 54.39 o 5 2 2 347.97 308.62 7.80 o 6 2 2 821.18 844.94 17.59 o 7 2 2 2405.40 2380.83 52.25 o 8 2 2 60.35 58.70 6.86 o 9 2 2 39.79 44.44 7.55 o 10 2 2 1094.98 1149.72 34.43 o 11 2 2 12.18 14.79 10.47 o 12 2 2 268.71 276.71 16.77 o 13 2 2 40.11 16.81 14.15 o -13 3 2 25.24 20.47 11.04 o -12 3 2 73.57 57.90 12.82 o -11 3 2 131.47 133.12 10.75 o -10 3 2 11.84 6.80 7.71 o -9 3 2 0.56 -3.35 6.79 o -8 3 2 313.30 303.66 16.09 o -7 3 2 377.88 364.18 11.32 o -6 3 2 172.19 169.99 10.07 o -5 3 2 32.94 27.89 3.55 o -4 3 2 1101.39 1014.77 20.94 o -3 3 2 75.52 70.09 3.33 o -2 3 2 176.93 164.41 4.91 o -1 3 2 5087.95 4952.84 101.76 o 0 3 2 412.00 394.63 8.35 o 1 3 2 804.80 774.32 15.63 o 2 3 2 4288.75 4327.69 85.77 o 3 3 2 77.73 70.95 3.78 o 4 3 2 739.68 723.30 15.19 o 5 3 2 905.31 875.63 18.25 o 6 3 2 155.66 135.27 6.79 o 7 3 2 440.05 440.98 13.22 o 8 3 2 475.32 512.74 18.59 o 9 3 2 606.79 637.58 22.16 o 10 3 2 20.45 19.63 10.31 o 11 3 2 65.17 65.58 12.35 o 12 3 2 123.49 127.68 15.37 o 13 3 2 28.09 29.38 16.81 o -13 4 2 0.00 2.41 13.27 o -12 4 2 206.07 201.04 14.50 o -11 4 2 73.79 53.29 10.21 o -10 4 2 43.06 34.91 9.30 o -9 4 2 459.26 482.28 19.14 o -8 4 2 190.28 182.51 10.80 o -7 4 2 111.10 102.21 7.81 o -6 4 2 445.16 423.53 13.95 o -5 4 2 19.30 13.15 5.12 o -4 4 2 416.24 378.57 12.30 o -3 4 2 1562.05 1490.74 34.63 o -2 4 2 4.24 3.78 3.90 o -1 4 2 0.47 -2.78 3.37 o 0 4 2 385.62 347.10 11.74 o 1 4 2 595.06 541.03 11.96 o 2 4 2 1.65 -2.69 3.66 o 3 4 2 37.90 40.25 4.64 o 4 4 2 813.13 770.86 18.96 o 5 4 2 182.02 173.06 12.37 o 6 4 2 376.98 398.68 13.60 o 7 4 2 868.00 933.81 25.51 o 8 4 2 22.57 12.92 9.63 o 9 4 2 7.21 10.22 11.31 o 10 4 2 445.00 536.40 24.77 o 11 4 2 13.13 26.89 16.03 o 12 4 2 122.42 143.74 25.58 o -12 5 2 28.23 18.93 20.65 o -11 5 2 22.24 24.32 13.04 o -10 5 2 3.72 -1.29 10.86 o -9 5 2 3.14 -8.78 9.65 o -8 5 2 61.00 60.21 12.50 o -7 5 2 91.22 86.94 9.08 o -6 5 2 37.11 28.06 7.33 o -5 5 2 49.30 35.30 6.86 o -4 5 2 213.79 224.18 10.15 o -3 5 2 24.11 23.60 5.92 o -2 5 2 92.22 92.49 8.09 o -1 5 2 1089.40 1105.52 25.64 o 0 5 2 175.24 198.40 9.07 o 1 5 2 264.37 257.83 11.57 o 2 5 2 934.58 985.59 29.67 o 3 5 2 57.76 64.70 7.36 o 4 5 2 225.36 208.93 15.12 o 5 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