#------------------------------------------------------------------------------ #$Date: 2019-07-31 07:41:55 +0300 (Wed, 31 Jul 2019) $ #$Revision: 217324 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/30/2243040.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_2243040 _cell_angle_alpha 90.000 _cell_angle_beta 103.112 _cell_angle_gamma 90.000 _cell_length_a 13.5384 _cell_length_b 9.5354 _cell_length_c 13.7292 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file su5505IVsup5.hkl _cod_data_source_block IV _shelx_title ' x732c_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 8136.41 9145.00 77.12 o 4 0 0 32303.68 34039.68 265.77 o 6 0 0 35780.62 33224.89 322.07 o 8 0 0 1520.73 1481.27 72.10 o 10 0 0 34695.93 32621.94 551.59 o 12 0 0 268.09 271.22 46.28 o 14 0 0 158.87 149.37 43.45 o 16 0 0 2364.28 1996.13 168.30 o 1 1 0 8654.45 10115.12 123.52 o 2 1 0 603.09 604.56 18.86 o 3 1 0 3000.96 3111.10 40.71 o 4 1 0 7686.56 8425.64 236.18 o 5 1 0 2747.49 2607.68 49.94 o 6 1 0 1673.41 1731.72 43.59 o 7 1 0 8937.96 8083.99 129.16 o 8 1 0 508.60 481.46 30.03 o 9 1 0 2964.49 2647.29 106.93 o 10 1 0 3.86 35.25 19.64 o 11 1 0 3526.72 3048.28 79.13 o 12 1 0 481.57 449.13 36.90 o 13 1 0 1264.34 1130.88 56.82 o 14 1 0 756.84 817.78 52.82 o 15 1 0 42.08 69.85 42.39 o 16 1 0 38.27 14.59 43.29 o 17 1 0 1177.91 1019.47 102.91 o 0 2 0 12712.15 15637.74 115.92 o 1 2 0 25619.77 30157.25 532.42 o 2 2 0 10408.66 11544.73 92.29 o 3 2 0 64082.71 68218.16 380.22 o 4 2 0 7901.34 8709.62 178.16 o 5 2 0 608.77 555.64 24.33 o 6 2 0 3237.28 3119.24 59.05 o 7 2 0 30433.47 29901.69 224.04 o 8 2 0 1765.33 1664.06 50.20 o 9 2 0 182.47 157.67 22.29 o 10 2 0 3224.61 2995.46 75.49 o 11 2 0 6029.84 5456.98 146.96 o 12 2 0 108.02 98.03 27.24 o 13 2 0 2608.41 2434.83 79.37 o 14 2 0 232.78 211.96 35.43 o 15 2 0 61.90 109.68 55.34 o 16 2 0 95.44 241.86 66.76 o 1 3 0 71.63 97.68 9.73 o 2 3 0 3551.21 4133.54 55.12 o 3 3 0 1339.79 1429.14 34.19 o 4 3 0 1665.35 1605.78 42.43 o 5 3 0 1878.38 2383.75 142.11 o 6 3 0 33.38 44.28 14.56 o 7 3 0 66.10 102.31 17.36 o 8 3 0 2070.61 1907.95 57.21 o 9 3 0 358.17 296.80 31.67 o 10 3 0 327.42 303.88 31.20 o 11 3 0 62.47 71.29 26.79 o 12 3 0 318.24 317.47 34.93 o 13 3 0 928.25 919.53 55.24 o 14 3 0 2598.21 2441.46 98.44 o 15 3 0 180.61 100.38 56.85 o 16 3 0 112.14 7.65 55.47 o 0 4 0 40983.68 50939.87 921.47 o 1 4 0 31.41 46.08 15.55 o 2 4 0 252.61 308.39 24.89 o 3 4 0 15478.18 16635.99 235.18 o 4 4 0 9309.06 10941.71 182.44 o 5 4 0 3257.29 3534.48 68.52 o 6 4 0 20961.16 21708.75 196.72 o 7 4 0 12989.16 13628.42 144.45 o 8 4 0 52.41 56.43 20.35 o 9 4 0 248.28 252.72 26.21 o 10 4 0 3506.51 3315.23 85.41 o 11 4 0 8.68 60.73 36.08 o 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247.72 60.87 o 14 6 0 228.88 224.65 88.56 o 1 7 0 850.94 899.90 51.96 o 2 7 0 2055.54 2231.34 75.23 o 3 7 0 542.80 529.22 43.70 o 4 7 0 1326.36 1335.07 67.78 o 5 7 0 19.36 57.25 29.34 o 6 7 0 2111.87 2373.37 86.70 o 7 7 0 610.57 585.35 49.00 o 8 7 0 1063.61 930.75 86.14 o 9 7 0 209.33 260.62 42.18 o 10 7 0 3.37 59.65 35.63 o 11 7 0 2306.68 2185.99 157.13 o 12 7 0 1681.16 1755.01 125.34 o 13 7 0 328.12 217.24 57.89 o 14 7 0 30.14 59.22 60.58 o 0 8 0 44.57 106.30 119.44 o 1 8 0 2588.11 2700.27 107.99 o 2 8 0 1617.03 1946.02 92.54 o 3 8 0 2124.11 2379.70 98.52 o 4 8 0 45.61 63.10 48.19 o 5 8 0 4434.27 4613.68 152.06 o 6 8 0 1329.23 1606.99 164.39 o 7 8 0 501.02 633.27 55.69 o 8 8 0 29.05 58.62 35.39 o 9 8 0 792.71 861.17 64.64 o 10 8 0 5.64 -17.02 46.24 o 11 8 0 644.25 703.93 75.78 o 12 8 0 2142.75 2443.08 151.06 o 13 8 0 500.59 518.72 89.04 o 1 9 0 15.40 -31.98 39.77 o 2 9 0 961.73 1026.00 76.28 o 3 9 0 267.00 357.98 50.32 o 4 9 0 1893.92 2040.55 89.18 o 5 9 0 0.40 22.59 37.31 o 6 9 0 79.14 105.90 40.51 o 7 9 0 132.09 165.10 62.67 o 8 9 0 34.86 58.59 39.84 o 9 9 0 692.47 642.26 112.28 o 10 9 0 528.98 615.55 87.08 o 11 9 0 9.39 1.51 55.84 o 0 10 0 545.46 704.58 101.47 o 1 10 0 215.72 183.51 60.50 o 2 10 0 3489.64 3830.72 144.04 o 3 10 0 1338.42 1404.84 92.24 o 4 10 0 535.13 627.14 72.42 o 5 10 0 1789.94 1907.53 126.18 o 6 10 0 957.61 873.10 68.83 o 7 10 0 121.73 105.55 45.96 o 8 10 0 1863.26 2168.12 143.05 o 9 10 0 90.49 64.33 53.66 o 10 10 0 15.19 42.52 58.02 o 1 11 0 603.94 639.61 71.00 o 2 11 0 533.54 574.72 71.16 o 3 11 0 385.87 489.00 69.49 o 4 11 0 1631.69 1679.84 107.45 o 5 11 0 64.97 22.64 52.09 o 6 11 0 1363.15 1395.98 154.18 o 7 11 0 32.48 135.87 137.90 o 0 12 0 298.17 508.98 109.53 o 1 12 0 838.21 881.53 85.15 o 2 12 0 449.88 508.35 72.76 o 3 12 0 147.25 116.32 66.16 o 4 12 0 197.24 200.90 60.61 o -17 0 1 28.37 156.51 72.80 o -15 0 1 65.99 120.72 101.20 o -13 0 1 13.54 24.31 34.68 o -11 0 1 362.70 326.99 42.44 o -9 0 1 910.64 657.56 52.26 o -7 0 1 883.24 758.37 55.30 o -5 0 1 477.76 493.14 29.25 o -3 0 1 9521.04 9644.43 164.25 o -1 0 1 15552.44 3214.27 1421.84 o 1 0 1 55015.86 47485.04 466.80 o 3 0 1 18823.81 18751.80 153.29 o 5 0 1 2583.92 2457.68 67.01 o 7 0 1 33376.26 31391.16 673.03 o 9 0 1 1024.76 1082.82 62.67 o 11 0 1 3522.33 3253.21 138.19 o 13 0 1 5532.61 4913.23 158.69 o 15 0 1 892.47 754.55 73.23 o -17 1 1 1239.24 1235.23 167.17 o -16 1 1 383.63 460.29 62.48 o -15 1 1 82.80 71.50 45.50 o -14 1 1 1530.17 1387.22 71.79 o -13 1 1 271.50 195.98 28.93 o -12 1 1 592.15 529.09 41.83 o -11 1 1 4273.68 3805.53 139.32 o -10 1 1 3365.14 3074.00 83.04 o -9 1 1 469.46 420.64 29.31 o -8 1 1 3349.56 3003.41 63.54 o -7 1 1 8143.97 7454.32 91.96 o -6 1 1 1584.88 1589.95 39.62 o -5 1 1 6716.01 6287.82 80.80 o -4 1 1 15981.21 15927.67 116.94 o -3 1 1 1925.29 1954.85 31.23 o -2 1 1 3521.95 3477.54 85.74 o -1 1 1 4986.79 5792.58 117.46 o 0 1 1 15751.52 18383.04 103.32 o 1 1 1 350.75 419.88 18.32 o 2 1 1 1965.12 2081.45 52.82 o 3 1 1 1502.07 1430.61 28.92 o 4 1 1 4981.29 5369.78 124.81 o 5 1 1 7752.35 7580.97 82.85 o 6 1 1 22628.05 21719.23 174.17 o 7 1 1 965.45 911.73 35.91 o 8 1 1 2738.46 2467.06 60.79 o 9 1 1 852.26 731.92 37.04 o 10 1 1 947.57 845.94 43.92 o 11 1 1 628.33 583.46 39.48 o 12 1 1 1586.00 1420.93 59.59 o 13 1 1 2.29 -15.36 27.41 o 14 1 1 2705.01 2468.07 86.40 o 15 1 1 8.73 30.26 31.63 o 16 1 1 1529.16 1571.07 137.46 o -17 2 1 125.30 -27.19 66.27 o -16 2 1 590.36 623.34 101.48 o -15 2 1 273.00 281.42 48.58 o -14 2 1 209.27 122.51 36.01 o -13 2 1 1156.26 1016.09 66.95 o -12 2 1 1130.20 963.46 49.74 o -11 2 1 6.17 6.52 22.99 o -10 2 1 5975.44 5280.37 97.57 o -9 2 1 21.19 0.59 16.47 o -8 2 1 4053.54 3592.72 70.84 o -7 2 1 627.60 645.12 34.80 o -6 2 1 4167.46 3785.43 91.67 o -5 2 1 2524.11 2547.98 56.88 o -4 2 1 9104.82 9870.82 275.74 o -3 2 1 28646.14 28430.26 179.76 o -2 2 1 4917.52 5438.68 154.44 o -1 2 1 1086.54 1218.12 30.75 o 0 2 1 22311.52 25443.03 140.61 o 1 2 1 300.31 334.35 16.93 o 2 2 1 903.13 929.12 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230.56 193.53 38.13 o 10 6 1 212.86 281.06 63.11 o 11 6 1 226.89 234.51 47.16 o 12 6 1 3629.64 3794.99 174.30 o 13 6 1 1487.18 1377.31 117.54 o 14 6 1 5.80 74.43 55.63 o -14 7 1 1044.03 1042.50 182.66 o -13 7 1 888.01 685.77 96.90 o -12 7 1 325.17 467.75 62.02 o -11 7 1 459.33 476.41 55.47 o -10 7 1 489.98 483.39 52.85 o -9 7 1 1401.55 1337.47 73.65 o -8 7 1 2162.82 2061.91 85.64 o -7 7 1 1778.18 1906.35 93.29 o -6 7 1 2276.98 2569.41 124.25 o -5 7 1 3958.80 3812.35 119.97 o -4 7 1 5856.28 6204.72 193.23 o -3 7 1 1655.08 2049.73 81.67 o -2 7 1 53.69 56.05 21.90 o -1 7 1 1028.41 1066.68 42.21 o 0 7 1 31.60 110.55 33.31 o 1 7 1 3364.69 3596.69 104.70 o 2 7 1 2606.23 2796.16 122.51 o 3 7 1 277.27 267.86 33.22 o 4 7 1 2292.00 2448.93 84.46 o 5 7 1 2133.70 2278.09 85.51 o 6 7 1 1893.24 1880.64 78.22 o 7 7 1 834.43 855.47 69.25 o 8 7 1 108.57 84.91 33.47 o 9 7 1 664.42 675.53 57.51 o 10 7 1 0.31 -8.88 48.72 o 11 7 1 855.43 794.30 79.90 o 12 7 1 35.70 33.87 47.67 o 13 7 1 416.31 242.74 58.07 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