#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240520.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_2240520 _cell_angle_alpha 90.000 _cell_angle_beta 101.265 _cell_angle_gamma 90.000 _cell_length_a 31.0860 _cell_length_b 11.4143 _cell_length_c 17.8999 _exptl_crystal_F_000 2616.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file rz5150Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 6 0 0 14694.19 17523.82 593.39 o 8 0 0 196.13 20.17 119.33 o 10 0 0 140038.14 120389.89 1829.68 o 12 0 0 34761.86 33625.07 456.41 o 14 0 0 3226.61 4265.79 227.60 o 16 0 0 854.59 546.62 265.96 o 18 0 0 30198.17 30114.47 452.68 o 20 0 0 27788.08 26555.49 448.01 o 22 0 0 1905.24 2052.74 229.73 o 24 0 0 77.39 94.19 127.78 o 26 0 0 7186.15 7272.25 225.22 o 28 0 0 2391.97 2084.94 188.71 o 30 0 0 9071.94 8247.93 471.17 o 32 0 0 105.88 -182.51 182.51 o 34 0 0 2878.10 3422.14 212.45 o 36 0 0 1200.28 918.28 775.93 o 38 0 0 5391.43 4640.60 496.92 o 5 1 0 87006.62 82183.85 2759.08 o 7 1 0 8718.42 8578.84 105.96 o 9 1 0 5105.84 3831.87 75.93 o 11 1 0 17053.60 18816.36 317.64 o 13 1 0 1999.37 2736.92 152.31 o 15 1 0 990.72 1223.63 135.38 o 17 1 0 11041.62 9970.34 159.37 o 19 1 0 1.59 -11.79 69.39 o 21 1 0 15143.07 14658.39 213.35 o 23 1 0 1757.21 2035.57 104.34 o 25 1 0 334.79 525.81 131.92 o 27 1 0 105.86 259.84 192.73 o 29 1 0 582.97 629.95 204.35 o 31 1 0 77.06 30.98 121.64 o 33 1 0 589.03 349.71 218.92 o 35 1 0 352.20 398.30 157.41 o 37 1 0 0.58 134.00 181.23 o 39 1 0 1008.70 314.32 276.31 o 0 2 0 13750.93 8023.69 2424.96 o 2 2 0 26380.91 20503.55 1609.95 o 4 2 0 19033.02 20313.91 307.61 o 6 2 0 6788.00 6325.29 94.87 o 8 2 0 5221.80 5400.46 76.56 o 10 2 0 91264.70 85120.20 1031.72 o 12 2 0 2313.75 2992.13 149.62 o 14 2 0 3551.94 4977.24 140.06 o 16 2 0 3215.22 2709.96 95.80 o 18 2 0 271.68 366.48 81.56 o 20 2 0 24871.14 24315.61 317.15 o 22 2 0 9628.22 9587.57 189.97 o 24 2 0 80.06 244.18 133.59 o 26 2 0 2749.95 2765.77 154.93 o 28 2 0 570.49 808.69 107.47 o 30 2 0 1260.88 1612.27 200.73 o 32 2 0 169.93 280.66 191.78 o 34 2 0 397.81 427.61 194.74 o 36 2 0 1585.48 1778.15 200.28 o 38 2 0 34.49 -7.69 386.36 o 1 3 0 74.75 -46.03 46.03 o 3 3 0 860.64 507.59 66.99 o 5 3 0 1150.10 1235.17 65.97 o 7 3 0 9866.42 9106.72 92.25 o 9 3 0 2888.29 3951.05 94.84 o 11 3 0 2010.68 2293.91 88.07 o 13 3 0 6032.60 6994.98 108.78 o 15 3 0 793.64 577.01 124.59 o 17 3 0 3546.91 3373.85 86.88 o 19 3 0 8705.07 8411.01 135.28 o 21 3 0 8046.25 7826.33 192.04 o 23 3 0 2236.33 2051.10 151.36 o 25 3 0 4.18 -23.59 107.80 o 27 3 0 10358.33 10723.52 210.08 o 29 3 0 257.07 227.90 136.43 o 31 3 0 4231.88 4185.87 198.40 o 33 3 0 51.41 51.29 112.40 o 35 3 0 12.62 47.09 210.02 o 37 3 0 349.33 865.49 453.59 o 0 4 0 47908.68 56007.41 741.89 o 2 4 0 3314.14 3890.48 77.56 o 4 4 0 75181.42 76369.99 813.00 o 6 4 0 10549.82 10613.45 147.14 o 8 4 0 2185.60 2509.68 103.53 o 10 4 0 6905.31 7208.18 159.10 o 12 4 0 2032.70 2186.30 93.40 o 14 4 0 1193.78 1208.51 60.37 o 16 4 0 3532.98 3515.27 85.46 o 18 4 0 3764.35 3776.13 112.22 o 20 4 0 1805.49 1747.38 94.05 o 22 4 0 1726.41 1748.75 115.52 o 24 4 0 1936.46 1754.07 91.40 o 26 4 0 1311.44 1125.10 110.68 o 28 4 0 218.35 473.51 163.80 o 30 4 0 818.79 1275.28 119.50 o 32 4 0 2934.06 2765.11 224.28 o 34 4 0 251.56 406.74 176.44 o 36 4 0 101.92 -248.77 252.07 o 38 4 0 243.23 182.86 425.06 o 1 5 0 129173.45 119068.84 4276.83 o 3 5 0 2657.28 3267.49 138.39 o 5 5 0 5671.52 5436.80 101.32 o 7 5 0 5128.83 5054.29 77.35 o 9 5 0 1154.55 1200.75 99.07 o 11 5 0 24522.04 23747.72 215.89 o 13 5 0 8364.72 8290.74 133.23 o 15 5 0 267.68 298.89 62.97 o 17 5 0 75.90 50.92 72.00 o 19 5 0 12467.70 12168.33 220.35 o 21 5 0 1378.87 1687.41 114.76 o 23 5 0 12.29 86.07 104.23 o 25 5 0 504.04 694.01 112.90 o 27 5 0 6175.41 6122.90 144.37 o 29 5 0 26.90 14.81 109.25 o 31 5 0 9066.52 9013.18 245.86 o 33 5 0 14.47 134.78 112.66 o 35 5 0 1285.58 917.19 235.16 o 37 5 0 3100.38 2829.92 456.49 o 0 6 0 14271.22 13703.00 273.05 o 2 6 0 142.12 -65.57 102.54 o 4 6 0 11956.95 11937.91 143.76 o 6 6 0 714.27 877.18 94.77 o 8 6 0 5182.75 4965.18 75.05 o 10 6 0 340.84 482.67 89.84 o 12 6 0 787.50 815.31 75.83 o 14 6 0 9196.70 9251.81 148.95 o 16 6 0 734.30 721.65 108.61 o 18 6 0 1591.70 1760.46 106.88 o 20 6 0 106.35 63.24 76.87 o 22 6 0 915.86 998.67 139.97 o 24 6 0 1102.22 1311.53 180.52 o 26 6 0 1811.36 1895.87 168.98 o 28 6 0 83.44 117.80 166.87 o 30 6 0 1014.24 1224.02 246.51 o 32 6 0 300.24 531.28 261.58 o 34 6 0 572.14 -19.94 262.63 o 36 6 0 127.14 756.97 295.18 o 1 7 0 12326.45 12021.18 182.30 o 3 7 0 26324.04 28261.00 330.34 o 5 7 0 3286.97 2904.33 85.47 o 7 7 0 1338.14 1186.88 91.01 o 9 7 0 29185.47 26432.49 298.94 o 11 7 0 9313.00 9495.55 176.40 o 13 7 0 516.86 367.34 107.57 o 15 7 0 4339.13 4452.52 167.83 o 17 7 0 2418.86 2450.29 88.83 o 19 7 0 4501.81 4491.64 174.70 o 21 7 0 19792.25 19749.49 303.26 o 23 7 0 631.63 867.95 113.48 o 25 7 0 151.17 -27.67 116.78 o 27 7 0 362.70 596.67 104.51 o 29 7 0 8.50 -100.03 100.03 o 31 7 0 561.55 698.40 169.39 o 33 7 0 353.68 389.01 282.47 o 0 8 0 25365.20 24354.64 452.58 o 2 8 0 1210.03 1308.40 129.86 o 4 8 0 4101.66 3943.52 109.14 o 6 8 0 11897.37 11490.83 152.40 o 8 8 0 7024.46 7498.00 129.16 o 10 8 0 5733.87 5854.45 229.94 o 12 8 0 2487.96 2617.60 217.04 o 14 8 0 4417.84 4180.67 103.02 o 16 8 0 42.56 103.07 60.31 o 18 8 0 1048.67 906.02 200.94 o 20 8 0 2257.17 2433.10 139.01 o 22 8 0 29.10 -28.46 113.97 o 24 8 0 740.08 1097.47 121.17 o 26 8 0 5215.39 5582.68 209.29 o 28 8 0 613.54 365.11 111.32 o 30 8 0 5444.67 4855.46 247.86 o 32 8 0 1618.97 1995.67 219.08 o 1 9 0 417.35 822.74 90.74 o 3 9 0 600.28 523.63 110.91 o 5 9 0 1826.45 2142.89 135.22 o 7 9 0 2923.34 2807.73 81.92 o 9 9 0 3195.59 3188.41 110.37 o 11 9 0 1053.64 1294.13 76.30 o 13 9 0 698.66 719.60 142.52 o 15 9 0 824.14 816.76 109.99 o 17 9 0 143.28 193.57 96.46 o 19 9 0 95.19 77.56 144.66 o 21 9 0 199.22 205.05 123.36 o 23 9 0 2280.04 2507.15 146.89 o 25 9 0 428.24 244.24 130.71 o 27 9 0 192.14 -78.64 149.27 o 29 9 0 443.41 528.72 365.08 o 31 9 0 729.02 770.48 882.03 o 0 10 0 23332.13 25791.46 554.35 o 2 10 0 6.49 406.88 95.46 o 4 10 0 7337.97 7107.83 206.96 o 6 10 0 6756.43 6734.13 162.06 o 8 10 0 4512.52 4420.63 104.25 o 10 10 0 5430.78 5708.90 144.08 o 12 10 0 525.17 1015.29 168.90 o 14 10 0 3.56 276.75 99.38 o 16 10 0 1039.34 1000.67 87.19 o 18 10 0 43.57 138.85 120.13 o 20 10 0 5763.08 5858.26 207.43 o 22 10 0 1424.14 1101.44 96.44 o 24 10 0 14.79 -137.70 137.70 o 26 10 0 2479.42 2527.23 217.05 o 28 10 0 860.75 448.11 293.27 o 1 11 0 667.94 801.55 165.82 o 3 11 0 1739.65 1490.47 198.30 o 5 11 0 3836.56 3747.70 135.96 o 7 11 0 944.41 1287.02 239.49 o 9 11 0 1627.68 1658.21 86.44 o 11 11 0 92.63 218.01 113.50 o 13 11 0 2943.88 2983.43 136.02 o 15 11 0 254.53 599.09 139.21 o 17 11 0 32.79 420.03 199.58 o 19 11 0 0.89 35.98 117.50 o 21 11 0 253.20 656.77 146.19 o 23 11 0 0.67 -144.76 144.76 o 25 11 0 1908.29 1680.35 399.82 o 0 12 0 847.06 1287.36 265.49 o 2 12 0 2097.00 2575.30 167.36 o 4 12 0 3342.17 3442.35 135.87 o 6 12 0 743.19 872.83 128.88 o 8 12 0 5566.66 5785.60 152.66 o 10 12 0 2692.69 2754.13 172.52 o 12 12 0 1.43 78.44 90.10 o 14 12 0 120.98 228.87 118.27 o 16 12 0 2250.75 2379.42 218.11 o 18 12 0 267.18 159.24 147.00 o 20 12 0 7471.07 6849.87 1146.10 o 22 12 0 3960.63 3222.53 346.26 o 1 13 0 2199.04 2253.16 209.75 o 3 13 0 1831.12 1881.20 167.27 o 5 13 0 153.36 624.02 136.68 o 7 13 0 2074.30 2010.94 189.32 o 9 13 0 9.80 74.24 200.65 o 11 13 0 871.60 848.40 170.40 o 13 13 0 269.99 210.07 162.72 o 15 13 0 351.56 -15.88 183.39 o 17 13 0 116.62 471.26 347.83 o 19 13 0 62.34 255.30 353.12 o 0 14 0 2587.85 2621.94 546.88 o 2 14 0 725.91 830.53 211.13 o 4 14 0 11.81 -110.34 178.30 o 6 14 0 0.04 287.30 260.00 o 8 14 0 359.01 157.33 169.26 o 10 14 0 2311.66 1987.29 246.44 o 12 14 0 636.18 315.64 670.18 o -39 1 1 869.92 474.40 248.20 o -37 1 1 2726.46 2836.07 201.13 o -35 1 1 364.28 627.43 136.11 o -33 1 1 406.71 344.72 110.43 o -31 1 1 4803.47 4772.94 219.34 o -29 1 1 360.91 174.39 150.25 o -27 1 1 10309.95 9831.70 269.18 o -25 1 1 17.61 4.28 124.18 o -23 1 1 30.78 263.30 113.26 o -21 1 1 12856.32 13300.96 185.65 o -19 1 1 2355.22 2297.15 116.79 o -17 1 1 1295.86 733.51 145.82 o -15 1 1 199.19 382.91 153.44 o -13 1 1 1838.17 2028.59 91.80 o -11 1 1 45731.76 45175.78 399.22 o -9 1 1 17523.98 16710.25 167.30 o -7 1 1 5682.62 4958.66 93.02 o -5 1 1 38336.62 34367.43 2236.85 o 3 1 1 44940.11 5463.34 1482.93 o 5 1 1 403.70 1400.84 441.76 o 7 1 1 4317.15 3698.07 150.18 o 9 1 1 18047.09 16424.92 177.80 o 11 1 1 55726.39 52079.40 450.20 o 13 1 1 654.35 1666.84 137.25 o 15 1 1 5053.11 5224.86 189.85 o 17 1 1 2501.14 2789.55 217.31 o 19 1 1 14912.81 14212.46 252.81 o 21 1 1 5126.58 4674.38 148.86 o 23 1 1 5669.57 5602.47 167.16 o 25 1 1 9028.19 8367.29 189.55 o 27 1 1 2853.92 2695.46 158.19 o 29 1 1 10944.74 11067.33 206.73 o 31 1 1 1446.62 1259.62 210.49 o 33 1 1 917.96 992.24 154.89 o 35 1 1 461.84 314.86 168.58 o 37 1 1 2680.08 2887.24 293.83 o 39 1 1 1217.79 1214.09 296.54 o -38 2 1 306.44 289.86 205.38 o -36 2 1 497.47 351.82 209.00 o -34 2 1 2620.47 2846.41 149.87 o -32 2 1 105.62 -10.99 124.44 o -30 2 1 1043.97 1388.82 109.04 o -28 2 1 3179.05 3593.68 251.62 o -26 2 1 4748.29 4816.49 148.99 o -24 2 1 2269.13 2165.17 111.29 o -22 2 1 31807.23 32840.04 343.13 o -20 2 1 10456.18 10252.77 160.01 o -18 2 1 9046.95 8438.94 137.00 o -16 2 1 26546.42 26703.29 274.56 o -14 2 1 1764.96 2288.84 137.74 o -12 2 1 4194.44 5272.48 111.78 o -10 2 1 92.68 184.98 69.58 o -8 2 1 38469.52 37766.81 297.73 o -6 2 1 11290.99 10495.42 107.27 o -4 2 1 10599.14 10897.24 155.59 o -2 2 1 8712.21 9397.99 558.17 o 0 2 1 152105.17 104582.03 9880.88 o 2 2 1 10078.84 10584.79 254.75 o 4 2 1 3835.53 4330.94 82.20 o 6 2 1 6370.52 5940.60 103.19 o 8 2 1 28676.50 28340.34 245.54 o 10 2 1 7405.65 6567.73 99.45 o 12 2 1 34970.55 37952.80 369.19 o 14 2 1 1541.50 1879.72 311.05 o 16 2 1 29081.88 27433.47 303.04 o 18 2 1 4853.17 4399.93 170.08 o 20 2 1 40391.00 39859.00 395.73 o 22 2 1 8117.55 8162.51 168.43 o 24 2 1 8885.05 8649.31 176.18 o 26 2 1 954.78 1277.08 143.28 o 28 2 1 3771.55 4190.13 219.53 o 30 2 1 254.62 212.30 139.32 o 32 2 1 922.91 977.67 256.15 o 34 2 1 227.73 -97.36 151.33 o 36 2 1 1.20 794.84 480.79 o 38 2 1 504.07 846.39 490.52 o -39 3 1 481.42 1887.60 1491.15 o -37 3 1 819.91 749.00 198.00 o -35 3 1 1874.89 1845.21 146.70 o -33 3 1 1651.93 1831.40 288.69 o -31 3 1 123.41 146.07 93.13 o -29 3 1 2303.93 2300.62 146.41 o -27 3 1 14.98 88.67 154.29 o -25 3 1 2964.08 2975.29 128.49 o -23 3 1 2272.14 2365.84 100.94 o -21 3 1 16227.99 16103.31 264.52 o -19 3 1 576.62 782.42 74.65 o -17 3 1 39640.24 39336.07 357.93 o -15 3 1 391.25 342.49 116.38 o -13 3 1 29108.97 31108.95 331.88 o -11 3 1 76071.38 77283.87 741.47 o -9 3 1 17774.79 16012.58 158.54 o -7 3 1 14717.55 17145.94 158.15 o -5 3 1 19.51 -26.18 26.18 o -3 3 1 2596.27 2025.82 63.49 o -1 3 1 110558.27 103488.22 2650.58 o 1 3 1 1680.72 1509.76 74.91 o 3 3 1 544.49 378.51 58.52 o 5 3 1 24553.65 24044.11 203.04 o 7 3 1 8.34 -43.04 43.04 o 9 3 1 70457.16 67116.48 546.38 o 11 3 1 2999.37 4003.54 159.14 o 13 3 1 24579.32 23285.29 265.24 o 15 3 1 9299.66 9665.04 190.85 o 17 3 1 11054.44 11371.68 178.20 o 19 3 1 27901.50 28346.30 312.49 o 21 3 1 24888.20 25297.75 320.84 o 23 3 1 1.88 220.54 122.83 o 25 3 1 1739.69 1700.02 130.50 o 27 3 1 2779.37 3022.57 136.79 o 29 3 1 333.28 224.29 129.06 o 31 3 1 1607.68 1865.02 191.18 o 33 3 1 3303.69 3414.58 175.95 o 35 3 1 101.72 -181.98 181.98 o 37 3 1 55.89 432.72 248.20 o -38 4 1 4961.22 3966.87 407.00 o -36 4 1 3.95 332.39 178.09 o -34 4 1 538.28 731.35 201.77 o -32 4 1 2339.02 2847.31 174.94 o -30 4 1 8750.91 8530.19 231.30 o -28 4 1 7667.84 8193.46 150.99 o -26 4 1 7433.52 7769.79 171.98 o -24 4 1 927.13 1159.11 181.87 o -22 4 1 115.41 24.19 126.19 o -20 4 1 8285.14 7914.31 129.11 o -18 4 1 1044.31 938.00 70.56 o -16 4 1 4629.88 4691.51 130.28 o -14 4 1 3801.19 3624.88 87.85 o -12 4 1 13402.91 14909.45 165.89 o -10 4 1 2819.28 2721.13 118.58 o -8 4 1 3439.55 3854.12 115.54 o -6 4 1 3342.76 3690.34 75.34 o -4 4 1 8433.35 11073.41 135.91 o -2 4 1 65375.18 60291.25 1583.96 o 0 4 1 21163.01 18737.62 190.03 o 2 4 1 3555.06 4113.12 117.22 o 4 4 1 18099.16 17299.45 165.62 o 6 4 1 1012.00 1566.30 101.90 o 8 4 1 15687.07 16575.35 159.59 o 10 4 1 7932.07 6343.25 151.92 o 12 4 1 15325.81 14868.00 268.15 o 14 4 1 11982.12 11448.12 154.95 o 16 4 1 5231.55 5081.80 141.43 o 18 4 1 328.95 399.17 66.65 o 20 4 1 8989.87 8444.83 176.40 o 22 4 1 511.81 602.27 103.63 o 24 4 1 1412.70 1638.22 128.73 o 26 4 1 7173.70 7082.88 159.36 o 28 4 1 44.21 -127.79 134.35 o 30 4 1 12183.25 12924.28 248.82 o 32 4 1 117.65 10.65 210.23 o 34 4 1 2871.23 3265.72 272.71 o 36 4 1 416.40 41.48 247.56 o -37 5 1 224.62 810.12 469.60 o -35 5 1 121.22 621.39 209.82 o -33 5 1 381.24 570.69 105.04 o -31 5 1 1402.99 1705.83 153.55 o -29 5 1 176.42 75.72 112.97 o -27 5 1 2584.56 2634.69 144.54 o -25 5 1 5021.23 5230.90 136.02 o -23 5 1 652.10 437.09 106.37 o -21 5 1 164.05 55.56 95.95 o -19 5 1 10.77 97.08 88.09 o -17 5 1 1095.92 1109.94 118.71 o -15 5 1 4285.07 4538.59 97.39 o -13 5 1 7252.12 7245.58 119.70 o -11 5 1 3283.20 3648.75 90.29 o -9 5 1 1612.03 1763.94 105.64 o -7 5 1 139.34 386.93 130.09 o -5 5 1 786.94 986.38 144.46 o -3 5 1 2742.77 3987.55 90.20 o -1 5 1 1936.92 3033.93 123.72 o 1 5 1 3570.53 4066.42 253.18 o 3 5 1 6473.14 7480.02 140.72 o 5 5 1 1459.28 1476.55 69.64 o 7 5 1 367.17 532.24 88.55 o 9 5 1 3823.93 4405.11 144.38 o 11 5 1 5031.21 5623.53 95.86 o 13 5 1 17619.42 16801.70 180.79 o 15 5 1 1827.49 1819.25 105.24 o 17 5 1 2429.71 2417.98 82.16 o 19 5 1 1611.29 1795.56 113.46 o 21 5 1 93.39 225.22 106.41 o 23 5 1 6.75 43.40 120.41 o 25 5 1 850.62 644.86 124.03 o 27 5 1 191.47 267.06 94.84 o 29 5 1 734.62 649.62 198.28 o 31 5 1 1332.51 1630.47 198.92 o 33 5 1 30.03 497.84 139.86 o 35 5 1 30.19 -194.30 194.30 o -36 6 1 254.20 -40.50 330.67 o -34 6 1 7.49 -260.23 260.23 o -32 6 1 2294.56 2111.82 214.57 o -30 6 1 1390.20 1644.10 139.93 o -28 6 1 6826.72 6764.00 302.15 o -26 6 1 1481.46 1316.03 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