#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020413.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_2020413 _cell_angle_alpha 90.000 _cell_angle_beta 96.254 _cell_angle_gamma 90.000 _cell_length_a 19.4899 _cell_length_b 9.9855 _cell_length_c 15.5401 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file qs3053Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 658.42 _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 2 0 0 197259.25 192765.14 5901.40 o 4 0 0 74260.47 68645.70 3495.84 o 6 0 0 4386.76 4536.47 90.02 o 8 0 0 7245.21 7684.32 183.28 o 10 0 0 1879.63 1843.32 46.27 o 12 0 0 366.13 369.86 18.06 o 14 0 0 6440.11 6995.86 147.87 o 16 0 0 13087.10 13537.64 300.12 o 18 0 0 38101.32 40352.47 763.72 o 20 0 0 4702.02 4811.79 117.89 o 22 0 0 9402.89 9489.53 210.82 o 1 1 0 114238.62 125472.95 2223.51 o 3 1 0 34738.56 34384.25 1314.24 o 5 1 0 11604.59 11264.47 163.91 o 7 1 0 11886.19 11631.35 156.29 o 9 1 0 23248.10 25178.00 331.84 o 11 1 0 3249.15 3609.72 57.01 o 13 1 0 1640.94 1663.16 32.75 o 15 1 0 13201.72 14068.56 197.21 o 17 1 0 10120.79 10472.69 153.70 o 19 1 0 9436.97 9779.23 147.51 o 21 1 0 8537.69 8618.34 150.64 o 23 1 0 6742.52 6871.68 146.53 o 0 2 0 44969.51 43547.52 2742.54 o 2 2 0 206823.20 216979.64 3832.70 o 4 2 0 6594.10 6181.05 103.38 o 6 2 0 1073.98 815.57 15.04 o 8 2 0 8311.11 8691.97 130.39 o 10 2 0 27.00 -1.20 4.14 o 12 2 0 542.01 615.98 21.45 o 14 2 0 3781.66 4029.84 65.86 o 16 2 0 19818.04 21332.74 292.88 o 18 2 0 7203.14 7179.68 141.79 o 20 2 0 14096.74 14278.28 403.28 o 22 2 0 3812.43 3814.88 94.19 o 1 3 0 10125.31 9209.90 121.57 o 3 3 0 42443.14 42451.29 1001.55 o 5 3 0 6588.86 6531.03 111.87 o 7 3 0 1011.54 1431.94 24.52 o 9 3 0 1252.81 1268.78 24.40 o 11 3 0 2640.33 2985.70 49.22 o 13 3 0 49.07 29.65 6.44 o 15 3 0 7.21 -9.97 7.16 o 17 3 0 4.41 -3.44 12.95 o 19 3 0 1118.27 1237.44 63.83 o 21 3 0 1590.18 1602.57 64.86 o 0 4 0 8930.80 9143.14 169.11 o 2 4 0 6.53 22.70 15.19 o 4 4 0 6294.86 6873.72 112.96 o 6 4 0 10246.79 11136.98 165.53 o 8 4 0 135.07 170.30 23.51 o 10 4 0 2811.55 3113.71 89.37 o 12 4 0 26.48 29.80 9.28 o 14 4 0 96.95 78.70 11.68 o 16 4 0 387.90 445.20 41.74 o 18 4 0 68.58 59.79 13.83 o 20 4 0 125.82 80.71 17.39 o 1 5 0 21734.65 22777.02 275.34 o 3 5 0 17404.63 18460.84 265.40 o 5 5 0 391.52 435.19 14.78 o 7 5 0 10.54 18.36 9.48 o 9 5 0 6004.88 6261.71 115.47 o 11 5 0 492.86 548.11 30.71 o 13 5 0 563.10 541.66 24.91 o 15 5 0 1760.54 1859.38 51.38 o 17 5 0 43.01 27.98 12.31 o 19 5 0 740.11 772.05 35.99 o 21 5 0 792.08 780.40 38.09 o 0 6 0 19472.24 18552.75 347.00 o 2 6 0 22066.10 22173.64 289.99 o 4 6 0 3730.96 3507.32 60.86 o 6 6 0 3791.66 3690.96 65.01 o 8 6 0 3042.79 3168.86 59.41 o 10 6 0 4101.83 4179.23 76.36 o 12 6 0 176.11 123.45 12.36 o 14 6 0 1639.38 1767.30 59.91 o 16 6 0 3135.16 3157.17 102.30 o 18 6 0 1818.10 1772.45 55.84 o 20 6 0 2747.87 2834.31 81.15 o 1 7 0 23672.59 23519.88 338.41 o 3 7 0 16658.25 16700.74 245.58 o 5 7 0 8732.32 9003.96 140.47 o 7 7 0 98.75 99.84 9.62 o 9 7 0 730.05 813.86 26.19 o 11 7 0 493.68 476.64 24.73 o 13 7 0 3910.14 3924.10 79.96 o 15 7 0 3226.27 3331.11 73.22 o 17 7 0 2805.62 2849.38 67.70 o 0 8 0 30475.15 29879.00 941.52 o 2 8 0 15764.10 15754.52 299.68 o 4 8 0 9323.92 9554.87 149.19 o 6 8 0 11988.77 12309.61 189.35 o 8 8 0 4696.50 4708.41 84.87 o 10 8 0 104.17 112.15 12.36 o 12 8 0 50.72 16.20 8.76 o 14 8 0 547.56 585.91 25.94 o 16 8 0 2574.18 2616.71 100.00 o 1 9 0 17904.46 17216.07 399.20 o 3 9 0 20333.40 19117.81 362.63 o 5 9 0 7784.81 7347.18 158.79 o 7 9 0 8274.52 8255.28 136.04 o 9 9 0 1122.67 1184.11 35.53 o 11 9 0 178.40 195.82 18.64 o 13 9 0 51.94 65.64 17.36 o 15 9 0 1439.22 1490.22 44.97 o 0 10 0 11104.47 10770.73 373.94 o 2 10 0 10352.20 10071.72 407.19 o 4 10 0 4613.55 4692.97 113.20 o 6 10 0 3488.51 3436.03 91.73 o 8 10 0 778.61 795.69 38.85 o 10 10 0 196.55 194.36 18.76 o 12 10 0 101.37 93.53 13.72 o 1 11 0 3797.50 3672.27 114.12 o 3 11 0 3149.59 3016.83 98.82 o 5 11 0 2088.15 1989.12 65.58 o 7 11 0 317.24 393.96 42.67 o 9 11 0 306.43 307.14 28.27 o -23 1 1 137.37 123.63 29.26 o -21 1 1 532.00 475.72 24.13 o -19 1 1 560.74 656.09 30.16 o -17 1 1 421.76 440.16 17.95 o -15 1 1 226.79 206.51 11.64 o -13 1 1 3385.45 3840.50 71.98 o -11 1 1 13092.69 14448.92 196.85 o -9 1 1 27410.04 29569.26 388.70 o -7 1 1 9985.94 10166.65 137.25 o -5 1 1 11031.52 11075.69 146.86 o -3 1 1 92849.58 93725.16 5396.89 o -1 1 1 2589.47 2634.14 50.90 o 1 1 1 1802.18 1930.54 73.50 o 3 1 1 22406.31 22638.74 353.41 o 5 1 1 714.50 820.93 16.15 o 7 1 1 36.91 70.36 5.83 o 9 1 1 11725.13 12305.43 183.82 o 11 1 1 9235.82 9306.94 143.38 o 13 1 1 3547.22 3828.08 62.36 o 15 1 1 1708.60 1823.98 37.19 o 17 1 1 563.64 545.67 21.80 o 19 1 1 85.15 109.79 14.85 o 21 1 1 2419.59 2537.39 81.56 o 23 1 1 132.20 81.01 16.75 o -22 2 1 2643.94 2629.70 79.24 o -20 2 1 1811.57 1816.30 67.07 o -18 2 1 1818.61 1801.67 52.10 o -16 2 1 4521.30 4770.06 77.96 o -14 2 1 477.93 455.46 15.96 o -12 2 1 10782.59 11499.13 160.53 o -10 2 1 16085.29 17043.51 229.26 o -8 2 1 50233.14 51879.09 673.74 o -6 2 1 10092.63 9456.61 127.88 o -4 2 1 114058.98 109077.61 7832.38 o -2 2 1 60774.38 60342.10 1806.05 o 0 2 1 3556.11 3440.91 56.83 o 2 2 1 28404.15 29403.01 539.95 o 4 2 1 7134.09 7357.19 108.18 o 6 2 1 775.69 869.08 24.00 o 8 2 1 1870.73 1860.61 31.23 o 10 2 1 17008.47 17204.57 231.60 o 12 2 1 15042.42 15469.85 211.53 o 14 2 1 18218.76 19174.91 261.89 o 16 2 1 11479.07 11677.41 168.77 o 18 2 1 4822.57 4656.81 114.72 o 20 2 1 7098.88 7084.33 144.57 o 22 2 1 2788.49 2842.90 77.15 o -21 3 1 3641.62 3537.64 88.42 o -19 3 1 479.59 486.11 26.82 o -17 3 1 913.53 967.86 44.15 o -15 3 1 340.98 350.08 20.40 o -13 3 1 7692.67 8390.03 128.36 o -11 3 1 37414.04 39203.40 514.87 o -9 3 1 36558.65 36336.84 475.73 o -7 3 1 44226.52 45725.19 651.24 o -5 3 1 92656.55 88874.62 4281.40 o -3 3 1 59874.88 57889.49 1737.37 o -1 3 1 10052.06 9423.75 124.48 o 1 3 1 16776.12 16751.63 217.02 o 3 3 1 1110.53 1274.82 24.18 o 5 3 1 296.90 260.55 10.12 o 7 3 1 17916.36 19890.32 263.40 o 9 3 1 20993.97 21728.68 288.86 o 11 3 1 43204.77 45858.90 600.22 o 13 3 1 31993.12 33042.77 439.18 o 15 3 1 4364.53 4545.33 94.55 o 17 3 1 6734.96 6804.20 135.07 o 19 3 1 11946.20 11911.80 220.68 o 21 3 1 4140.09 4098.71 145.09 o -22 4 1 3472.77 3760.18 95.78 o -20 4 1 2338.08 2248.91 100.44 o -18 4 1 47.29 55.85 12.59 o -16 4 1 0.71 -3.66 9.11 o -14 4 1 10760.89 11563.89 279.22 o -12 4 1 9933.36 10548.30 185.91 o -10 4 1 25430.02 26354.68 429.09 o -8 4 1 40205.94 40869.41 650.75 o -6 4 1 92697.03 92891.04 3143.87 o -4 4 1 41391.76 40600.06 669.12 o -2 4 1 105538.20 102095.59 3359.88 o 0 4 1 57006.10 56547.44 630.42 o 2 4 1 23045.32 22585.72 292.63 o 4 4 1 4988.93 4826.80 76.26 o 6 4 1 9403.98 10279.17 173.39 o 8 4 1 13047.48 12805.16 212.16 o 10 4 1 23557.91 25033.73 408.68 o 12 4 1 32111.46 33597.64 621.83 o 14 4 1 8294.02 8889.54 163.86 o 16 4 1 16845.01 17150.48 340.41 o 18 4 1 13019.36 12821.71 304.78 o 20 4 1 6765.06 7095.12 201.02 o -21 5 1 1532.46 1550.58 53.67 o -19 5 1 975.13 920.80 49.88 o -17 5 1 15.24 -10.43 8.80 o -15 5 1 482.79 536.91 26.07 o -13 5 1 14223.52 15041.11 384.00 o -11 5 1 23469.91 25013.22 562.46 o -9 5 1 14642.78 15888.25 237.20 o -7 5 1 48130.98 48030.94 677.71 o -5 5 1 44692.62 44187.52 622.21 o -3 5 1 22219.00 20017.70 287.48 o -1 5 1 34656.30 34720.57 416.36 o 1 5 1 30725.04 30616.69 368.14 o 3 5 1 16684.99 17119.53 247.47 o 5 5 1 1434.92 1665.99 37.90 o 7 5 1 3045.67 3009.97 55.38 o 9 5 1 2833.35 2999.58 63.93 o 11 5 1 15268.13 16011.22 306.58 o 13 5 1 3779.06 3948.15 97.90 o 15 5 1 8929.87 9543.77 177.50 o 17 5 1 16624.52 17118.43 310.54 o 19 5 1 14040.16 14564.91 285.50 o -20 6 1 1021.87 1037.32 42.83 o -18 6 1 1202.66 1213.49 66.71 o -16 6 1 26.79 0.42 10.55 o -14 6 1 580.04 545.73 26.79 o -12 6 1 467.45 467.54 21.15 o -10 6 1 6182.83 6529.66 119.97 o -8 6 1 21979.11 22958.51 335.49 o -6 6 1 15690.87 16163.63 238.92 o -4 6 1 27584.96 28370.18 405.74 o -2 6 1 16665.72 16361.34 216.36 o 0 6 1 21455.43 21791.76 264.94 o 2 6 1 18150.09 18323.54 241.67 o 4 6 1 2914.12 3059.19 54.49 o 6 6 1 533.84 574.01 18.90 o 8 6 1 6554.28 6791.61 111.31 o 10 6 1 18813.56 19442.26 289.86 o 12 6 1 2319.69 2435.91 59.00 o 14 6 1 15826.68 15966.06 278.11 o 16 6 1 9694.83 9814.85 185.33 o 18 6 1 9827.97 9701.37 188.08 o -17 7 1 4.49 -3.59 10.33 o -15 7 1 2857.48 2771.39 64.23 o -13 7 1 3452.37 3780.96 75.29 o -11 7 1 2691.92 2751.10 57.81 o -9 7 1 7377.65 7420.58 122.82 o -7 7 1 82.87 71.21 8.64 o -5 7 1 3020.96 2953.16 55.19 o -3 7 1 4919.92 5000.27 83.29 o -1 7 1 8042.40 8116.00 125.34 o 1 7 1 10926.09 10674.94 160.24 o 3 7 1 7258.52 6983.68 111.19 o 5 7 1 555.30 573.17 19.22 o 7 7 1 2505.72 2412.89 49.35 o 9 7 1 5112.81 5208.04 91.36 o 11 7 1 640.73 664.91 25.25 o 13 7 1 1903.90 1973.28 56.31 o 15 7 1 2750.57 2833.11 64.19 o 17 7 1 3643.95 4011.15 151.31 o -16 8 1 228.19 206.22 24.94 o -14 8 1 0.36 -6.58 8.22 o -12 8 1 1024.94 1099.35 34.29 o -10 8 1 1078.39 1038.20 31.66 o -8 8 1 505.88 548.72 21.89 o -6 8 1 2859.55 2864.71 56.60 o -4 8 1 1264.61 1240.61 32.28 o -2 8 1 3815.85 3445.71 83.76 o 0 8 1 2347.67 2179.97 70.58 o 2 8 1 877.94 973.07 36.19 o 4 8 1 2966.33 3132.50 59.26 o 6 8 1 1494.00 1453.82 36.63 o 8 8 1 352.16 351.62 18.25 o 10 8 1 912.40 938.86 30.56 o 12 8 1 593.26 633.50 52.71 o 14 8 1 307.70 310.20 20.05 o 16 8 1 977.56 933.12 35.08 o -15 9 1 3.47 7.99 12.10 o -13 9 1 32.39 1.90 11.11 o -11 9 1 6.73 12.19 9.85 o -9 9 1 355.41 344.52 19.17 o -7 9 1 324.27 332.59 20.30 o -5 9 1 2367.49 2348.00 68.02 o -3 9 1 363.39 394.91 25.27 o -1 9 1 0.72 -8.31 9.40 o 1 9 1 39.05 54.20 15.14 o 3 9 1 649.59 706.95 31.84 o 5 9 1 147.29 215.85 20.25 o 7 9 1 708.63 747.41 26.30 o 9 9 1 170.22 191.71 17.39 o 11 9 1 192.99 233.00 30.80 o 13 9 1 595.60 595.98 27.80 o 15 9 1 183.57 262.93 24.04 o -12 10 1 2.25 11.14 11.75 o -10 10 1 1515.83 1589.59 51.83 o -8 10 1 4114.22 4122.51 106.92 o -6 10 1 4811.54 4887.55 126.47 o -4 10 1 1769.13 1805.60 58.32 o -2 10 1 3667.26 3332.39 102.36 o 0 10 1 1282.17 1337.70 56.28 o 2 10 1 157.89 158.72 21.15 o 4 10 1 4489.89 4166.07 102.87 o 6 10 1 34.79 8.26 11.19 o 8 10 1 480.19 488.68 32.92 o 10 10 1 635.52 689.24 31.94 o 12 10 1 335.88 356.34 21.44 o -9 11 1 2364.27 2465.67 78.44 o -7 11 1 2836.66 3053.51 88.49 o -5 11 1 7510.33 7395.88 165.85 o -3 11 1 4329.33 4432.56 131.75 o -1 11 1 2292.66 2303.17 83.47 o 1 11 1 1131.10 1062.65 79.79 o 3 11 1 2086.49 1893.10 86.47 o 5 11 1 25.06 36.56 14.41 o 7 11 1 617.78 667.23 37.04 o 9 11 1 1153.07 1126.77 49.42 o -22 0 2 338.77 322.37 24.98 o -20 0 2 3607.35 3696.31 150.30 o -18 0 2 5816.06 5949.18 135.16 o -16 0 2 12405.20 13081.74 263.61 o -14 0 2 37279.68 39358.71 735.42 o -12 0 2 83924.09 88504.95 1620.75 o -10 0 2 52055.38 52333.87 963.51 o -8 0 2 41231.89 40169.41 739.72 o -6 0 2 3786.07 3202.99 68.75 o -4 0 2 33138.76 33807.67 745.82 o -2 0 2 3246.10 3629.80 86.44 o 0 0 2 6999.64 6728.56 220.55 o 2 0 2 376.40 372.27 14.96 o 4 0 2 36046.25 35596.68 652.16 o 6 0 2 105673.27 102065.52 1914.74 o 8 0 2 66567.09 64867.66 1575.92 o 10 0 2 53430.76 52014.11 1192.36 o 12 0 2 19354.82 20101.21 471.51 o 14 0 2 9052.14 9277.40 190.50 o 16 0 2 9356.08 9548.59 199.93 o 18 0 2 4740.91 5060.57 120.15 o 20 0 2 404.02 428.63 33.72 o 22 0 2 63.79 56.18 16.07 o -23 1 2 61.12 25.19 13.75 o -21 1 2 1517.97 1525.69 59.58 o -19 1 2 6341.02 6473.69 104.53 o -17 1 2 4338.92 4697.39 83.40 o -15 1 2 19672.90 20860.42 285.03 o -13 1 2 49317.36 50923.08 666.83 o -11 1 2 55985.68 57173.58 744.36 o -9 1 2 18593.48 17266.41 230.86 o -7 1 2 18262.17 17314.76 229.27 o -5 1 2 26264.51 25601.12 491.84 o -3 1 2 34.72 32.40 4.25 o -1 1 2 1612.91 1530.80 27.91 o 1 1 2 217.43 294.22 6.79 o 3 1 2 24428.37 24134.66 313.98 o 5 1 2 67419.91 65499.80 940.71 o 7 1 2 39811.25 39133.98 552.85 o 9 1 2 47625.81 46153.30 707.24 o 11 1 2 28919.58 28475.16 376.81 o 13 1 2 16512.57 16982.71 232.35 o 15 1 2 5117.62 5379.31 85.11 o 17 1 2 16100.40 16384.37 231.09 o 19 1 2 3033.83 3084.97 59.40 o 21 1 2 12.51 2.06 12.47 o -22 2 2 1481.03 1440.16 51.48 o -20 2 2 182.48 143.57 16.98 o -18 2 2 1866.91 1981.43 55.58 o -16 2 2 8186.85 8602.98 128.16 o -14 2 2 12529.44 13276.09 237.86 o -12 2 2 27129.93 27746.85 369.00 o -10 2 2 62149.35 65554.66 903.66 o -8 2 2 18354.04 18051.95 240.09 o -6 2 2 13389.99 13014.37 173.66 o -4 2 2 19.05 33.44 8.69 o -2 2 2 24428.85 25351.70 545.85 o 0 2 2 51.97 63.45 4.51 o 2 2 2 5496.28 5646.85 84.43 o 4 2 2 19964.62 19849.67 269.38 o 6 2 2 37130.86 36875.04 521.14 o 8 2 2 84568.31 84570.88 1727.72 o 10 2 2 16477.68 16293.91 242.65 o 12 2 2 11916.73 12280.50 171.21 o 14 2 2 11741.81 12044.97 170.99 o 16 2 2 8502.48 8555.40 128.02 o 18 2 2 1843.52 1850.89 53.62 o 20 2 2 1339.65 1278.51 44.97 o 22 2 2 1.67 13.07 12.23 o -21 3 2 3.79 -12.46 10.27 o -19 3 2 13.92 -7.86 13.91 o -17 3 2 1832.35 1880.48 72.01 o -15 3 2 2648.09 2800.66 104.71 o -13 3 2 5834.90 6218.74 162.77 o -11 3 2 9602.14 9693.45 136.70 o -9 3 2 15378.31 15955.91 214.97 o -7 3 2 16968.18 16263.41 221.55 o -5 3 2 412.57 631.34 15.49 o -3 3 2 21023.54 21518.81 372.97 o -1 3 2 3671.27 3979.15 51.66 o 1 3 2 196.27 220.33 6.69 o 3 3 2 7143.68 6971.43 94.91 o 5 3 2 7930.06 7569.89 113.86 o 7 3 2 13412.59 13189.52 192.70 o 9 3 2 9067.15 9133.86 127.84 o 11 3 2 9536.89 9691.52 137.24 o 13 3 2 4222.05 4303.88 69.48 o 15 3 2 13421.32 14167.54 247.54 o 17 3 2 3.27 4.06 10.34 o 19 3 2 173.23 149.10 17.22 o 21 3 2 33.51 20.27 13.14 o -22 4 2 11.40 3.48 12.04 o -20 4 2 0.49 -4.12 12.47 o -18 4 2 53.99 45.15 12.96 o -16 4 2 17.80 23.26 9.97 o -14 4 2 378.41 373.09 20.86 o -12 4 2 454.84 504.15 22.64 o -10 4 2 8001.62 8747.38 175.31 o -8 4 2 8388.99 9340.56 143.25 o -6 4 2 1726.20 1858.24 36.51 o -4 4 2 28.07 39.46 4.89 o -2 4 2 247.41 266.95 8.22 o 0 4 2 16048.69 16742.79 189.87 o 2 4 2 3322.72 3482.18 50.94 o 4 4 2 0.57 5.67 2.44 o 6 4 2 6457.51 7151.23 124.55 o 8 4 2 3148.89 3175.17 50.00 o 10 4 2 2525.75 2622.43 58.01 o 12 4 2 972.63 958.17 31.61 o 14 4 2 3090.00 3143.44 71.47 o 16 4 2 2.34 -2.27 8.56 o 18 4 2 238.78 210.30 19.83 o 20 4 2 2.31 -0.81 11.13 o -21 5 2 22.47 -1.48 12.09 o -19 5 2 202.90 206.97 20.29 o -17 5 2 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