#------------------------------------------------------------------------------ #$Date: 2017-08-31 16:47:12 +0300 (Thu, 31 Aug 2017) $ #$Revision: 200031 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020864.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_2020864 _cell_angle_alpha 90.000 _cell_angle_beta 118.396 _cell_angle_gamma 90.000 _cell_length_a 17.6373 _cell_length_b 9.4076 _cell_length_c 14.7798 _exptl_crystal_F_000 1212.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file og5072123tmpcubr4sup13.hkl _cod_data_source_block 123tmpcubr4 _shelx_title ' shelx in C12/c1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 610.68 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4 0 0 2306.76 2247.21 44.93 o 6 0 0 711.16 695.99 34.02 o 8 0 0 13422.01 12786.02 238.46 o 10 0 0 12686.31 12589.55 261.81 o 12 0 0 1571.59 1563.54 65.40 o 14 0 0 2768.78 2678.73 96.91 o 16 0 0 1508.59 1573.47 83.80 o 18 0 0 72.50 15.13 47.65 o 20 0 0 429.46 252.10 78.05 o 3 1 0 52406.30 50485.99 1079.15 o 5 1 0 90962.73 86728.30 2103.24 o 7 1 0 159.20 128.57 18.03 o 9 1 0 12209.81 11814.84 321.16 o 11 1 0 10312.32 10287.45 225.45 o 13 1 0 5.87 -20.17 50.42 o 15 1 0 71.43 110.92 42.82 o 17 1 0 167.72 131.09 42.83 o 19 1 0 654.03 441.20 88.53 o 0 2 0 2682.18 2827.29 107.23 o 2 2 0 1573.25 1554.64 82.28 o 4 2 0 13640.68 11953.45 864.88 o 6 2 0 18709.38 17741.63 982.16 o 8 2 0 61.86 10.08 29.47 o 10 2 0 207.41 206.72 45.30 o 12 2 0 1558.22 1568.56 82.29 o 14 2 0 3375.11 3516.54 122.20 o 16 2 0 2125.15 2224.28 133.12 o 18 2 0 211.56 282.35 65.49 o 1 3 0 1143.02 1172.95 56.24 o 3 3 0 517.44 564.82 38.83 o 5 3 0 600.42 496.73 54.51 o 7 3 0 503.63 474.00 19.88 o 9 3 0 1882.71 1884.09 78.16 o 11 3 0 279.90 252.10 55.62 o 13 3 0 0.94 47.90 60.61 o 15 3 0 134.40 166.38 149.76 o 17 3 0 194.29 15.13 64.34 o 19 3 0 75.21 108.40 96.27 o 0 4 0 57649.15 57765.66 2087.65 o 2 4 0 1017.97 963.38 52.29 o 4 4 0 5932.52 5810.67 163.93 o 6 4 0 6516.80 6254.71 218.27 o 8 4 0 624.11 554.69 24.32 o 10 4 0 193.88 148.74 64.82 o 12 4 0 6208.10 6063.22 197.79 o 14 4 0 7210.08 7186.93 245.70 o 16 4 0 2170.41 2072.95 122.38 o 18 4 0 167.78 80.67 99.83 o 1 5 0 1920.28 1838.93 170.17 o 3 5 0 33773.80 32434.16 807.31 o 5 5 0 37346.04 37109.70 1752.02 o 7 5 0 276.90 257.15 149.80 o 9 5 0 8377.63 8418.86 192.83 o 11 5 0 6528.51 6528.10 213.69 o 13 5 0 135.10 141.17 67.05 o 15 5 0 17.97 2.52 131.91 o 17 5 0 167.35 216.80 74.76 o 0 6 0 67202.94 64535.88 1638.25 o 2 6 0 33827.37 33373.43 755.06 o 4 6 0 1507.04 1573.67 84.29 o 6 6 0 85.61 73.11 51.23 o 8 6 0 5895.97 6136.54 194.04 o 10 6 0 5524.40 5673.50 139.02 o 12 6 0 290.46 330.25 160.52 o 14 6 0 1339.88 1366.64 116.10 o 16 6 0 543.75 577.33 189.19 o 1 7 0 1044.85 1137.21 104.97 o 3 7 0 1477.25 1465.15 85.23 o 5 7 0 3032.55 3102.86 157.66 o 7 7 0 1853.01 1939.33 95.14 o 9 7 0 762.17 756.38 143.12 o 11 7 0 1541.13 1565.92 204.77 o 13 7 0 2.88 37.81 89.77 o 15 7 0 86.23 158.82 108.31 o 0 8 0 2919.37 3054.76 335.26 o 2 8 0 2468.30 2355.77 287.78 o 4 8 0 2024.46 2191.59 109.66 o 6 8 0 2247.28 2287.48 105.83 o 8 8 0 1423.22 1467.55 79.10 o 10 8 0 3.84 5.04 29.28 o 12 8 0 69.38 -42.86 146.21 o 14 8 0 35.85 15.13 116.65 o 1 9 0 325.47 284.88 73.37 o 3 9 0 3000.24 2910.81 126.49 o 5 9 0 1155.24 1139.69 87.64 o 7 9 0 159.83 141.17 63.46 o 9 9 0 1036.76 973.23 164.74 o 11 9 0 353.42 340.34 67.95 o 13 9 0 5.58 5.04 221.03 o 0 10 0 4367.94 4286.39 256.22 o 2 10 0 457.66 579.85 105.98 o 4 10 0 558.40 612.63 118.06 o 6 10 0 860.38 733.68 153.76 o 8 10 0 25.00 47.90 66.22 o 10 10 0 14.52 236.96 142.65 o 1 11 0 12.06 -15.13 211.75 o 3 11 0 1467.47 1323.78 154.76 o 5 11 0 1529.97 1351.53 144.23 o 7 11 0 392.74 592.44 189.36 o 0 12 0 1509.00 932.95 162.31 o 2 12 0 812.73 806.78 115.81 o -19 1 1 265.46 262.18 40.38 o -17 1 1 0.88 -47.35 47.35 o -15 1 1 79.70 30.25 31.12 o -13 1 1 14.90 30.25 28.95 o -11 1 1 10560.11 10564.93 233.98 o -9 1 1 32522.50 31885.51 635.37 o -7 1 1 12452.91 11646.58 251.63 o -5 1 1 11421.94 10868.37 231.10 o -3 1 1 28505.37 28493.72 755.82 o 3 1 1 10153.62 9349.31 282.32 o 5 1 1 921.55 885.22 26.59 o 7 1 1 57.90 88.23 18.03 o 9 1 1 3221.41 3209.59 118.47 o 11 1 1 2224.84 2217.07 62.40 o 13 1 1 1547.75 1507.98 54.13 o 15 1 1 192.28 229.41 32.29 o 17 1 1 149.15 108.40 27.47 o 19 1 1 305.24 80.67 192.53 o -20 2 1 845.81 668.12 239.12 o -18 2 1 1478.55 1407.01 88.43 o -16 2 1 22.91 25.21 44.88 o -14 2 1 369.55 428.58 121.41 o -12 2 1 218.49 178.99 34.96 o -10 2 1 2150.50 2212.17 70.01 o -8 2 1 1158.31 1182.76 46.32 o -6 2 1 54820.70 52665.63 1549.45 o -4 2 1 193097.48 190755.63 3884.88 o -2 2 1 27473.01 26592.44 700.45 o 0 2 1 7871.09 7863.81 293.15 o 2 2 1 295.29 315.17 39.54 o 4 2 1 7991.50 7157.05 590.75 o 6 2 1 3807.66 3890.32 155.53 o 8 2 1 28784.99 27731.80 2019.19 o 10 2 1 28867.88 28473.13 1882.82 o 12 2 1 4235.57 4198.73 144.60 o 14 2 1 62.18 12.60 47.76 o 16 2 1 131.80 118.48 69.42 o 18 2 1 196.59 163.86 67.79 o -19 3 1 49.74 27.73 124.78 o -17 3 1 1620.37 1704.60 103.86 o -15 3 1 8592.62 8789.88 584.56 o -13 3 1 6441.55 6460.01 221.33 o -11 3 1 1531.99 1561.02 78.86 o -9 3 1 7183.92 6866.10 184.33 o -7 3 1 2815.54 3060.81 167.72 o -5 3 1 5920.49 5822.56 176.09 o -3 3 1 48.54 80.67 21.61 o -1 3 1 60848.84 56805.06 1265.03 o 1 3 1 27432.42 26331.44 707.03 o 3 3 1 14436.30 13722.52 377.25 o 5 3 1 96255.87 92375.54 3481.89 o 7 3 1 32150.06 30720.32 2846.86 o 9 3 1 1854.97 1750.35 85.80 o 11 3 1 1902.44 2032.72 95.53 o 13 3 1 7954.71 8375.35 264.33 o 15 3 1 6136.77 6566.73 242.76 o 17 3 1 574.86 650.45 79.92 o -18 4 1 222.78 138.65 81.24 o -16 4 1 49.37 -20.17 110.92 o -14 4 1 1839.94 1967.00 103.58 o -12 4 1 11.42 113.44 67.77 o -10 4 1 2412.64 2446.73 73.29 o -8 4 1 558.03 610.15 114.51 o 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73.67 o -14 6 1 5.76 30.25 82.93 o -12 6 1 92.13 201.67 70.06 o -10 6 1 57.07 88.23 66.43 o -8 6 1 502.48 476.50 43.71 o -6 6 1 1499.80 1455.10 70.54 o -4 6 1 10665.87 10828.41 277.75 o -2 6 1 5488.79 5870.23 276.69 o 0 6 1 162.79 158.82 131.94 o 2 6 1 159.75 199.16 96.31 o 4 6 1 9.89 68.06 53.49 o 6 6 1 1152.07 1122.10 70.04 o 8 6 1 6085.50 5742.78 209.87 o 10 6 1 1918.19 1550.94 95.79 o 12 6 1 64.81 176.46 80.23 o 14 6 1 13.90 166.38 135.50 o 16 6 1 15.13 -2.52 186.54 o -17 7 1 9.20 -166.38 312.59 o -15 7 1 402.79 317.65 107.08 o -13 7 1 98.95 -45.38 151.25 o -11 7 1 3514.02 3508.90 119.10 o -9 7 1 5508.82 5786.94 282.89 o -7 7 1 18400.84 19892.17 507.84 o -5 7 1 2852.87 2845.45 136.08 o -3 7 1 10060.58 10217.03 280.74 o -1 7 1 29169.88 30003.36 739.71 o 1 7 1 22519.57 23217.48 579.29 o 3 7 1 1697.79 1651.84 84.75 o 5 7 1 5255.44 5348.12 164.96 o 7 7 1 235.16 224.37 82.08 o 9 7 1 740.58 789.15 34.08 o 11 7 1 2.03 -85.71 136.99 o 13 7 1 637.31 589.95 103.34 o 15 7 1 130.65 57.98 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7862.66 7670.47 176.91 o -4 2 2 17490.85 16930.81 366.38 o -2 2 2 1169.67 1213.53 91.24 o 0 2 2 1053.13 1157.92 63.35 o 2 2 2 7064.32 6742.23 155.75 o 4 2 2 6156.77 5381.41 247.44 o 6 2 2 40957.07 40028.94 2812.93 o 8 2 2 6739.97 6721.11 424.30 o 10 2 2 816.21 756.41 93.48 o 12 2 2 962.20 1011.08 118.75 o 14 2 2 1895.09 1908.99 135.36 o 16 2 2 732.46 622.73 84.89 o 18 2 2 21.47 25.21 149.73 o -19 3 2 69.75 32.77 89.13 o -17 3 2 186.36 93.28 58.98 o -15 3 2 93.08 80.67 50.11 o -13 3 2 617.46 574.84 51.55 o -11 3 2 309.67 342.87 57.30 o -9 3 2 2.26 20.17 71.30 o -7 3 2 566.07 532.01 40.12 o -5 3 2 2998.45 3225.81 99.70 o -3 3 2 98.89 108.40 27.68 o -1 3 2 21.59 2.52 29.30 o 1 3 2 351.98 368.11 43.18 o 3 3 2 2308.83 2369.38 116.79 o 5 3 2 119.94 128.57 50.74 o 7 3 2 1267.09 1160.03 76.36 o 9 3 2 1990.56 1861.34 138.70 o 11 3 2 469.49 355.48 54.33 o 13 3 2 162.32 123.53 64.46 o 15 3 2 42.68 -30.25 95.07 o 17 3 2 4.27 -57.98 146.21 o -20 4 2 68.29 47.90 181.82 o -18 4 2 0.17 -113.44 126.68 o -16 4 2 1343.14 1298.57 94.66 o -14 4 2 1844.05 1886.32 173.77 o -12 4 2 26.93 15.13 49.91 o -10 4 2 6321.69 6335.16 186.38 o -8 4 2 8611.20 8562.35 290.77 o -6 4 2 2258.98 2202.40 136.52 o -4 4 2 5337.65 5218.66 152.80 o -2 4 2 2542.92 2584.04 84.10 o 0 4 2 267.39 254.64 42.06 o 2 4 2 6507.97 6226.53 163.32 o 4 4 2 60392.79 58951.53 1193.65 o 6 4 2 41636.99 40597.39 1860.39 o 8 4 2 7364.67 7634.79 517.87 o 10 4 2 1208.02 1311.21 89.62 o 12 4 2 842.68 884.98 139.76 o 14 4 2 2212.35 2173.87 126.04 o 16 4 2 183.67 299.99 76.32 o -19 5 2 739.08 577.35 131.48 o -17 5 2 54.06 108.40 124.79 o -15 5 2 2283.82 2378.19 132.23 o -13 5 2 4779.19 4804.41 134.56 o -11 5 2 363.61 428.58 59.12 o -9 5 2 558.20 509.29 59.86 o -7 5 2 11972.98 12153.16 285.82 o -5 5 2 53924.75 54311.44 1595.20 o -3 5 2 14846.00 15021.39 535.58 o -1 5 2 7816.31 7650.66 211.02 o 1 5 2 33465.36 31903.56 724.16 o 3 5 2 4029.46 3914.65 205.84 o 5 5 2 0.57 5.04 32.33 o 7 5 2 3254.35 3186.42 307.43 o 9 5 2 11634.87 11443.95 518.68 o 11 5 2 3920.80 4084.50 159.70 o 13 5 2 89.76 90.75 81.97 o 15 5 2 902.12 743.77 100.41 o 17 5 2 151.10 168.90 138.84 o -18 6 2 467.86 274.80 124.86 o -16 6 2 14.68 -7.56 118.69 o -14 6 2 46.17 70.58 80.36 o -12 6 2 4382.95 4935.16 639.91 o -10 6 2 25470.93 27762.03 681.54 o -8 6 2 20254.88 21809.33 514.01 o -6 6 2 3116.76 3236.88 118.89 o -4 6 2 1.44 10.08 61.37 o -2 6 2 11484.75 11178.48 289.34 o 0 6 2 24145.63 23839.71 557.07 o 2 6 2 2266.48 2191.99 88.25 o 4 6 2 4679.17 4643.95 139.02 o 6 6 2 11017.55 11808.08 313.27 o 8 6 2 4.25 -17.65 118.03 o 10 6 2 2093.34 2103.28 120.30 o 12 6 2 110.08 52.94 66.47 o 14 6 2 154.22 151.26 71.10 o 16 6 2 6.18 -151.25 433.59 o -17 7 2 89.29 32.77 124.78 o -15 7 2 640.98 622.72 98.01 o -13 7 2 247.45 289.91 67.89 o -11 7 2 141.64 52.94 72.59 o -9 7 2 978.11 920.31 70.01 o -7 7 2 513.93 516.84 125.06 o -5 7 2 6399.43 6309.18 189.00 o -3 7 2 846.06 761.46 107.65 o -1 7 2 1203.84 1318.81 86.38 o 1 7 2 5503.94 5417.05 197.98 o 3 7 2 9.26 45.38 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