#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:28:27 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205314 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020921.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_2020921 _cell_angle_alpha 90.000 _cell_angle_beta 111.500 _cell_angle_gamma 90.000 _cell_length_a 24.7483 _cell_length_b 6.9525 _cell_length_c 18.1423 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8383 _cod_data_source_file yf3127IIsup3.hkl _cod_data_source_block II _shelx_title ' 11cg in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 0.71 -2.40 2.40 o 2 0 0 9219.46 8072.23 153.72 o 3 0 0 0.00 -5.63 5.71 o 4 0 0 128322.35 121227.53 2528.52 o 5 0 0 0.63 2.83 8.03 o 6 0 0 4666.84 4880.62 106.43 o 7 0 0 1.02 -1.17 9.97 o 8 0 0 2530.09 2836.86 67.33 o 9 0 0 0.16 4.70 11.35 o 10 0 0 161.92 72.16 12.67 o 11 0 0 1.21 1.61 12.96 o 12 0 0 2544.83 2543.55 78.29 o 13 0 0 0.35 2.41 14.49 o 14 0 0 75.97 77.28 19.32 o 15 0 0 16.97 -14.49 16.90 o 16 0 0 119.76 199.90 12.01 o 17 0 0 0.01 -2.38 6.39 o 18 0 0 3952.11 3818.93 63.21 o 19 0 0 20.66 19.09 7.71 o 20 0 0 2180.29 2154.44 40.02 o 21 0 0 2.92 2.37 7.06 o 22 0 0 603.25 602.36 16.04 o 23 0 0 2.27 -7.27 7.27 o 24 0 0 117.77 127.38 9.00 o 1 1 0 2.45 -3.06 3.06 o 2 1 0 1586.59 1709.24 37.14 o 3 1 0 1.30 0.46 3.50 o 4 1 0 62.90 119.52 5.40 o 5 1 0 0.13 1.60 4.59 o 6 1 0 347.75 428.30 11.72 o 7 1 0 0.00 3.61 7.82 o 8 1 0 12025.81 12161.88 199.58 o 9 1 0 0.23 -4.47 7.49 o 10 1 0 5193.14 5327.91 92.95 o 11 1 0 2.05 14.34 8.65 o 12 1 0 5095.00 4888.85 109.35 o 13 1 0 1.73 2.13 9.81 o 14 1 0 7213.54 6924.96 179.30 o 15 1 0 0.10 -11.00 11.00 o 16 1 0 2158.35 2176.95 26.94 o 17 1 0 0.20 -2.42 4.34 o 18 1 0 6593.92 6181.52 64.57 o 19 1 0 3.20 1.13 5.31 o 20 1 0 397.01 351.13 10.64 o 21 1 0 3.21 -8.94 8.94 o 22 1 0 202.69 261.98 12.64 o 23 1 0 4.47 -5.18 7.35 o 24 1 0 3595.32 3769.64 59.99 o 25 1 0 4.62 13.07 7.36 o 26 1 0 10.86 18.11 8.54 o 0 2 0 231652.66 234083.52 7957.16 o 1 2 0 217.03 148.86 22.31 o 2 2 0 17245.60 18479.95 328.41 o 3 2 0 103.99 82.38 7.49 o 4 2 0 29137.50 30652.96 533.42 o 5 2 0 59.18 36.14 8.24 o 6 2 0 393.54 307.12 23.79 o 7 2 0 11.31 0.08 8.95 o 8 2 0 117.95 97.66 12.08 o 9 2 0 1.04 -2.17 10.53 o 10 2 0 84.96 182.00 23.70 o 11 2 0 2.34 1.70 9.81 o 12 2 0 2142.22 2129.88 60.89 o 13 2 0 2.07 0.58 10.63 o 14 2 0 885.19 871.57 26.75 o 15 2 0 0.01 -4.02 8.51 o 16 2 0 1074.29 934.69 23.62 o 17 2 0 0.90 6.15 10.29 o 18 2 0 1379.04 1313.05 35.59 o 19 2 0 3.18 11.70 8.44 o 20 2 0 627.68 657.76 20.98 o 21 2 0 4.20 5.88 9.00 o 22 2 0 727.83 716.91 23.37 o 23 2 0 0.94 -9.05 9.05 o 24 2 0 0.60 0.00 9.05 o 25 2 0 5.47 2.26 7.09 o 26 2 0 1010.32 1042.81 23.62 o 1 3 0 3.46 10.01 8.36 o 2 3 0 790.37 923.21 23.97 o 3 3 0 1.71 -5.28 8.83 o 4 3 0 1419.94 1530.88 79.69 o 5 3 0 9.64 -6.23 15.70 o 6 3 0 292.84 332.35 19.00 o 7 3 0 0.58 -7.85 9.86 o 8 3 0 622.86 734.56 35.19 o 9 3 0 21.69 19.45 12.08 o 10 3 0 1393.96 1349.39 41.61 o 11 3 0 0.66 -2.41 28.98 o 12 3 0 3090.99 3025.11 71.47 o 13 3 0 14.30 5.83 11.34 o 14 3 0 704.91 656.89 44.64 o 15 3 0 4.42 -9.26 9.26 o 16 3 0 655.50 658.55 30.21 o 17 3 0 12.79 11.04 10.33 o 18 3 0 4877.62 4692.94 79.34 o 19 3 0 0.65 10.30 11.43 o 20 3 0 131.53 159.23 15.97 o 21 3 0 6.63 -9.21 9.21 o 22 3 0 974.98 930.51 23.43 o 23 3 0 0.62 9.16 8.89 o 24 3 0 0.95 -2.54 8.76 o 25 3 0 0.09 -3.11 8.13 o 0 4 0 21135.44 20799.70 782.43 o 1 4 0 85.10 171.46 31.39 o 2 4 0 30495.99 32062.88 1205.04 o 3 4 0 155.79 205.27 38.64 o 4 4 0 7644.51 8220.38 333.26 o 5 4 0 9.40 31.39 33.81 o 6 4 0 5395.40 6090.43 260.81 o 7 4 0 5.37 9.66 38.64 o 8 4 0 2559.74 2431.82 137.65 o 9 4 0 4.62 7.19 6.48 o 10 4 0 392.09 346.31 14.40 o 11 4 0 1.33 8.69 15.12 o 12 4 0 3402.39 3219.66 53.07 o 13 4 0 3.22 6.59 7.86 o 14 4 0 298.14 344.02 23.65 o 15 4 0 1.50 14.83 13.93 o 16 4 0 3104.75 2965.60 65.33 o 17 4 0 0.10 5.51 15.06 o 18 4 0 143.32 176.85 15.00 o 19 4 0 0.12 6.65 11.43 o 20 4 0 2.69 4.37 11.12 o 21 4 0 0.29 7.06 11.00 o 22 4 0 411.77 400.43 17.19 o 23 4 0 30.14 18.08 8.01 o 24 4 0 49.94 28.98 16.90 o 1 5 0 13.39 2.41 10.25 o 2 5 0 30.12 39.75 11.00 o 3 5 0 0.13 -8.83 8.83 o 4 5 0 1333.02 1239.72 32.57 o 5 5 0 1.00 2.24 6.30 o 6 5 0 51.79 49.27 7.15 o 7 5 0 12.69 5.61 6.55 o 8 5 0 140.95 145.15 9.17 o 9 5 0 23.63 23.62 7.04 o 10 5 0 3300.29 3157.70 44.72 o 11 5 0 28.53 15.03 10.44 o 12 5 0 10.73 12.58 8.38 o 13 5 0 29.65 40.97 8.78 o 14 5 0 3892.69 3848.01 68.14 o 15 5 0 0.05 3.67 16.03 o 16 5 0 33.27 60.47 12.78 o 17 5 0 45.51 30.81 14.36 o 18 5 0 18.48 35.55 13.60 o 19 5 0 3.71 -6.51 12.92 o 20 5 0 934.65 866.98 28.68 o 21 5 0 0.01 -10.45 10.45 o 0 6 0 13627.36 12079.42 362.24 o 1 6 0 11.61 25.36 11.95 o 2 6 0 2270.34 2162.75 54.64 o 3 6 0 7.10 73.17 13.66 o 4 6 0 19453.73 17864.66 366.94 o 5 6 0 116.35 101.43 21.73 o 6 6 0 3887.13 3633.80 80.99 o 7 6 0 0.57 17.74 8.10 o 8 6 0 1504.93 1466.18 34.61 o 9 6 0 33.37 33.10 15.70 o 10 6 0 464.83 468.91 57.59 o 11 6 0 17.04 7.95 12.40 o 12 6 0 590.31 571.52 18.16 o 13 6 0 9.94 12.72 7.59 o 14 6 0 198.35 250.92 17.96 o 15 6 0 30.17 -5.97 14.60 o 16 6 0 27.21 29.87 14.60 o 17 6 0 7.39 -8.45 12.42 o 18 6 0 116.56 113.51 15.62 o 1 7 0 8.21 3.62 11.95 o 2 7 0 438.96 413.75 41.05 o 3 7 0 1.15 1.76 8.39 o 4 7 0 252.05 238.62 21.73 o 5 7 0 3.99 9.66 8.39 o 6 7 0 37.96 43.47 12.07 o 7 7 0 9.38 0.00 12.07 o 8 7 0 180.91 248.74 16.90 o 9 7 0 0.69 1.81 9.16 o 10 7 0 238.48 217.31 27.77 o 11 7 0 10.57 11.43 9.08 o 12 7 0 3246.39 2885.83 111.09 o 13 7 0 9.95 0.00 24.15 o 14 7 0 1705.66 1526.23 70.03 o 0 8 0 35.62 89.35 12.07 o 1 8 0 15.36 25.36 6.83 o 2 8 0 32.79 41.05 9.66 o 3 8 0 5.59 12.07 9.66 o 4 8 0 2074.42 1859.49 57.96 o 5 8 0 133.37 106.26 12.07 o 6 8 0 3.63 31.39 9.66 o 7 8 0 14.87 16.90 9.66 o -27 1 1 120.21 105.17 8.54 o -26 1 1 251.70 221.46 9.92 o -25 1 1 235.33 237.80 13.94 o -24 1 1 98.24 80.23 8.49 o -23 1 1 74.66 83.21 9.61 o -22 1 1 77.67 66.37 7.67 o -21 1 1 91.44 78.73 7.22 o -20 1 1 56.06 36.99 5.38 o -19 1 1 2.92 -2.61 4.65 o -18 1 1 90.28 64.04 5.43 o -17 1 1 168.69 138.55 6.25 o -16 1 1 78.33 103.30 9.00 o -15 1 1 599.90 556.23 61.58 o -14 1 1 2336.04 2202.51 126.39 o -13 1 1 3391.65 3190.91 128.83 o -12 1 1 2870.11 2724.94 127.72 o -11 1 1 577.06 556.74 23.64 o -10 1 1 198.23 177.11 13.99 o -9 1 1 1814.78 1693.14 34.87 o -8 1 1 2247.19 1877.09 38.12 o -7 1 1 1468.26 1166.22 39.44 o -6 1 1 860.92 630.57 16.22 o -5 1 1 432.38 319.80 10.96 o -4 1 1 206.82 160.83 10.53 o -3 1 1 29.63 15.36 4.41 o -2 1 1 120.62 67.03 8.40 o -1 1 1 517.52 367.46 38.64 o 1 1 1 100.13 42.53 6.13 o 2 1 1 26.82 13.93 4.54 o 3 1 1 169.94 125.56 12.31 o 4 1 1 503.11 404.99 11.52 o 5 1 1 784.76 613.40 19.44 o 6 1 1 1213.46 977.50 19.65 o 7 1 1 2638.86 2275.41 43.38 o 8 1 1 1858.68 1663.66 45.42 o 9 1 1 189.50 158.83 11.17 o 10 1 1 623.10 529.69 34.45 o 11 1 1 2818.97 2450.14 60.71 o 12 1 1 3915.92 3566.75 67.14 o 13 1 1 2313.67 2070.27 48.95 o 14 1 1 711.97 674.19 45.88 o 15 1 1 64.93 75.00 8.22 o 16 1 1 138.51 105.10 6.41 o 17 1 1 110.14 81.16 6.27 o 18 1 1 2.39 -4.60 5.11 o 19 1 1 61.80 43.82 6.27 o 20 1 1 76.07 65.82 6.49 o 21 1 1 92.42 73.30 9.40 o 22 1 1 62.68 54.78 9.02 o 23 1 1 110.47 94.28 9.15 o 24 1 1 216.48 199.70 10.85 o 25 1 1 242.17 253.85 12.39 o 26 1 1 113.65 94.18 12.07 o -26 2 1 267.04 246.27 11.15 o -25 2 1 219.70 205.68 12.39 o -24 2 1 69.45 88.90 10.71 o -23 2 1 179.93 154.38 12.15 o -22 2 1 274.07 302.65 16.61 o -21 2 1 381.32 430.17 21.55 o -20 2 1 867.30 878.45 61.17 o -19 2 1 982.28 929.35 50.51 o -18 2 1 479.54 488.84 25.45 o -17 2 1 332.56 319.79 25.94 o -16 2 1 619.92 525.54 15.16 o -15 2 1 821.59 754.21 24.00 o -14 2 1 631.51 640.30 29.21 o -13 2 1 1408.71 1424.05 43.25 o -12 2 1 1832.68 1654.29 46.15 o -11 2 1 2252.02 2174.63 55.98 o -10 2 1 1730.18 1720.88 45.73 o -9 2 1 1246.95 1360.01 30.96 o -8 2 1 1707.74 1645.97 35.00 o -7 2 1 4968.11 4753.02 94.46 o -6 2 1 5311.21 4893.36 89.96 o -5 2 1 755.52 777.58 26.49 o -4 2 1 14677.94 14158.67 307.94 o -3 2 1 38876.80 34409.25 1145.81 o -2 2 1 64889.36 60114.55 1242.45 o -1 2 1 39536.66 34521.63 718.51 o 0 2 1 33779.08 31122.54 813.20 o 1 2 1 55427.96 50460.99 2032.47 o 2 2 1 44213.01 40596.61 861.94 o 3 2 1 12224.25 10748.73 262.38 o 4 2 1 651.33 708.07 20.91 o 5 2 1 4659.51 4202.09 122.16 o 6 2 1 4660.43 4523.03 70.24 o 7 2 1 1983.38 1959.72 38.88 o 8 2 1 1351.38 1324.69 30.32 o 9 2 1 1409.09 1312.33 30.89 o 10 2 1 2083.47 2036.08 42.72 o 11 2 1 2056.54 2049.15 47.09 o 12 2 1 1184.66 1065.53 43.39 o 13 2 1 577.75 560.02 27.07 o 14 2 1 863.33 900.92 23.53 o 15 2 1 647.78 654.96 19.74 o 16 2 1 284.15 262.71 13.88 o 17 2 1 408.20 422.22 27.41 o 18 2 1 1116.88 1160.81 39.26 o 19 2 1 759.54 790.96 25.45 o 20 2 1 310.43 282.80 21.26 o 21 2 1 291.52 290.69 20.48 o 22 2 1 216.32 187.39 12.25 o 23 2 1 57.37 70.82 10.47 o 24 2 1 187.90 159.81 11.26 o 25 2 1 318.49 316.12 14.36 o 26 2 1 126.25 108.67 14.49 o -26 3 1 558.44 567.80 21.73 o -25 3 1 498.92 545.46 25.69 o -24 3 1 122.06 127.90 10.98 o -23 3 1 108.63 128.50 11.39 o -22 3 1 78.04 89.08 10.74 o -21 3 1 64.50 73.95 10.95 o -20 3 1 4.95 -6.65 11.88 o -19 3 1 222.33 255.35 24.91 o -18 3 1 1065.20 1126.05 30.01 o -17 3 1 1270.44 1409.03 33.43 o -16 3 1 149.15 109.01 15.25 o -15 3 1 389.31 418.54 30.85 o -14 3 1 2921.30 2912.94 41.30 o -13 3 1 5207.44 5482.01 87.04 o -12 3 1 4044.02 4768.81 110.96 o -11 3 1 882.28 1038.13 36.75 o -10 3 1 731.21 894.29 54.26 o -9 3 1 3922.64 4521.69 174.52 o -8 3 1 4724.77 5179.28 147.44 o -7 3 1 2638.67 2785.64 55.51 o -6 3 1 1054.64 1041.41 26.60 o -5 3 1 426.39 340.33 36.96 o -4 3 1 146.77 121.37 14.88 o -3 3 1 164.00 150.16 11.79 o -2 3 1 281.19 267.78 16.94 o -1 3 1 78.70 80.03 11.92 o 0 3 1 75.48 62.94 11.68 o 1 3 1 260.65 251.38 18.73 o 2 3 1 149.89 149.13 12.12 o 3 3 1 149.62 101.66 12.96 o 4 3 1 494.88 438.25 24.85 o 5 3 1 1003.27 1032.30 38.97 o 6 3 1 2257.97 2214.13 68.78 o 7 3 1 5515.54 5784.76 159.18 o 8 3 1 4144.19 4481.90 128.13 o 9 3 1 747.85 857.78 43.15 o 10 3 1 883.47 892.29 44.60 o 11 3 1 4342.96 4665.94 160.59 o 12 3 1 5513.90 5508.80 97.14 o 13 3 1 3422.76 3361.80 51.45 o 14 3 1 349.46 400.53 16.64 o 15 3 1 179.25 165.13 12.57 o 16 3 1 1094.06 1130.57 27.06 o 17 3 1 1277.09 1437.10 31.56 o 18 3 1 188.93 193.42 13.99 o 19 3 1 5.04 12.28 11.76 o 20 3 1 58.56 48.55 10.49 o 21 3 1 92.00 99.29 10.60 o 22 3 1 105.78 130.23 11.00 o 23 3 1 147.94 174.97 11.53 o 24 3 1 433.85 477.51 31.46 o 25 3 1 535.63 588.75 20.53 o -24 4 1 14.82 11.92 7.81 o -23 4 1 111.06 102.52 9.31 o -22 4 1 293.99 297.81 16.42 o -21 4 1 311.41 323.42 16.40 o -20 4 1 233.10 242.11 15.66 o -19 4 1 90.37 92.27 13.25 o -18 4 1 99.96 111.89 13.98 o -17 4 1 571.61 585.47 28.37 o -16 4 1 711.21 801.65 31.57 o -15 4 1 627.65 723.66 30.12 o -14 4 1 94.71 73.93 15.15 o -13 4 1 678.30 684.07 23.84 o -12 4 1 1087.27 1012.17 23.55 o -11 4 1 1015.25 961.51 21.90 o -10 4 1 349.05 347.26 11.09 o -9 4 1 482.53 489.25 15.41 o -8 4 1 788.64 731.72 82.11 o -7 4 1 3075.79 3306.02 164.21 o -6 4 1 5845.24 5911.72 253.57 o -5 4 1 4905.53 4888.48 136.77 o -4 4 1 3232.64 3470.44 102.04 o -3 4 1 3769.07 3924.92 111.73 o -2 4 1 11393.13 10977.93 479.36 o -1 4 1 10963.81 10555.73 227.43 o 0 4 1 9196.79 9321.87 322.10 o 1 4 1 9490.61 9846.21 256.76 o 2 4 1 4597.81 4678.71 129.62 o 3 4 1 3960.87 4054.65 176.29 o 4 4 1 4174.38 4028.08 178.70 o 5 4 1 5042.94 5003.71 214.93 o 6 4 1 2790.40 2945.03 99.01 o 7 4 1 908.81 854.88 42.78 o 8 4 1 504.79 490.24 15.12 o 9 4 1 284.87 289.30 11.70 o 10 4 1 833.74 817.24 18.19 o 11 4 1 1239.97 1172.41 25.39 o 12 4 1 552.97 510.76 16.85 o 13 4 1 87.39 80.53 15.17 o 14 4 1 537.86 584.02 38.05 o 15 4 1 753.22 887.50 33.03 o 16 4 1 473.86 539.17 37.72 o 17 4 1 116.05 137.84 16.91 o 18 4 1 91.01 103.00 13.35 o 19 4 1 224.53 257.49 15.66 o 20 4 1 281.74 259.79 14.62 o 21 4 1 310.89 305.89 16.73 o 22 4 1 125.19 111.36 8.47 o 23 4 1 12.15 2.29 8.05 o -22 5 1 39.42 4.83 14.49 o -21 5 1 79.64 87.69 16.07 o -20 5 1 176.72 161.70 15.46 o -19 5 1 1004.37 1017.43 31.81 o -18 5 1 1453.37 1488.24 40.32 o -17 5 1 1020.27 1078.36 37.83 o -16 5 1 624.56 687.38 29.21 o -15 5 1 1598.15 1598.59 42.67 o -14 5 1 2087.74 2116.08 51.44 o -13 5 1 857.53 881.64 23.45 o -12 5 1 508.16 553.54 21.46 o -11 5 1 138.53 133.14 10.51 o -10 5 1 111.11 94.84 8.93 o -9 5 1 632.21 653.77 15.41 o -8 5 1 736.35 742.36 23.37 o -7 5 1 252.18 262.55 16.02 o -6 5 1 112.57 107.12 7.63 o -5 5 1 76.26 82.16 8.71 o -4 5 1 249.20 236.09 14.49 o -3 5 1 299.29 286.57 24.28 o -2 5 1 346.77 290.34 17.87 o -1 5 1 39.00 39.01 11.00 o 0 5 1 39.89 29.54 11.00 o 1 5 1 293.31 263.31 17.08 o 2 5 1 293.27 280.13 26.56 o 3 5 1 241.25 216.01 38.64 o 4 5 1 65.36 89.65 12.78 o 5 5 1 95.62 93.21 7.86 o 6 5 1 209.06 214.64 9.87 o 7 5 1 903.09 938.15 19.74 o 8 5 1 617.34 628.28 15.88 o 9 5 1 136.32 134.40 9.96 o 10 5 1 134.70 134.64 10.44 o 11 5 1 622.54 627.38 17.62 o 12 5 1 698.13 723.73 19.18 o 13 5 1 1889.90 2140.94 43.94 o 14 5 1 1712.00 1903.94 41.37 o 15 5 1 554.71 609.45 23.65 o 16 5 1 915.73 977.58 31.02 o 17 5 1 1559.00 1730.12 48.10 o 18 5 1 895.61 921.42 25.49 o 19 5 1 186.68 188.82 15.80 o 20 5 1 87.15 84.44 12.28 o 21 5 1 35.70 23.80 11.59 o -19 6 1 157.56 142.48 26.56 o -18 6 1 400.23 390.35 23.18 o -17 6 1 92.99 93.73 25.36 o -16 6 1 64.95 50.23 16.07 o -15 6 1 389.92 397.42 43.47 o -14 6 1 399.09 446.63 35.02 o -13 6 1 168.09 154.69 13.45 o -12 6 1 86.07 68.01 11.37 o -11 6 1 527.90 516.13 50.71 o -10 6 1 217.30 235.32 19.21 o -9 6 1 66.74 76.58 11.37 o -8 6 1 330.53 342.31 16.93 o -7 6 1 107.66 107.01 11.72 o -6 6 1 292.67 312.74 14.21 o -5 6 1 1712.16 1697.90 35.48 o -4 6 1 3822.61 3775.35 69.09 o -3 6 1 1745.17 1819.00 56.75 o -2 6 1 84.30 129.48 15.37 o -1 6 1 793.22 755.90 27.32 o 0 6 1 669.56 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