#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019523.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_2019523 _cell_angle_alpha 90.000 _cell_angle_beta 113.080 _cell_angle_gamma 90.000 _cell_length_a 20.2730 _cell_length_b 12.4463 _cell_length_c 19.4907 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file yf3061Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sz51fn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 624.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 46157.36 29321.28 15188.12 o 4 0 0 2309.41 2819.89 89.55 o 6 0 0 623.14 576.12 145.03 o 8 0 0 42732.61 39528.69 1680.90 o 10 0 0 1786.87 1878.57 125.64 o 12 0 0 2437.97 2792.78 165.94 o 14 0 0 26.84 -29.85 74.94 o 16 0 0 6475.93 6050.41 400.36 o 18 0 0 12197.79 11978.25 592.38 o 20 0 0 3980.07 3676.82 371.77 o 22 0 0 1682.03 2140.72 318.66 o 24 0 0 20.05 -8.17 163.41 o 3 1 0 10020.52 9811.66 96.12 o 5 1 0 6432.97 6387.65 99.87 o 7 1 0 753.65 583.23 32.71 o 9 1 0 1073.26 1154.41 55.23 o 11 1 0 483.33 419.55 63.09 o 13 1 0 665.23 634.44 69.58 o 15 1 0 3502.45 2943.37 151.55 o 17 1 0 2574.84 2504.03 161.74 o 19 1 0 429.38 580.24 134.30 o 21 1 0 9.04 56.55 109.32 o 23 1 0 397.83 500.10 146.56 o 25 1 0 46.81 337.42 148.58 o 0 2 0 41360.74 39154.47 247.35 o 2 2 0 6203.17 7221.63 119.11 o 4 2 0 514.97 511.23 28.41 o 6 2 0 1410.13 1348.20 42.02 o 8 2 0 98.60 44.28 32.53 o 10 2 0 1932.40 1894.76 78.35 o 12 2 0 685.35 690.42 58.29 o 14 2 0 265.09 310.83 48.02 o 16 2 0 150.13 121.83 120.19 o 18 2 0 1224.06 1316.81 130.72 o 20 2 0 597.82 682.08 111.76 o 22 2 0 250.31 308.04 129.13 o 24 2 0 0.11 183.75 126.71 o 1 3 0 4541.66 4371.12 91.98 o 3 3 0 3576.24 4373.33 99.94 o 5 3 0 530.31 411.55 38.93 o 7 3 0 5669.00 5219.25 87.20 o 9 3 0 452.55 566.82 47.35 o 11 3 0 5323.28 5281.25 145.38 o 13 3 0 2315.07 2495.07 105.36 o 15 3 0 2801.61 2659.98 114.28 o 17 3 0 4355.66 4102.24 209.79 o 19 3 0 212.36 235.25 87.39 o 21 3 0 33.64 -36.88 86.45 o 23 3 0 11.49 -74.56 115.12 o 25 3 0 712.62 436.99 160.31 o 0 4 0 69505.59 66427.88 933.50 o 2 4 0 1380.58 1869.82 87.33 o 4 4 0 25017.29 22922.96 402.74 o 6 4 0 866.13 824.38 53.90 o 8 4 0 23342.88 24059.42 241.43 o 10 4 0 1495.13 1307.44 82.51 o 12 4 0 3749.22 3748.34 127.90 o 14 4 0 1045.60 1137.19 85.03 o 16 4 0 5172.82 4823.50 160.10 o 18 4 0 1155.15 1281.31 195.12 o 20 4 0 609.69 654.42 114.02 o 22 4 0 279.57 345.53 105.76 o 24 4 0 838.16 1033.37 187.70 o 1 5 0 1806.04 1916.55 83.24 o 3 5 0 185.95 204.58 45.47 o 5 5 0 8199.98 8688.21 154.10 o 7 5 0 5138.03 5473.84 129.74 o 9 5 0 364.37 460.73 53.86 o 11 5 0 982.14 1018.03 104.96 o 13 5 0 1301.07 1292.52 104.84 o 15 5 0 1832.61 1927.64 110.58 o 17 5 0 34.52 166.79 74.30 o 19 5 0 1692.59 1657.39 150.01 o 21 5 0 198.44 277.34 120.26 o 23 5 0 358.65 521.54 122.47 o 0 6 0 611.51 471.53 100.09 o 2 6 0 306.58 479.76 120.78 o 4 6 0 169.98 163.53 51.97 o 6 6 0 1440.69 1665.94 82.32 o 8 6 0 1594.64 1359.25 80.28 o 10 6 0 1169.22 1218.70 80.20 o 12 6 0 257.63 312.12 113.10 o 14 6 0 253.69 335.67 65.62 o 16 6 0 608.28 792.84 85.62 o 18 6 0 3891.77 3886.63 209.07 o 20 6 0 0.83 3.19 79.81 o 22 6 0 94.51 187.48 100.54 o 1 7 0 2254.88 2198.30 106.83 o 3 7 0 993.35 873.14 76.73 o 5 7 0 301.03 287.53 64.18 o 7 7 0 925.26 908.64 74.51 o 9 7 0 4214.07 3923.37 134.86 o 11 7 0 6437.77 6817.86 176.69 o 13 7 0 4070.54 3928.67 120.75 o 15 7 0 508.42 654.42 81.60 o 17 7 0 3059.47 2750.56 208.26 o 19 7 0 713.94 889.41 123.94 o 21 7 0 506.85 542.45 118.51 o 23 7 0 59.61 286.80 110.18 o 0 8 0 10440.53 11315.15 282.55 o 2 8 0 12842.87 12628.30 257.71 o 4 8 0 10966.04 10056.36 232.39 o 6 8 0 1806.77 1759.25 97.04 o 8 8 0 28.41 26.68 49.69 o 10 8 0 155.70 36.55 57.43 o 12 8 0 430.69 462.11 74.18 o 14 8 0 931.51 1144.61 118.52 o 16 8 0 1486.38 1364.33 109.69 o 18 8 0 95.91 135.45 73.89 o 20 8 0 3968.74 3576.05 255.50 o 22 8 0 1445.03 1159.02 151.70 o 1 9 0 1540.11 1738.62 145.96 o 3 9 0 104.23 126.31 88.67 o 5 9 0 3007.79 2702.44 142.03 o 7 9 0 3342.67 3173.46 132.88 o 9 9 0 1957.60 1864.19 110.01 o 11 9 0 98.10 110.08 77.36 o 13 9 0 222.18 369.40 65.30 o 15 9 0 520.60 777.46 90.53 o 17 9 0 15.97 64.98 78.43 o 19 9 0 233.84 249.28 113.61 o 21 9 0 127.64 481.89 212.85 o 0 10 0 6850.49 7051.32 428.96 o 2 10 0 71.61 79.62 137.21 o 4 10 0 1457.30 1479.54 147.48 o 6 10 0 94.37 51.32 56.16 o 8 10 0 180.49 213.63 79.02 o 10 10 0 149.36 172.33 63.18 o 12 10 0 220.25 310.53 196.43 o 14 10 0 1384.70 1453.87 118.52 o 16 10 0 247.40 147.66 71.36 o 18 10 0 179.20 127.38 87.77 o 20 10 0 428.75 407.17 144.76 o 1 11 0 1444.35 1369.53 171.86 o 3 11 0 2682.80 2626.99 155.71 o 5 11 0 617.75 617.65 97.62 o 7 11 0 396.01 341.25 69.98 o 9 11 0 2047.64 2049.05 129.73 o 11 11 0 2499.37 2261.40 134.67 o 13 11 0 2634.89 2673.67 147.83 o 15 11 0 741.67 723.35 99.06 o 17 11 0 443.83 698.18 139.75 o 19 11 0 252.28 462.61 139.01 o 0 12 0 66.62 -16.34 163.41 o 2 12 0 836.19 829.67 202.13 o 4 12 0 1620.40 1506.64 133.56 o 6 12 0 3923.35 3617.41 161.21 o 8 12 0 480.86 353.40 76.31 o 10 12 0 99.84 228.44 88.07 o 12 12 0 2729.21 2774.43 148.93 o 14 12 0 533.80 748.46 114.14 o 16 12 0 283.16 507.26 107.15 o 18 12 0 15.98 165.61 95.85 o 1 13 0 1150.29 1022.94 175.93 o 3 13 0 67.11 -69.45 179.76 o 5 13 0 115.94 203.78 86.16 o 7 13 0 27.87 2.68 70.05 o 9 13 0 22.91 79.81 79.41 o 11 13 0 411.14 600.03 94.85 o 13 13 0 13.37 157.94 82.95 o 15 13 0 215.50 552.74 111.98 o 0 14 0 111.23 142.99 196.10 o 2 14 0 1901.65 1778.47 217.97 o 4 14 0 2656.10 2599.98 181.58 o 6 14 0 240.00 264.74 77.62 o 8 14 0 1199.05 1181.30 117.41 o 10 14 0 242.40 564.61 105.90 o 12 14 0 483.27 556.79 151.86 o 14 14 0 657.69 794.24 337.04 o 1 15 0 268.99 8.40 131.42 o 3 15 0 212.32 -144.84 144.84 o 5 15 0 1826.06 1750.60 165.12 o 7 15 0 939.90 1058.70 166.68 o 9 15 0 93.00 478.40 126.24 o 11 15 0 569.03 647.36 147.08 o 2 16 0 12.69 4.09 200.18 o 4 16 0 196.49 -146.84 153.02 o 6 16 0 115.65 614.81 257.38 o 8 16 0 0.74 425.48 145.35 o -25 1 1 397.87 610.36 161.69 o -23 1 1 898.56 1351.26 537.22 o -21 1 1 614.21 909.20 230.82 o -19 1 1 2156.38 1991.94 324.79 o -17 1 1 1099.99 746.41 134.12 o -15 1 1 4164.90 3711.10 185.87 o -13 1 1 2850.59 2735.64 84.43 o -11 1 1 191.29 223.99 34.68 o -9 1 1 14287.98 15434.17 179.77 o -7 1 1 21904.39 21874.41 208.91 o -5 1 1 3776.18 3726.02 62.72 o -3 1 1 25159.26 27660.54 295.42 o -1 1 1 3232.70 1654.48 807.85 o 1 1 1 40451.94 29312.67 10272.59 o 3 1 1 26632.70 25146.92 188.31 o 5 1 1 1012.23 1386.20 28.76 o 7 1 1 906.62 626.71 39.12 o 9 1 1 2673.37 2858.48 77.08 o 11 1 1 16002.62 15586.71 241.55 o 13 1 1 18.82 31.04 25.07 o 15 1 1 483.93 535.63 43.28 o 17 1 1 1517.10 1455.20 131.07 o 19 1 1 679.20 785.47 216.40 o 21 1 1 916.21 899.05 396.28 o 23 1 1 562.55 682.92 160.15 o -24 2 1 1397.05 1550.12 210.82 o -22 2 1 714.15 924.94 165.94 o -20 2 1 417.38 238.67 140.94 o -18 2 1 1666.52 1692.73 182.32 o -16 2 1 2385.59 2541.59 97.79 o -14 2 1 8621.01 8115.71 167.97 o -12 2 1 5958.05 5765.06 174.54 o -10 2 1 1751.13 1785.73 77.67 o -8 2 1 5683.96 5064.79 111.69 o -6 2 1 1651.45 2192.54 43.29 o -4 2 1 47345.77 44976.50 555.69 o -2 2 1 13953.22 18253.11 105.66 o 0 2 1 1950.97 1362.53 26.36 o 2 2 1 13203.89 12278.23 123.24 o 4 2 1 34558.46 35282.33 182.70 o 6 2 1 55.99 142.34 33.59 o 8 2 1 12.19 54.31 19.08 o 10 2 1 4359.79 3754.56 107.28 o 12 2 1 8919.06 8920.13 172.60 o 14 2 1 6127.89 6597.17 156.36 o 16 2 1 3632.37 3610.45 183.77 o 18 2 1 2674.27 2927.16 179.91 o 20 2 1 1382.31 1533.09 150.08 o 22 2 1 1166.84 1341.38 191.96 o 24 2 1 526.98 781.07 173.33 o -25 3 1 258.02 252.12 173.63 o -23 3 1 6.77 -46.27 119.86 o -21 3 1 10.69 124.18 247.16 o -19 3 1 1423.26 1416.44 139.12 o -17 3 1 3390.05 3364.27 180.28 o -15 3 1 3593.49 3491.20 126.52 o -13 3 1 983.15 986.93 109.18 o -11 3 1 6443.71 6325.15 150.01 o -9 3 1 637.90 707.30 34.02 o -7 3 1 8367.75 8718.49 126.02 o -5 3 1 19761.29 19751.13 271.25 o -3 3 1 33599.97 35961.88 400.55 o -1 3 1 9.60 9.64 18.74 o 1 3 1 206.02 257.21 26.95 o 3 3 1 268.69 392.23 76.06 o 5 3 1 19922.72 21556.50 201.81 o 7 3 1 907.17 1327.84 68.99 o 9 3 1 1962.59 1902.95 47.32 o 11 3 1 934.46 996.73 69.62 o 13 3 1 1867.76 1829.91 94.17 o 15 3 1 45.06 31.32 73.12 o 17 3 1 970.90 902.02 112.60 o 19 3 1 7.30 23.96 106.77 o 21 3 1 1048.08 1180.46 143.53 o 23 3 1 481.43 728.26 164.58 o -24 4 1 177.80 85.84 128.33 o -22 4 1 906.31 908.63 133.70 o -20 4 1 39.49 89.25 85.55 o -18 4 1 1614.86 1600.35 138.52 o -16 4 1 87.66 215.80 64.27 o -14 4 1 2074.64 2186.32 114.40 o -12 4 1 566.12 510.57 72.88 o -10 4 1 9100.04 9309.57 135.39 o -8 4 1 3426.13 3351.40 94.10 o -6 4 1 17101.86 19023.90 204.62 o -4 4 1 19346.88 19674.90 216.41 o -2 4 1 5766.16 5537.37 119.50 o 0 4 1 717.74 686.19 41.80 o 2 4 1 739.71 861.32 61.23 o 4 4 1 2884.07 2870.14 85.34 o 6 4 1 2627.27 2877.49 89.33 o 8 4 1 4525.34 4942.06 105.56 o 10 4 1 5113.52 5227.23 109.08 o 12 4 1 1298.72 1149.29 73.55 o 14 4 1 695.16 791.81 96.33 o 16 4 1 61.80 14.58 55.27 o 18 4 1 94.60 306.14 90.74 o 20 4 1 1274.39 1440.89 149.03 o 22 4 1 43.46 181.47 97.40 o 24 4 1 0.27 226.97 140.08 o -23 5 1 638.38 629.29 126.85 o -21 5 1 930.92 1137.40 137.83 o -19 5 1 204.76 282.10 88.35 o -17 5 1 125.00 258.52 63.94 o -15 5 1 18303.99 17856.91 302.58 o -13 5 1 2720.80 2576.66 82.64 o -11 5 1 1290.80 1204.91 62.96 o -9 5 1 873.67 1122.06 68.98 o -7 5 1 25993.88 27378.46 275.41 o -5 5 1 6475.39 6585.42 131.14 o -3 5 1 113.65 409.10 50.41 o -1 5 1 2058.84 2492.39 76.85 o 1 5 1 23.37 81.25 43.22 o 3 5 1 13216.11 12504.89 210.03 o 5 5 1 2994.64 3561.15 104.72 o 7 5 1 7489.20 6951.16 146.66 o 9 5 1 691.68 636.31 86.51 o 11 5 1 8526.97 8499.16 152.47 o 13 5 1 3910.30 3654.57 108.40 o 15 5 1 1261.64 1381.66 97.31 o 17 5 1 2237.20 2077.14 120.43 o 19 5 1 18.34 126.56 85.78 o 21 5 1 128.00 269.26 100.04 o 23 5 1 69.66 147.39 100.22 o -24 6 1 241.80 265.26 139.56 o -22 6 1 450.41 478.82 207.23 o -20 6 1 49.99 246.12 103.27 o -18 6 1 1906.96 1832.00 120.81 o -16 6 1 764.37 880.52 103.19 o -14 6 1 36.15 80.80 66.64 o -12 6 1 11725.14 11410.73 245.56 o -10 6 1 2905.46 2938.07 139.12 o -8 6 1 4529.59 4458.16 127.84 o -6 6 1 1757.78 1746.40 82.59 o -4 6 1 13092.96 12913.79 342.80 o -2 6 1 3801.59 3911.59 121.78 o 0 6 1 18325.71 17858.21 328.71 o 2 6 1 1249.42 1213.02 80.48 o 4 6 1 3516.63 2990.45 128.06 o 6 6 1 2658.17 2552.60 100.02 o 8 6 1 7633.07 7557.68 170.04 o 10 6 1 11462.18 11335.30 208.92 o 12 6 1 641.24 700.85 68.40 o 14 6 1 2247.89 2311.83 121.17 o 16 6 1 6360.48 6172.64 198.50 o 18 6 1 1666.89 2023.76 169.83 o 20 6 1 19.21 123.32 89.82 o 22 6 1 560.06 383.15 169.68 o -23 7 1 738.80 642.53 130.98 o -21 7 1 46.32 182.03 93.08 o -19 7 1 599.90 797.16 175.37 o -17 7 1 1219.86 1493.74 112.29 o -15 7 1 324.29 382.87 70.79 o -13 7 1 350.29 249.65 51.08 o -11 7 1 17.24 198.96 55.06 o -9 7 1 505.69 589.74 67.57 o -7 7 1 1901.51 1965.13 95.53 o -5 7 1 1920.27 2075.70 110.48 o -3 7 1 296.86 331.22 57.12 o -1 7 1 2863.81 2854.21 114.93 o 1 7 1 3012.22 2896.64 121.85 o 3 7 1 557.51 626.09 71.30 o 5 7 1 338.29 399.33 79.20 o 7 7 1 6000.07 5701.48 161.57 o 9 7 1 124.53 119.95 60.15 o 11 7 1 3857.02 4302.49 129.11 o 13 7 1 77.18 90.57 63.88 o 15 7 1 768.20 865.02 117.62 o 17 7 1 246.26 323.10 74.77 o 19 7 1 79.08 184.47 89.94 o 21 7 1 1038.44 979.70 155.22 o -22 8 1 1.09 170.02 97.38 o -20 8 1 402.32 428.95 107.86 o -18 8 1 24.92 138.43 133.27 o -16 8 1 68.02 117.45 64.55 o -14 8 1 195.23 138.06 81.09 o -12 8 1 6.10 64.15 51.71 o -10 8 1 255.73 187.91 73.12 o -8 8 1 1648.51 1476.59 93.86 o -6 8 1 1216.76 1322.33 126.57 o -4 8 1 6055.57 5728.97 255.48 o -2 8 1 257.86 364.20 88.73 o 0 8 1 7655.26 7223.27 257.19 o 2 8 1 11003.88 11326.49 249.84 o 4 8 1 186.14 302.71 69.57 o 6 8 1 2.58 5.74 49.27 o 8 8 1 952.77 887.30 83.96 o 10 8 1 5413.72 5441.56 170.15 o 12 8 1 1330.55 1179.28 90.31 o 14 8 1 848.91 943.15 92.42 o 16 8 1 196.81 306.05 73.03 o 18 8 1 1235.07 1383.86 117.71 o 20 8 1 29.99 88.30 108.26 o 22 8 1 19.47 236.51 108.26 o -21 9 1 875.56 979.37 139.59 o -19 9 1 2256.25 2444.41 183.86 o -17 9 1 989.54 1002.94 105.06 o -15 9 1 1092.32 1126.70 119.31 o -13 9 1 1967.78 1974.60 147.42 o -11 9 1 401.38 548.51 72.02 o -9 9 1 3092.97 2904.28 129.23 o -7 9 1 54.93 102.55 65.45 o -5 9 1 4331.73 3984.55 162.67 o -3 9 1 8099.78 7636.77 217.01 o -1 9 1 3862.50 3644.92 152.17 o 1 9 1 13121.77 12604.80 278.92 o 3 9 1 10934.59 10798.28 263.92 o 5 9 1 228.83 147.12 110.73 o 7 9 1 1906.15 1936.72 111.40 o 9 9 1 433.44 474.64 74.34 o 11 9 1 193.91 219.84 54.52 o 13 9 1 7.54 12.18 102.05 o 15 9 1 278.80 301.45 72.84 o 17 9 1 368.63 479.12 85.50 o 19 9 1 71.85 127.75 96.03 o 21 9 1 526.97 433.83 115.38 o -20 10 1 1522.72 1586.65 161.82 o -18 10 1 1314.51 1419.46 124.53 o -16 10 1 806.17 867.71 100.12 o -14 10 1 728.63 822.17 95.93 o -12 10 1 216.61 336.83 68.98 o -10 10 1 809.98 855.85 87.86 o -8 10 1 2201.10 2086.45 117.10 o -6 10 1 200.28 177.26 56.61 o -4 10 1 1173.24 1147.24 107.42 o -2 10 1 10698.29 10200.62 262.02 o 0 10 1 14443.67 13397.96 407.19 o 2 10 1 1260.38 1205.82 111.91 o 4 10 1 164.35 -70.15 70.15 o 6 10 1 49.68 -9.59 71.35 o 8 10 1 72.36 128.80 70.17 o 10 10 1 24.50 127.96 68.06 o 12 10 1 96.58 131.37 73.19 o 14 10 1 323.74 402.01 81.37 o 16 10 1 791.99 943.23 103.91 o 18 10 1 1222.10 1260.91 127.37 o 20 10 1 1454.02 1375.02 194.21 o -19 11 1 93.87 165.01 79.59 o -17 11 1 20.80 105.11 70.36 o -15 11 1 23.30 216.64 72.17 o -13 11 1 471.11 454.76 127.41 o -11 11 1 62.03 223.07 76.07 o -9 11 1 710.53 755.59 101.37 o -7 11 1 298.88 241.74 80.20 o -5 11 1 283.46 196.37 78.31 o -3 11 1 2909.78 2876.27 157.81 o -1 11 1 2409.58 2200.37 200.63 o 1 11 1 471.95 475.69 192.04 o 3 11 1 6.15 100.55 78.75 o 5 11 1 60.74 26.74 110.96 o 7 11 1 99.15 63.69 102.01 o 9 11 1 871.88 831.34 92.61 o 11 11 1 157.90 372.66 137.98 o 13 11 1 306.45 244.79 70.35 o 15 11 1 80.37 350.73 96.15 o 17 11 1 2.74 67.85 82.49 o -18 12 1 251.32 400.40 105.47 o -16 12 1 556.21 774.73 118.07 o -14 12 1 37.74 79.29 140.94 o -12 12 1 244.89 384.04 144.48 o -10 12 1 1277.25 1324.74 107.54 o -8 12 1 3.03 30.10 83.67 o -6 12 1 602.67 651.68 84.44 o -4 12 1 3402.89 3659.22 186.19 o -2 12 1 3676.68 3286.71 245.50 o 0 12 1 397.82 457.77 283.93 o 2 12 1 524.73 373.86 89.05 o 4 12 1 1278.29 1072.70 120.99 o 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