#------------------------------------------------------------------------------ #$Date: 2018-10-20 05:57:42 +0300 (Sat, 20 Oct 2018) $ #$Revision: 211573 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/00/1550081.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_1550081 _cell_angle_alpha 90.000 _cell_angle_beta 91.205 _cell_angle_gamma 90.000 _cell_length_a 16.3784 _cell_length_b 7.3134 _cell_length_c 7.1566 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7104 _cod_data_source_file su5454Isup2.hkl _cod_data_source_block I _shelx_title ' 05061608' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 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 0 527.22 495.20 15.74 o 6 0 0 607.17 608.92 13.94 o 8 0 0 1216.77 1164.13 23.77 o 10 0 0 2108.75 2183.58 44.70 o 12 0 0 322.71 301.15 11.00 o 14 0 0 1581.25 1579.86 54.10 o 16 0 0 6350.61 6506.04 196.87 o 18 0 0 2209.41 2291.35 44.73 o 20 0 0 367.38 390.11 16.05 o 22 0 0 3.14 0.62 4.49 o 1 1 0 7442.27 7201.55 81.79 o 3 1 0 12383.74 11165.96 138.07 o 5 1 0 1550.45 1394.12 40.05 o 7 1 0 10619.59 9886.26 208.87 o 9 1 0 3567.18 3498.00 97.70 o 11 1 0 968.15 1106.74 94.54 o 13 1 0 1397.96 1412.18 25.39 o 15 1 0 1740.93 1736.46 28.37 o 17 1 0 1439.46 1491.35 25.85 o 19 1 0 378.15 392.89 11.21 o 21 1 0 52.77 61.45 5.37 o 0 2 0 14556.89 12695.22 255.31 o 2 2 0 375.17 449.26 8.08 o 4 2 0 361.71 368.09 12.51 o 6 2 0 10205.19 9626.38 128.22 o 8 2 0 26067.91 23999.24 492.51 o 10 2 0 13363.32 13220.59 227.51 o 12 2 0 377.90 363.91 9.57 o 14 2 0 50.40 60.91 6.93 o 16 2 0 435.33 444.95 14.23 o 18 2 0 213.12 210.32 8.79 o 20 2 0 264.32 278.62 11.71 o 22 2 0 199.87 218.74 9.44 o 1 3 0 3904.70 3822.84 41.11 o 3 3 0 4270.57 4817.40 62.02 o 5 3 0 2235.31 2308.35 40.84 o 7 3 0 8501.29 8488.19 229.90 o 9 3 0 4879.36 4990.59 141.10 o 11 3 0 1173.30 1177.50 25.03 o 13 3 0 800.26 770.12 22.62 o 15 3 0 844.77 879.02 24.56 o 17 3 0 833.77 840.51 19.87 o 19 3 0 253.29 242.65 10.20 o 21 3 0 97.20 91.54 6.47 o 0 4 0 39096.52 35358.30 752.65 o 2 4 0 10257.76 10499.42 364.66 o 4 4 0 553.41 542.03 6.70 o 6 4 0 44.39 49.17 2.23 o 8 4 0 793.14 811.23 16.76 o 10 4 0 921.72 949.30 19.13 o 12 4 0 220.62 224.72 6.81 o 14 4 0 1252.70 1222.13 32.59 o 16 4 0 3666.65 3536.63 82.44 o 18 4 0 1559.32 1546.73 53.82 o 20 4 0 240.67 244.75 10.89 o 1 5 0 6571.37 6882.56 83.50 o 3 5 0 3149.11 3301.79 40.01 o 5 5 0 727.79 732.16 19.83 o 7 5 0 1788.06 1734.72 47.21 o 9 5 0 1222.02 1181.16 26.62 o 11 5 0 492.94 497.66 17.59 o 13 5 0 886.07 858.67 28.79 o 15 5 0 1290.15 1265.41 28.25 o 17 5 0 1140.43 1093.31 29.06 o 19 5 0 234.48 219.16 9.85 o 0 6 0 1283.92 1384.09 21.51 o 2 6 0 183.59 197.37 5.67 o 4 6 0 355.78 346.40 10.17 o 6 6 0 3607.94 3756.86 73.96 o 8 6 0 7660.43 7636.59 201.09 o 10 6 0 4287.07 4184.68 78.88 o 12 6 0 244.90 329.44 18.61 o 14 6 0 9.89 10.66 2.84 o 16 6 0 137.64 128.45 5.32 o 18 6 0 152.83 154.62 7.66 o 1 7 0 731.17 721.40 10.13 o 3 7 0 654.82 664.65 10.05 o 5 7 0 1203.28 1206.53 18.99 o 7 7 0 2959.62 2872.38 79.64 o 9 7 0 2283.75 2180.16 50.76 o 11 7 0 621.40 560.42 26.80 o 13 7 0 207.65 187.19 9.91 o 15 7 0 187.05 170.40 8.49 o 0 8 0 5508.99 5623.34 101.22 o 2 8 0 2751.68 2728.31 32.74 o 4 8 0 262.02 326.08 35.37 o 6 8 0 88.60 73.53 3.62 o 8 8 0 234.80 210.52 6.87 o 10 8 0 264.75 253.41 14.29 o 12 8 0 127.65 116.43 6.19 o 14 8 0 533.23 499.54 21.78 o 1 9 0 2010.19 1982.18 26.67 o 3 9 0 744.98 739.49 13.69 o 5 9 0 233.12 204.93 9.07 o 7 9 0 200.29 192.10 7.71 o 9 9 0 199.18 217.81 16.36 o 11 9 0 170.32 161.19 10.72 o 0 10 0 175.09 163.59 9.84 o 2 10 0 158.06 158.65 6.24 o 4 10 0 159.53 169.96 13.84 o -22 0 1 0.54 2.72 4.82 o -20 0 1 60.53 62.11 10.42 o -18 0 1 932.41 974.33 87.25 o -16 0 1 1021.12 1030.45 43.03 o -14 0 1 3889.99 3885.93 145.94 o -12 0 1 9005.90 9104.26 275.94 o -10 0 1 12861.49 12737.66 678.42 o -8 0 1 303.91 259.29 11.92 o -6 0 1 3509.66 3690.23 176.12 o -4 0 1 520.61 593.06 30.75 o -2 0 1 28641.39 25288.82 581.65 o 2 0 1 10659.75 9542.20 126.08 o 4 0 1 24146.52 21239.25 392.84 o 6 0 1 23511.77 21926.88 420.82 o 8 0 1 6621.34 6693.97 106.15 o 10 0 1 1047.45 1022.38 23.75 o 12 0 1 594.16 554.94 11.69 o 14 0 1 2213.46 2178.91 41.55 o 16 0 1 2529.52 2599.16 47.45 o 18 0 1 1278.21 1323.83 43.92 o 20 0 1 415.69 439.18 14.03 o 22 0 1 383.90 425.40 25.18 o -21 1 1 171.33 165.47 9.47 o -19 1 1 923.17 965.57 19.30 o -17 1 1 1268.61 1344.97 32.21 o -15 1 1 743.90 739.13 17.63 o -13 1 1 680.38 717.57 14.22 o -11 1 1 4893.64 4865.39 130.29 o -9 1 1 5912.26 5949.95 138.81 o -7 1 1 3867.47 4020.45 94.71 o -5 1 1 787.05 819.32 64.41 o -3 1 1 10004.85 9104.91 123.93 o -1 1 1 7328.73 6923.27 148.32 o 1 1 1 19925.03 18217.86 315.38 o 3 1 1 1419.70 1321.89 11.92 o 5 1 1 10491.74 9522.76 166.88 o 7 1 1 5777.98 5985.93 82.20 o 9 1 1 1853.94 1878.71 21.86 o 11 1 1 1294.86 1316.11 51.55 o 13 1 1 1573.88 1554.75 32.93 o 15 1 1 1481.21 1498.90 23.09 o 17 1 1 938.75 957.29 16.85 o 19 1 1 78.20 81.57 4.65 o 21 1 1 530.08 584.57 15.35 o -22 2 1 549.18 592.11 21.50 o -20 2 1 1458.09 1512.82 30.11 o -18 2 1 1817.01 1863.46 52.60 o -16 2 1 51.82 80.48 15.46 o -14 2 1 95.95 109.79 12.10 o -12 2 1 97.94 99.88 7.15 o -10 2 1 4488.72 4611.26 157.49 o -8 2 1 5513.55 5673.94 177.00 o -6 2 1 9386.27 9078.79 223.80 o -4 2 1 22857.39 21207.90 342.53 o -2 2 1 41422.97 37280.37 601.07 o 0 2 1 1613.96 1593.22 15.41 o 2 2 1 7158.70 7421.44 195.04 o 4 2 1 560.85 638.34 21.36 o 6 2 1 6434.14 6404.25 72.15 o 8 2 1 12772.77 12151.79 230.19 o 10 2 1 3854.21 3748.68 80.60 o 12 2 1 2716.31 2675.49 55.45 o 14 2 1 4724.82 4600.21 93.27 o 16 2 1 950.58 973.25 34.98 o 18 2 1 0.68 1.83 2.70 o 20 2 1 42.45 69.43 14.02 o 22 2 1 109.09 112.64 12.68 o -21 3 1 263.28 272.03 11.35 o -19 3 1 1005.51 1034.32 32.11 o -17 3 1 1084.63 1106.24 29.68 o -15 3 1 348.26 367.70 19.86 o -13 3 1 254.39 257.50 7.62 o -11 3 1 2375.23 2314.02 55.13 o -9 3 1 4360.28 4473.38 141.68 o -7 3 1 3572.06 3676.84 74.05 o -5 3 1 3007.83 3130.02 66.15 o -3 3 1 9497.13 9563.62 120.20 o -1 3 1 6988.27 6611.36 75.88 o 1 3 1 4942.59 4971.59 54.79 o 3 3 1 382.72 381.42 10.02 o 5 3 1 3931.82 3862.62 51.37 o 7 3 1 5047.60 5125.51 83.90 o 9 3 1 2523.75 2616.84 67.34 o 11 3 1 1763.49 1717.57 39.01 o 13 3 1 1705.83 1629.92 36.94 o 15 3 1 1209.60 1235.69 36.16 o 17 3 1 497.92 482.38 13.79 o 19 3 1 30.63 30.46 4.92 o 21 3 1 321.09 353.55 15.57 o -20 4 1 72.82 80.44 6.46 o -18 4 1 560.21 554.21 13.18 o -16 4 1 902.37 919.82 28.58 o -14 4 1 2195.89 2149.87 51.66 o -12 4 1 5439.97 5435.62 125.50 o -10 4 1 6578.42 6661.71 136.39 o -8 4 1 463.17 442.59 11.95 o -6 4 1 753.81 724.45 14.91 o -4 4 1 3.55 7.39 1.50 o -2 4 1 7319.32 7630.72 193.57 o 0 4 1 8461.99 8345.56 103.04 o 2 4 1 6293.03 6105.67 132.13 o 4 4 1 10146.15 10503.77 212.45 o 6 4 1 10616.28 10556.11 141.60 o 8 4 1 2497.72 2668.40 85.18 o 10 4 1 297.04 318.66 11.84 o 12 4 1 185.02 175.60 5.92 o 14 4 1 1248.41 1169.53 29.77 o 16 4 1 1674.24 1634.80 51.82 o 18 4 1 848.67 809.06 38.45 o 20 4 1 298.54 290.79 10.99 o -19 5 1 368.93 375.36 12.58 o -17 5 1 644.23 641.76 22.39 o -15 5 1 570.11 542.49 11.25 o -13 5 1 1047.99 1039.13 18.25 o -11 5 1 2876.14 2813.25 53.01 o -9 5 1 2891.03 2851.62 54.77 o -7 5 1 743.60 791.06 29.68 o -5 5 1 216.78 223.61 5.06 o -3 5 1 2232.17 2258.23 26.92 o -1 5 1 4074.74 4118.72 50.72 o 1 5 1 4580.41 4962.93 54.71 o 3 5 1 2572.85 2639.13 30.80 o 5 5 1 4242.61 4444.65 87.07 o 7 5 1 3091.89 3139.83 61.60 o 9 5 1 617.37 598.13 13.22 o 11 5 1 246.57 247.99 7.99 o 13 5 1 530.41 495.92 16.18 o 15 5 1 905.01 824.67 29.24 o 17 5 1 576.34 513.47 28.97 o 19 5 1 196.21 175.89 12.67 o -18 6 1 679.55 637.31 15.20 o -16 6 1 102.45 94.27 5.21 o -14 6 1 25.42 18.36 4.66 o -12 6 1 96.06 123.87 16.47 o -10 6 1 1486.65 1452.19 20.75 o -8 6 1 2276.32 2146.01 27.64 o -6 6 1 3220.88 3304.47 117.44 o -4 6 1 6186.24 4952.29 695.14 o -2 6 1 7262.83 7446.68 98.25 o 0 6 1 1037.78 1226.64 67.96 o 2 6 1 381.38 414.35 5.81 o 4 6 1 2.27 11.06 4.28 o 6 6 1 2014.89 2064.62 55.46 o 8 6 1 3489.05 3501.69 80.37 o 10 6 1 1713.54 1700.76 48.48 o 12 6 1 1278.20 1179.94 50.26 o 14 6 1 1698.74 1540.29 54.11 o 16 6 1 473.07 434.72 21.67 o 18 6 1 8.62 10.19 3.68 o -15 7 1 82.18 81.02 5.83 o -13 7 1 71.96 64.61 4.26 o -11 7 1 463.69 426.32 13.67 o -9 7 1 1379.65 1303.33 29.89 o -7 7 1 1450.70 1432.05 40.92 o -5 7 1 1816.30 1805.47 39.80 o -3 7 1 3152.28 3130.26 39.83 o -1 7 1 2252.74 2327.86 28.46 o 1 7 1 478.37 485.38 7.17 o 3 7 1 97.09 94.33 2.56 o 5 7 1 567.42 536.94 9.18 o 7 7 1 1679.21 1657.36 45.65 o 9 7 1 1180.70 749.85 353.49 o 11 7 1 1000.96 877.02 55.16 o 13 7 1 821.30 725.06 38.37 o 15 7 1 533.01 527.28 23.97 o -14 8 1 642.12 542.41 23.12 o -12 8 1 1474.06 1372.72 35.89 o -10 8 1 1504.54 1421.03 29.59 o -8 8 1 213.24 196.48 7.15 o -6 8 1 32.69 35.62 3.92 o -4 8 1 53.90 106.88 22.95 o -2 8 1 1230.43 1227.53 15.54 o 0 8 1 2192.67 2165.84 27.48 o 2 8 1 1587.54 1581.49 25.33 o 4 8 1 2273.33 2211.92 38.20 o 6 8 1 2303.64 2159.42 39.78 o 8 8 1 593.41 560.91 18.03 o 10 8 1 2.10 2.83 5.00 o 12 8 1 1.47 3.73 4.89 o 14 8 1 310.47 294.52 14.98 o -11 9 1 851.49 759.26 27.45 o -9 9 1 731.11 705.70 20.97 o -7 9 1 123.17 113.19 8.73 o -5 9 1 25.27 26.26 2.89 o -3 9 1 311.79 302.04 9.20 o -1 9 1 970.87 965.40 18.17 o 1 9 1 1082.86 1106.63 20.75 o 3 9 1 1302.52 1288.69 19.26 o 5 9 1 1138.07 1126.33 24.25 o 7 9 1 799.92 771.08 18.00 o 9 9 1 108.59 109.65 9.36 o -4 10 1 1140.27 1083.60 27.18 o -2 10 1 1042.69 991.20 20.62 o 0 10 1 328.25 306.47 13.06 o 2 10 1 1.10 1.34 2.87 o 4 10 1 26.96 12.73 7.28 o -22 0 2 271.55 293.38 19.89 o -20 0 2 266.48 255.30 14.61 o -18 0 2 5.72 50.34 59.70 o -16 0 2 10.19 14.33 6.49 o -14 0 2 1188.33 1190.99 69.94 o -12 0 2 10170.47 10329.48 707.71 o -10 0 2 15931.86 15194.20 1312.39 o -8 0 2 2855.05 2747.17 178.48 o -6 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1116.58 1080.09 15.16 o 17 1 2 133.84 166.09 12.48 o 19 1 2 357.69 373.08 9.13 o 21 1 2 334.32 340.21 11.29 o -22 2 2 329.24 368.09 17.18 o -20 2 2 1776.49 1807.25 68.97 o -18 2 2 1963.90 2048.24 51.83 o -16 2 2 1670.90 1715.54 44.33 o -14 2 2 785.59 813.47 29.80 o -12 2 2 892.23 881.44 19.29 o -10 2 2 85.31 101.35 8.15 o -8 2 2 719.08 782.69 42.63 o -6 2 2 5247.23 5537.75 136.18 o -4 2 2 24273.20 23060.33 386.08 o -2 2 2 34888.60 32132.85 567.24 o 0 2 2 8516.81 7874.42 135.46 o 2 2 2 1615.95 1620.92 42.70 o 4 2 2 2994.02 3071.49 74.58 o 6 2 2 640.23 663.96 6.69 o 8 2 2 232.32 228.54 4.77 o 10 2 2 652.08 642.15 13.92 o 12 2 2 5601.73 5500.53 87.55 o 14 2 2 5999.95 6010.86 98.04 o 16 2 2 956.57 960.18 26.69 o 18 2 2 84.37 85.34 4.81 o 20 2 2 78.83 121.29 17.53 o 22 2 2 226.37 229.12 11.95 o -21 3 2 465.14 497.01 14.98 o -19 3 2 822.43 876.63 19.18 o -17 3 2 567.28 574.19 13.72 o -15 3 2 478.23 491.20 11.40 o -13 3 2 2790.85 2738.97 68.76 o -11 3 2 1560.31 1601.39 32.11 o -9 3 2 1299.59 1282.76 21.70 o -7 3 2 559.34 570.96 11.15 o -5 3 2 5484.13 5590.67 73.10 o -3 3 2 12274.93 12296.93 163.24 o -1 3 2 5465.33 5488.81 113.76 o 1 3 2 1858.53 1894.41 34.24 o 3 3 2 4016.18 3890.48 152.01 o 5 3 2 4085.47 4016.49 57.65 o 7 3 2 2276.06 2283.50 30.30 o 9 3 2 447.56 484.35 31.88 o 11 3 2 1503.20 1403.11 42.04 o 13 3 2 2349.15 2218.18 78.55 o 15 3 2 1254.45 1197.23 33.81 o 17 3 2 180.72 183.55 7.31 o 19 3 2 240.08 253.90 11.07 o 21 3 2 207.56 216.89 10.91 o -20 4 2 177.95 188.82 9.78 o -18 4 2 1.80 2.65 3.03 o -16 4 2 10.56 56.83 27.56 o -14 4 2 843.62 860.27 16.21 o -12 4 2 6183.00 6102.70 108.62 o -10 4 2 8103.73 7985.36 112.11 o -8 4 2 2613.33 2661.94 51.95 o -6 4 2 2471.94 2495.67 37.98 o -4 4 2 1138.17 1262.04 23.04 o -2 4 2 178.24 176.34 4.44 o 0 4 2 148.15 147.94 2.53 o 2 4 2 1523.96 1598.90 14.85 o 4 4 2 14352.48 13818.61 195.02 o 6 4 2 13149.04 12744.90 244.21 o 8 4 2 2586.76 2561.34 92.38 o 10 4 2 462.06 479.17 14.84 o 12 4 2 543.28 506.48 16.34 o 14 4 2 363.52 344.85 10.95 o 16 4 2 5.63 6.28 1.87 o 18 4 2 55.65 51.30 4.59 o 20 4 2 505.09 525.12 15.04 o -19 5 2 269.51 284.06 11.27 o -17 5 2 75.94 77.04 6.00 o -15 5 2 182.97 173.60 7.07 o -13 5 2 1932.23 1827.72 32.54 o -11 5 2 2634.21 2686.45 47.30 o -9 5 2 2369.34 2364.51 43.84 o -7 5 2 1157.23 1174.84 26.13 o -5 5 2 2301.90 2399.70 34.13 o -3 5 2 2965.07 2949.48 47.08 o -1 5 2 709.58 735.13 12.50 o 1 5 2 526.06 544.39 13.95 o 3 5 2 3064.54 3034.32 36.70 o 5 5 2 5312.23 5651.72 62.66 o 7 5 2 3279.64 3361.92 75.44 o 9 5 2 670.51 644.89 16.96 o 11 5 2 658.69 627.33 25.73 o 13 5 2 703.62 655.11 30.79 o 15 5 2 352.26 324.10 15.83 o 17 5 2 94.17 88.33 4.46 o 19 5 2 240.88 237.93 9.90 o -18 6 2 955.52 937.69 19.17 o -16 6 2 658.71 636.74 12.78 o -14 6 2 392.15 379.31 9.79 o -12 6 2 382.40 383.91 12.31 o -10 6 2 43.45 42.51 5.19 o -8 6 2 7.99 8.18 2.61 o -6 6 2 1588.10 1688.04 64.84 o -4 6 2 7127.17 7128.79 105.69 o -2 6 2 8386.58 8524.12 128.01 o 0 6 2 2714.38 2904.07 94.26 o 2 6 2 757.55 758.84 8.62 o 4 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