#------------------------------------------------------------------------------ #$Date: 2016-04-09 04:49:24 +0300 (Sat, 09 Apr 2016) $ #$Revision: 181998 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/30/1543063.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_1543063 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.5205 _cell_length_b 13.4538 _cell_length_c 21.0436 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.6626 _cod_data_source_file bt4004Isup2.hkl _cod_data_source_block I _shelx_title ' (I) in space group P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.05 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 3831.00 3781.36 64.84 o 4 0 0 7.43 7.37 4.95 o 6 0 0 265.43 287.50 42.90 o 1 1 0 4244.92 4569.18 44.51 o 2 1 0 2812.96 2900.87 34.53 o 3 1 0 682.20 694.41 10.76 o 4 1 0 2370.53 2338.65 37.11 o 5 1 0 19.92 24.09 6.54 o 6 1 0 603.44 648.70 43.85 o 0 2 0 3473.59 3329.10 45.91 o 1 2 0 677.10 780.41 8.61 o 2 2 0 4593.30 4698.36 53.36 o 3 2 0 1362.07 1423.23 20.74 o 4 2 0 24.55 40.99 4.47 o 5 2 0 95.26 96.09 7.36 o 6 2 0 164.98 162.40 26.28 o 1 3 0 1069.32 1137.28 12.84 o 2 3 0 5443.63 5800.24 63.53 o 3 3 0 1768.64 1887.70 25.12 o 4 3 0 3179.09 3292.83 53.13 o 5 3 0 673.09 665.58 18.37 o 6 3 0 259.00 275.25 23.01 o 0 4 0 6216.92 5839.95 88.82 o 1 4 0 3475.65 3502.43 37.99 o 2 4 0 5010.08 5149.08 57.60 o 3 4 0 122.05 131.93 4.01 o 4 4 0 7.97 22.76 4.60 o 5 4 0 75.32 86.75 7.93 o 6 4 0 291.16 301.77 23.73 o 1 5 0 282.66 312.43 7.16 o 2 5 0 1084.76 1131.85 14.33 o 3 5 0 426.63 407.32 7.66 o 4 5 0 787.70 828.59 15.57 o 5 5 0 207.57 226.03 10.54 o 6 5 0 203.01 201.54 25.07 o 0 6 0 11357.86 11742.65 212.79 o 1 6 0 420.68 325.74 5.02 o 2 6 0 1312.72 1317.66 16.68 o 3 6 0 438.08 432.83 8.18 o 4 6 0 263.69 288.55 8.80 o 5 6 0 236.64 244.17 11.09 o 6 6 0 283.05 263.15 19.74 o 1 7 0 1659.72 1669.59 21.51 o 2 7 0 6.01 20.68 2.54 o 3 7 0 1226.80 1238.59 16.20 o 4 7 0 174.16 185.55 7.82 o 5 7 0 937.98 943.29 24.27 o 6 7 0 236.46 261.45 20.01 o 1 8 0 3515.40 3491.88 45.64 o 2 8 0 156.50 163.87 4.68 o 3 8 0 735.82 743.78 13.83 o 4 8 0 161.54 168.21 7.94 o 5 8 0 1.85 12.17 8.06 o 6 8 0 37.62 19.30 26.77 o 1 9 0 14.78 49.59 4.64 o 2 9 0 722.12 710.47 11.58 o 3 9 0 3627.63 3631.90 56.07 o 4 9 0 157.15 164.77 9.64 o 5 9 0 788.76 828.65 24.50 o 6 9 0 151.63 131.59 28.53 o 0 10 0 740.13 741.49 21.41 o 1 10 0 2277.09 2143.92 30.69 o 2 10 0 1.83 5.04 3.79 o 3 10 0 265.40 278.98 8.32 o 4 10 0 26.30 28.86 7.98 o 5 10 0 5.33 6.26 9.60 o 1 11 0 5.55 19.53 3.84 o 2 11 0 975.55 903.64 16.71 o 3 11 0 1046.73 1061.18 19.96 o 4 11 0 36.57 30.55 8.61 o 5 11 0 490.75 537.15 22.26 o 0 12 0 673.77 620.74 19.72 o 1 12 0 3140.63 2934.75 47.02 o 2 12 0 21.76 34.13 5.52 o 3 12 0 398.26 397.28 10.92 o 4 12 0 63.63 52.66 9.51 o 5 12 0 2.27 7.47 13.66 o 1 13 0 1673.03 1595.52 29.48 o 2 13 0 786.88 761.75 16.15 o 3 13 0 148.70 165.26 9.27 o 4 13 0 56.97 40.24 11.24 o 0 14 0 26.15 34.22 8.92 o 1 14 0 415.43 409.08 12.83 o 2 14 0 552.97 548.18 14.59 o 3 14 0 4.91 13.34 8.47 o 4 14 0 54.46 41.94 13.64 o 1 15 0 119.95 124.20 8.80 o 2 15 0 63.59 71.69 7.86 o 3 15 0 679.02 677.86 21.16 o 0 16 0 127.68 133.72 14.96 o 1 16 0 496.94 497.65 16.90 o 2 16 0 260.27 274.85 11.38 o 3 16 0 242.80 212.60 29.23 o 1 17 0 6.43 -1.24 9.25 o 2 17 0 491.85 505.93 16.77 o 0 18 0 222.17 277.27 19.99 o 1 18 0 82.75 66.94 12.67 o 2 18 0 30.39 42.86 19.29 o 1 0 1 2253.45 2346.20 25.14 o 2 0 1 2065.74 2163.31 24.41 o 3 0 1 351.08 361.30 6.54 o 4 0 1 3186.61 3193.22 51.51 o 5 0 1 51.86 52.11 6.89 o 6 0 1 260.12 229.90 21.28 o -6 1 1 407.37 417.17 26.13 o -5 1 1 371.38 383.16 12.96 o -4 1 1 25.24 23.45 4.19 o -3 1 1 854.86 897.22 13.10 o -2 1 1 4113.18 4189.12 50.09 o -1 1 1 789.81 795.91 7.84 o 0 1 1 5348.88 5526.14 78.36 o 1 1 1 666.99 688.55 8.10 o 2 1 1 4189.83 4250.15 45.96 o 3 1 1 769.55 845.05 13.05 o 4 1 1 16.85 9.09 4.24 o 5 1 1 363.81 377.57 12.15 o 6 1 1 358.41 350.28 25.30 o -6 2 1 531.55 576.25 31.81 o -5 2 1 91.14 97.52 7.40 o -4 2 1 3558.10 3658.06 58.22 o -3 2 1 736.84 753.76 10.86 o -2 2 1 3218.53 3383.21 41.72 o -1 2 1 2250.47 2529.95 29.08 o 0 2 1 9727.60 9706.89 102.30 o 1 2 1 2925.99 3109.14 29.66 o 2 2 1 3653.03 3747.75 40.09 o 3 2 1 562.32 618.01 10.65 o 4 2 1 3501.29 3597.84 56.35 o 5 2 1 130.93 129.90 7.38 o 6 2 1 509.06 514.17 30.63 o -6 3 1 295.67 296.83 23.84 o -5 3 1 26.46 39.76 6.95 o -4 3 1 235.40 250.87 7.50 o -3 3 1 966.79 967.79 14.32 o -2 3 1 2252.74 2207.29 25.53 o -1 3 1 3049.66 3319.11 37.06 o 0 3 1 17731.29 17562.10 181.17 o 1 3 1 3406.92 3580.04 37.73 o 2 3 1 2118.55 2083.97 25.34 o 3 3 1 991.94 1007.41 13.92 o 4 3 1 231.99 253.19 7.51 o 5 3 1 58.13 65.92 7.36 o 6 3 1 334.70 338.97 24.55 o -6 4 1 213.58 233.73 22.42 o -5 4 1 158.31 152.88 8.73 o -4 4 1 1448.75 1476.16 25.80 o -3 4 1 1462.63 1480.25 20.43 o -2 4 1 1163.09 1117.99 12.81 o -1 4 1 383.11 440.47 6.46 o 0 4 1 2683.55 2658.68 28.86 o 1 4 1 627.56 620.44 7.70 o 2 4 1 968.70 979.26 12.71 o 3 4 1 1297.91 1355.78 19.70 o 4 4 1 1504.30 1524.78 25.93 o 5 4 1 84.51 94.14 8.17 o 6 4 1 304.51 320.28 23.94 o -6 5 1 109.36 131.11 19.21 o -5 5 1 148.42 153.54 9.11 o -4 5 1 438.61 460.96 10.73 o -3 5 1 705.80 687.49 10.11 o -2 5 1 3161.36 3230.36 38.42 o -1 5 1 6581.61 6750.54 73.29 o 0 5 1 6241.58 6202.46 69.59 o 1 5 1 6141.82 6365.04 73.25 o 2 5 1 3081.72 3166.43 39.43 o 3 5 1 592.57 604.71 9.74 o 4 5 1 383.01 400.40 10.48 o 5 5 1 104.44 122.92 8.82 o 6 5 1 84.65 87.65 19.04 o -6 6 1 282.42 300.82 24.10 o -5 6 1 803.75 795.29 21.01 o -4 6 1 758.69 742.03 14.13 o -3 6 1 1581.08 1652.22 23.05 o -2 6 1 1620.27 1690.62 21.97 o -1 6 1 1620.42 1680.56 20.21 o 0 6 1 1540.63 1675.63 22.22 o 1 6 1 1660.46 1715.13 20.22 o 2 6 1 1569.23 1669.77 20.45 o 3 6 1 1834.92 1861.87 23.22 o 4 6 1 562.27 596.72 14.38 o 5 6 1 731.50 756.87 20.88 o 6 6 1 237.31 265.50 24.04 o -6 7 1 87.93 102.43 20.80 o -5 7 1 114.28 122.41 9.14 o -4 7 1 61.60 74.65 6.22 o -3 7 1 792.40 807.80 13.25 o -2 7 1 1558.01 1551.42 20.30 o -1 7 1 3043.81 2936.58 35.45 o 0 7 1 1001.15 984.81 14.63 o 1 7 1 2970.06 2855.59 35.43 o 2 7 1 1519.38 1517.46 19.83 o 3 7 1 907.71 906.60 13.43 o 4 7 1 128.32 134.74 6.99 o 5 7 1 67.94 95.19 8.99 o 6 7 1 61.32 58.02 18.71 o -6 8 1 121.03 148.68 31.09 o -5 8 1 424.45 436.85 15.67 o -4 8 1 4.62 14.07 6.53 o -3 8 1 1840.96 1868.92 29.59 o -2 8 1 1204.09 1273.26 17.70 o -1 8 1 666.55 675.41 10.04 o 0 8 1 2691.53 2776.47 36.67 o 1 8 1 573.59 602.00 9.91 o 2 8 1 1273.64 1328.47 17.77 o 3 8 1 1752.10 1788.66 29.55 o 4 8 1 26.21 25.65 6.29 o 5 8 1 300.39 327.37 13.90 o 6 8 1 119.22 115.27 27.61 o -6 9 1 131.69 155.50 29.32 o -5 9 1 97.66 98.14 10.47 o -4 9 1 415.63 419.50 13.44 o -3 9 1 376.44 421.51 10.18 o -2 9 1 463.18 455.45 8.77 o -1 9 1 4042.71 3844.31 53.82 o 0 9 1 23.33 21.72 3.17 o 1 9 1 4409.36 4188.16 52.58 o 2 9 1 500.11 488.36 8.88 o 3 9 1 487.59 512.21 10.51 o 4 9 1 384.35 378.61 12.22 o 5 9 1 113.91 136.58 10.92 o 6 9 1 153.32 171.31 30.31 o -5 10 1 588.62 581.52 20.10 o -4 10 1 4.84 4.32 7.56 o -3 10 1 932.53 937.64 17.03 o -2 10 1 77.09 79.77 4.56 o -1 10 1 777.98 818.58 13.49 o 0 10 1 537.73 491.99 11.45 o 1 10 1 812.00 827.59 13.84 o 2 10 1 62.93 74.12 4.55 o 3 10 1 913.98 927.24 17.73 o 4 10 1 5.24 11.82 7.33 o 5 10 1 535.93 548.97 19.94 o -5 11 1 17.37 14.14 10.09 o -4 11 1 294.96 306.48 13.09 o -3 11 1 217.71 216.50 8.21 o -2 11 1 276.94 274.05 7.89 o -1 11 1 1537.57 1469.33 23.99 o 0 11 1 1076.66 1038.81 17.39 o 1 11 1 1537.24 1467.89 24.00 o 2 11 1 273.57 260.98 7.87 o 3 11 1 172.83 192.22 7.53 o 4 11 1 310.84 317.56 15.26 o 5 11 1 25.35 24.81 10.90 o -5 12 1 365.19 364.32 29.37 o -4 12 1 107.99 134.98 10.74 o -3 12 1 1182.62 1185.97 23.40 o -2 12 1 694.03 718.77 14.93 o -1 12 1 5.38 40.30 6.85 o 0 12 1 375.81 386.28 9.79 o 1 12 1 16.58 47.78 5.49 o 2 12 1 684.90 701.90 14.90 o 3 12 1 1254.27 1226.91 23.64 o 4 12 1 133.03 135.52 10.84 o 5 12 1 421.74 407.63 27.88 o -5 13 1 31.24 54.16 37.28 o -4 13 1 12.60 4.54 11.23 o -3 13 1 134.23 152.67 8.80 o -2 13 1 167.63 177.58 8.03 o -1 13 1 597.44 586.09 14.71 o 0 13 1 467.97 465.59 12.12 o 1 13 1 778.12 727.57 15.80 o 2 13 1 149.21 170.36 8.00 o 3 13 1 213.07 217.15 9.61 o 4 13 1 5.99 11.66 10.70 o 5 13 1 36.81 61.96 38.67 o -4 14 1 73.57 73.54 14.12 o -3 14 1 705.09 705.85 20.46 o -2 14 1 143.43 147.46 8.53 o -1 14 1 189.17 192.60 9.22 o 0 14 1 3.47 3.90 6.04 o 1 14 1 180.16 159.82 8.96 o 2 14 1 175.29 165.98 8.73 o 3 14 1 650.90 639.00 19.00 o 4 14 1 76.59 54.42 14.38 o -3 15 1 79.50 93.15 10.83 o -2 15 1 249.78 248.16 9.89 o -1 15 1 346.69 348.24 12.81 o 0 15 1 447.30 454.85 14.65 o 1 15 1 442.68 452.32 13.50 o 2 15 1 174.56 184.79 9.39 o 3 15 1 112.80 106.89 11.69 o -3 16 1 60.84 79.85 17.88 o -2 16 1 179.25 173.53 10.35 o -1 16 1 63.66 69.23 9.60 o 0 16 1 93.67 108.21 10.17 o 1 16 1 68.54 74.03 9.12 o 2 16 1 178.41 190.89 10.13 o 3 16 1 32.65 55.50 25.11 o -2 17 1 189.36 197.34 12.46 o -1 17 1 110.72 104.57 10.65 o 0 17 1 422.59 390.16 15.40 o 1 17 1 70.25 94.39 10.51 o 2 17 1 159.07 183.23 11.56 o 3 17 1 76.78 54.89 34.55 o -2 18 1 250.58 249.26 22.94 o -1 18 1 70.00 81.18 12.61 o 0 18 1 81.84 92.81 11.26 o 1 18 1 51.17 56.53 12.29 o 2 18 1 277.18 323.37 25.95 o -1 19 1 14.85 60.58 32.44 o 0 0 2 404.55 430.06 7.78 o 1 0 2 3214.51 3277.03 39.54 o 2 0 2 3987.74 4193.08 47.48 o 3 0 2 2317.55 2392.28 32.82 o 4 0 2 134.03 138.93 5.32 o 5 0 2 567.74 576.77 16.21 o 6 0 2 140.23 165.41 15.13 o -6 1 2 101.37 119.88 13.99 o -5 1 2 116.64 120.51 8.61 o -4 1 2 1296.07 1311.82 21.11 o -3 1 2 1659.87 1746.95 23.84 o -2 1 2 1370.67 1369.35 15.49 o -1 1 2 2352.30 2430.32 28.89 o 0 1 2 325.63 332.19 3.60 o 1 1 2 2998.20 2923.39 30.74 o 2 1 2 1230.71 1257.78 14.84 o 3 1 2 1672.72 1785.61 24.65 o 4 1 2 1161.68 1198.38 20.96 o 5 1 2 102.14 98.21 7.94 o 6 1 2 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4146.61 4206.02 45.16 o 2 4 2 626.02 569.88 8.51 o 3 4 2 1427.06 1485.03 20.82 o 4 4 2 1871.12 1954.02 33.79 o 5 4 2 1190.35 1160.55 26.72 o 6 4 2 113.37 97.40 14.08 o -6 5 2 132.62 156.11 15.95 o -5 5 2 288.66 291.20 11.27 o -4 5 2 860.83 865.74 16.66 o -3 5 2 1165.82 1188.26 17.10 o -2 5 2 2999.90 3054.40 37.98 o -1 5 2 1358.54 1266.85 14.71 o 0 5 2 711.68 721.95 12.42 o 1 5 2 1213.07 1134.51 14.09 o 2 5 2 2912.05 2949.48 37.06 o 3 5 2 1197.25 1207.57 16.72 o 4 5 2 770.80 799.68 16.10 o 5 5 2 199.34 219.91 10.57 o 6 5 2 163.57 167.51 15.81 o -6 6 2 58.75 89.53 14.75 o -5 6 2 371.17 390.11 13.85 o -4 6 2 1714.13 1706.43 32.98 o -3 6 2 1495.18 1525.55 21.92 o -2 6 2 1030.33 1016.59 14.21 o -1 6 2 3910.40 3923.81 45.55 o 0 6 2 65.99 109.33 3.07 o 1 6 2 3505.43 3631.15 45.48 o 2 6 2 1185.24 1137.36 13.99 o 3 6 2 1553.85 1577.16 21.32 o 4 6 2 1811.68 1804.84 32.66 o 5 6 2 406.76 424.04 14.35 o 6 6 2 67.45 63.71 13.67 o -6 7 2 225.31 211.49 18.03 o -5 7 2 715.57 723.60 20.43 o -4 7 2 230.21 231.63 9.40 o -3 7 2 2427.72 2465.05 33.20 o -2 7 2 1794.96 1817.17 24.29 o -1 7 2 294.09 299.77 5.62 o 0 7 2 4125.94 4251.36 56.45 o 1 7 2 415.97 391.32 5.80 o 2 7 2 1861.75 1893.33 23.67 o 3 7 2 2534.62 2542.49 35.25 o 4 7 2 205.71 221.65 8.90 o 5 7 2 737.45 750.05 20.58 o 6 7 2 169.58 148.79 28.35 o -6 8 2 205.10 180.33 29.29 o -5 8 2 117.65 121.59 10.09 o -4 8 2 801.48 795.69 18.33 o -3 8 2 296.21 329.74 8.50 o -2 8 2 954.06 956.29 13.04 o -1 8 2 1607.62 1536.66 20.57 o 0 8 2 527.65 531.29 8.46 o 1 8 2 1508.75 1453.01 20.99 o 2 8 2 911.77 907.69 13.33 o 3 8 2 389.23 422.36 9.39 o 4 8 2 612.41 625.27 16.82 o 5 8 2 146.37 142.18 10.02 o 6 8 2 161.77 201.88 51.31 o -6 9 2 177.28 147.33 28.97 o -5 9 2 339.52 337.94 15.19 o -4 9 2 206.59 220.91 9.97 o -3 9 2 734.17 710.79 13.85 o -2 9 2 739.14 708.43 12.01 o -1 9 2 520.80 585.34 13.71 o 0 9 2 1098.04 1108.89 18.96 o 1 9 2 580.57 593.19 10.79 o 2 9 2 861.21 813.74 12.22 o 3 9 2 636.64 637.38 13.86 o 4 9 2 200.77 216.41 9.51 o 5 9 2 411.69 404.33 15.72 o 6 9 2 154.75 160.81 30.08 o -5 10 2 67.35 79.36 10.30 o -4 10 2 129.39 141.48 9.35 o -3 10 2 218.10 229.30 7.84 o -2 10 2 1214.78 1184.29 18.35 o -1 10 2 2447.65 2408.68 35.46 o 0 10 2 55.88 61.77 4.44 o 1 10 2 2290.05 2294.73 36.63 o 2 10 2 1182.14 1132.97 18.81 o 3 10 2 247.74 247.66 8.47 o 4 10 2 166.48 171.20 9.19 o 5 10 2 48.13 67.46 10.52 o -5 11 2 262.72 268.31 14.01 o -4 11 2 2.29 15.48 8.27 o -3 11 2 485.34 488.28 12.75 o -2 11 2 880.14 845.21 14.73 o -1 11 2 562.14 565.73 11.29 o 0 11 2 2433.51 2358.66 35.58 o 1 11 2 574.37 558.36 11.25 o 2 11 2 628.50 664.45 14.50 o 3 11 2 544.93 541.91 13.34 o 4 11 2 1.54 8.23 7.92 o 5 11 2 174.64 193.61 14.01 o -5 12 2 62.70 49.65 17.77 o -4 12 2 403.87 403.06 16.43 o -3 12 2 70.15 86.38 7.04 o -2 12 2 542.04 557.64 13.06 o -1 12 2 1290.00 1298.31 23.57 o 0 12 2 31.96 38.52 5.04 o 1 12 2 1509.35 1436.20 23.00 o 2 12 2 509.41 493.74 12.31 o 3 12 2 113.77 126.90 7.68 o 4 12 2 458.08 451.73 16.27 o 5 12 2 42.06 61.49 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