#------------------------------------------------------------------------------ #$Date: 2016-06-17 04:46:08 +0300 (Fri, 17 Jun 2016) $ #$Revision: 183621 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543456.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_1543456 _cell_angle_alpha 90.000 _cell_angle_beta 110.072 _cell_angle_gamma 90.000 _cell_length_a 15.5151 _cell_length_b 7.1752 _cell_length_c 14.4593 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file hb4044Isup2.hkl _cod_data_source_block I _shelx_title ' Class_16_2_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.54 _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 24.87 34.87 1.46 o 2 0 0 295.64 298.96 5.87 o 3 0 0 5333.77 5726.74 98.24 o 4 0 0 3631.65 3867.07 141.77 o 5 0 0 18478.16 16956.35 319.03 o 6 0 0 15550.02 16254.11 433.27 o 7 0 0 2021.15 1775.82 49.61 o 8 0 0 229.35 132.41 12.33 o 9 0 0 1.08 5.54 9.38 o 10 0 0 697.11 558.78 46.23 o 11 0 0 4658.11 4554.11 161.81 o 12 0 0 788.28 727.47 28.31 o 13 0 0 396.31 354.84 15.90 o 14 0 0 2963.04 2840.96 58.80 o 15 0 0 630.84 526.69 25.16 o 16 0 0 7.30 13.36 12.78 o 17 0 0 567.94 560.03 20.70 o 1 1 0 13.25 21.20 1.24 o 2 1 0 15913.26 15983.50 232.05 o 3 1 0 69.07 85.70 3.01 o 4 1 0 932.36 855.60 12.42 o 5 1 0 2918.49 3048.81 42.68 o 6 1 0 1031.78 1125.64 18.70 o 7 1 0 78.05 79.71 9.50 o 8 1 0 937.73 857.79 17.98 o 9 1 0 822.24 753.11 20.38 o 10 1 0 3.03 -0.22 6.22 o 11 1 0 190.37 187.39 11.35 o 12 1 0 277.39 270.77 11.61 o 13 1 0 94.20 100.18 8.99 o 14 1 0 98.11 121.95 8.86 o 15 1 0 182.65 184.83 11.06 o 16 1 0 362.66 348.71 9.81 o 17 1 0 2.47 -1.76 4.42 o 0 2 0 863.52 760.27 35.85 o 1 2 0 12409.68 13606.31 272.51 o 2 2 0 3113.41 3010.25 36.83 o 3 2 0 244.24 273.30 7.18 o 4 2 0 2203.91 2216.28 29.82 o 5 2 0 8343.55 8649.20 116.47 o 6 2 0 8402.95 8399.39 122.01 o 7 2 0 433.74 296.24 11.69 o 8 2 0 1100.11 984.88 21.11 o 9 2 0 57.16 78.01 9.04 o 10 2 0 1041.39 1060.53 22.41 o 11 2 0 1132.87 1101.17 23.80 o 12 2 0 1911.68 1884.75 33.91 o 13 2 0 359.06 385.41 12.75 o 14 2 0 9.33 19.47 5.56 o 15 2 0 27.15 25.67 4.49 o 16 2 0 488.18 503.64 11.14 o 17 2 0 48.31 38.50 6.44 o 1 3 0 3.87 13.07 4.90 o 2 3 0 4565.63 4806.70 94.15 o 3 3 0 3483.43 3482.27 48.28 o 4 3 0 25832.53 27280.40 361.56 o 5 3 0 6.68 47.39 7.18 o 6 3 0 220.91 220.38 17.69 o 7 3 0 1225.13 1283.00 28.70 o 8 3 0 1997.67 1828.64 26.79 o 9 3 0 4754.73 4416.11 60.12 o 10 3 0 6761.63 6725.18 98.72 o 11 3 0 507.15 574.97 15.29 o 12 3 0 91.79 98.58 8.94 o 13 3 0 439.56 438.68 13.96 o 14 3 0 347.29 348.32 10.92 o 15 3 0 1383.19 1315.13 34.89 o 16 3 0 73.75 47.78 7.56 o 0 4 0 28.04 72.67 14.49 o 1 4 0 2.76 6.63 7.06 o 2 4 0 18.19 23.11 8.29 o 3 4 0 63.16 57.22 9.94 o 4 4 0 31.21 50.35 15.48 o 5 4 0 85.49 97.04 13.27 o 6 4 0 4.22 20.90 7.11 o 7 4 0 251.83 290.10 13.35 o 8 4 0 197.32 196.39 13.45 o 9 4 0 46.75 45.01 7.77 o 10 4 0 181.06 171.89 15.15 o 11 4 0 35.29 26.46 7.06 o 12 4 0 58.23 59.15 8.37 o 13 4 0 227.93 247.36 11.14 o 14 4 0 11.86 12.48 4.80 o 15 4 0 47.98 43.39 5.65 o 16 4 0 16.46 12.59 3.82 o 1 5 0 1013.03 933.00 21.65 o 2 5 0 3408.64 3167.59 43.14 o 3 5 0 4670.53 4391.16 59.84 o 4 5 0 1325.92 1253.78 22.27 o 5 5 0 1105.80 1093.35 19.66 o 6 5 0 264.69 273.19 13.46 o 7 5 0 40.50 59.35 8.29 o 8 5 0 4155.00 4077.07 62.54 o 9 5 0 1955.54 1999.25 36.23 o 10 5 0 1429.12 1550.56 29.23 o 11 5 0 1173.16 1275.33 24.56 o 12 5 0 43.35 29.93 4.86 o 13 5 0 249.40 260.25 11.88 o 14 5 0 1012.42 940.90 21.03 o 0 6 0 12057.16 12398.40 215.34 o 1 6 0 6.23 10.83 5.85 o 2 6 0 701.18 687.52 19.51 o 3 6 0 253.85 254.65 14.94 o 4 6 0 32.96 27.16 7.50 o 5 6 0 2077.46 2112.30 43.67 o 6 6 0 2200.51 2229.15 32.54 o 7 6 0 8.07 22.27 7.49 o 8 6 0 61.80 93.64 10.64 o 9 6 0 270.13 263.91 11.42 o 10 6 0 65.85 60.54 6.91 o 11 6 0 44.41 34.32 4.41 o 12 6 0 386.29 371.12 9.52 o 13 6 0 441.29 415.35 11.39 o 1 7 0 183.10 195.67 12.44 o 2 7 0 22.43 17.23 6.44 o 3 7 0 1240.31 1296.81 28.05 o 4 7 0 39.70 47.75 9.84 o 5 7 0 341.39 331.48 13.64 o 6 7 0 0.84 2.22 5.89 o 7 7 0 109.03 121.12 10.11 o 8 7 0 259.11 270.16 16.18 o 9 7 0 500.03 528.39 14.98 o 10 7 0 198.86 194.86 12.54 o 11 7 0 47.05 59.59 18.79 o 0 8 0 773.51 728.14 26.57 o 1 8 0 2039.54 1945.95 40.23 o 2 8 0 208.23 224.48 10.62 o 3 8 0 4.93 12.19 5.26 o 4 8 0 273.97 272.87 11.55 o 5 8 0 986.43 925.49 22.51 o 6 8 0 1333.08 1253.08 31.13 o 7 8 0 726.33 710.26 16.73 o -18 1 1 713.39 695.62 22.51 o -17 1 1 830.23 732.07 20.09 o -16 1 1 403.83 416.71 11.50 o -15 1 1 208.78 202.86 11.58 o -14 1 1 324.07 329.81 10.89 o -13 1 1 1282.09 1356.55 24.24 o -12 1 1 1337.14 1347.09 30.22 o -11 1 1 1603.28 1556.06 28.35 o -10 1 1 1843.23 1742.94 28.42 o -9 1 1 2674.78 2668.55 43.06 o -8 1 1 577.29 629.71 14.72 o -7 1 1 2779.75 2858.52 52.16 o -6 1 1 3015.46 2616.32 40.64 o -5 1 1 5331.41 5159.55 66.26 o -4 1 1 6141.72 6500.73 129.07 o -3 1 1 3497.01 3523.96 47.55 o -2 1 1 7336.24 7451.66 88.56 o -1 1 1 544.29 622.49 7.73 o 0 1 1 484.28 519.37 7.05 o 1 1 1 4350.98 4586.75 50.15 o 2 1 1 19465.40 19267.83 264.02 o 3 1 1 4524.60 4150.62 70.40 o 4 1 1 53.10 46.89 4.37 o 5 1 1 3.25 3.82 3.47 o 6 1 1 3590.68 3390.79 73.55 o 7 1 1 10065.39 9980.07 144.51 o 8 1 1 2896.70 2761.85 44.40 o 9 1 1 3704.07 3574.26 86.67 o 10 1 1 16.89 2.57 5.64 o 11 1 1 250.56 228.90 11.82 o 12 1 1 4021.87 4078.26 82.15 o 13 1 1 1438.36 1516.97 28.46 o 14 1 1 284.94 308.91 12.06 o 15 1 1 386.02 399.26 10.69 o 16 1 1 12.06 9.47 4.52 o 17 1 1 181.81 178.60 8.84 o -17 2 1 99.31 123.16 7.05 o -16 2 1 223.97 224.27 8.94 o -15 2 1 612.84 609.86 13.57 o -14 2 1 386.52 399.61 12.31 o -13 2 1 2217.16 2178.48 35.28 o -12 2 1 1.73 3.63 6.21 o -11 2 1 327.76 316.93 12.92 o -10 2 1 1591.41 1467.46 25.99 o -9 2 1 1184.69 1181.41 24.14 o -8 2 1 1544.41 1383.80 25.85 o -7 2 1 1309.43 1213.13 24.21 o -6 2 1 45.94 36.71 5.81 o -5 2 1 44.12 42.19 5.56 o -4 2 1 11.64 14.30 3.03 o -3 2 1 2998.84 3117.93 48.17 o -2 2 1 3104.93 3433.06 48.85 o -1 2 1 7906.18 8282.75 160.08 o 0 2 1 335.31 365.07 8.33 o 1 2 1 1349.70 1416.83 32.20 o 2 2 1 6229.38 6665.92 89.47 o 3 2 1 1698.78 1779.04 25.70 o 4 2 1 2535.94 2645.60 39.70 o 5 2 1 3985.12 3776.62 73.32 o 6 2 1 899.79 893.02 19.41 o 7 2 1 342.24 343.71 12.00 o 8 2 1 1437.71 1429.86 27.98 o 9 2 1 795.07 698.87 20.34 o 10 2 1 594.10 575.22 17.92 o 11 2 1 1346.74 1356.86 23.54 o 12 2 1 19.96 23.92 6.58 o 13 2 1 304.60 300.95 11.16 o 14 2 1 32.78 23.94 5.29 o 15 2 1 4.52 7.32 4.02 o 16 2 1 384.88 378.57 10.45 o 17 2 1 304.44 296.96 13.25 o -17 3 1 54.86 64.78 6.87 o -16 3 1 121.94 128.63 7.40 o -15 3 1 12.55 16.10 4.37 o -14 3 1 90.27 100.68 9.49 o -13 3 1 11.75 7.02 5.78 o -12 3 1 627.66 628.91 15.42 o -11 3 1 461.62 461.21 14.35 o -10 3 1 837.10 846.33 17.72 o -9 3 1 58.67 54.28 6.87 o -8 3 1 17.15 7.64 6.96 o -7 3 1 268.41 259.65 17.38 o -6 3 1 131.78 80.29 11.06 o -5 3 1 1237.37 1123.32 20.77 o -4 3 1 1262.83 1196.11 20.21 o -3 3 1 2198.93 2327.78 49.54 o -2 3 1 188.58 214.21 7.00 o -1 3 1 2442.85 2545.84 51.87 o 0 3 1 2974.48 3173.75 63.52 o 1 3 1 1360.50 1253.43 22.15 o 2 3 1 351.81 315.17 10.59 o 3 3 1 520.11 476.21 10.09 o 4 3 1 43.13 38.86 5.00 o 5 3 1 12.74 4.06 6.63 o 6 3 1 686.98 590.28 29.59 o 7 3 1 2151.11 2100.50 33.66 o 8 3 1 589.42 546.49 14.83 o 9 3 1 40.41 47.59 9.65 o 10 3 1 22.33 24.69 6.79 o 11 3 1 7.59 5.17 7.80 o 12 3 1 275.16 312.78 11.65 o 13 3 1 270.22 296.32 10.90 o 14 3 1 477.46 460.11 12.52 o 15 3 1 21.49 24.47 4.10 o 16 3 1 2.48 5.15 4.20 o -16 4 1 462.85 442.79 12.03 o -15 4 1 637.33 701.01 17.16 o -14 4 1 765.11 792.78 17.80 o -13 4 1 2565.26 2687.99 62.06 o -12 4 1 68.27 72.77 8.14 o -11 4 1 6.60 22.88 6.94 o -10 4 1 2685.84 2548.61 44.35 o -9 4 1 839.14 820.21 18.95 o -8 4 1 3008.13 2931.27 44.63 o -7 4 1 4931.26 4646.47 75.05 o -6 4 1 374.66 315.56 14.91 o -5 4 1 53.66 45.72 11.09 o -4 4 1 1416.47 1342.40 39.91 o -3 4 1 2034.21 1862.78 42.45 o -2 4 1 10398.66 10453.81 201.18 o -1 4 1 5517.36 5627.41 111.31 o 0 4 1 1337.18 1257.21 31.05 o 1 4 1 5.61 23.01 8.29 o 2 4 1 5057.68 5404.30 108.04 o 3 4 1 2643.39 2486.21 62.54 o 4 4 1 5710.08 5445.20 137.30 o 5 4 1 2517.67 2265.26 41.73 o 6 4 1 554.04 579.88 15.74 o 7 4 1 25.52 28.36 10.55 o 8 4 1 722.94 720.28 17.30 o 9 4 1 714.82 731.83 19.53 o 10 4 1 292.83 323.64 21.68 o 11 4 1 1436.13 1518.16 28.56 o 12 4 1 1342.73 1407.47 28.49 o 13 4 1 220.67 207.74 9.99 o 14 4 1 73.62 67.78 6.99 o 15 4 1 305.24 285.95 8.84 o -15 5 1 69.90 69.10 6.30 o -14 5 1 173.68 156.86 8.35 o -13 5 1 124.10 108.14 7.19 o -12 5 1 184.97 163.54 9.66 o -11 5 1 57.47 51.48 9.56 o -10 5 1 2.47 5.83 7.03 o -9 5 1 54.41 37.33 8.00 o -8 5 1 273.66 265.78 18.88 o -7 5 1 994.98 932.12 21.02 o -6 5 1 224.42 269.41 15.05 o -5 5 1 361.48 361.86 13.65 o -4 5 1 55.59 62.09 8.25 o -3 5 1 341.89 365.03 14.93 o -2 5 1 416.36 408.80 13.25 o 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83.32 10.01 o 7 6 1 19.70 23.22 6.05 o 8 6 1 80.03 86.97 8.74 o 9 6 1 545.30 547.23 13.51 o 10 6 1 1322.76 1299.37 23.89 o 11 6 1 145.95 169.86 9.78 o 12 6 1 72.37 58.70 6.10 o -11 7 1 462.62 423.71 11.13 o -10 7 1 634.06 592.88 12.54 o -9 7 1 558.00 495.81 11.62 o -8 7 1 389.13 360.75 12.29 o -7 7 1 208.19 201.88 11.44 o -6 7 1 1899.05 1939.19 37.68 o -5 7 1 698.36 759.23 22.49 o -4 7 1 1368.44 1474.00 30.54 o -3 7 1 506.43 533.74 23.03 o -2 7 1 998.98 1008.96 20.14 o -1 7 1 256.39 275.47 12.37 o 0 7 1 612.34 660.19 16.77 o 1 7 1 357.40 328.29 13.41 o 2 7 1 1717.48 1931.63 37.85 o 3 7 1 154.63 196.66 12.55 o 4 7 1 53.44 41.99 7.00 o 5 7 1 25.66 50.09 16.56 o 6 7 1 83.17 110.42 13.91 o 7 7 1 903.90 876.18 23.62 o 8 7 1 1879.15 1781.34 43.37 o 9 7 1 480.70 452.12 17.83 o 10 7 1 18.81 13.89 5.78 o -8 8 1 15.56 39.22 11.44 o -7 8 1 26.54 15.67 4.98 o -6 8 1 83.72 76.88 9.09 o -5 8 1 244.01 263.18 15.38 o -4 8 1 0.33 -1.82 5.35 o -3 8 1 0.11 0.57 5.40 o -2 8 1 735.77 672.35 19.10 o -1 8 1 51.57 30.91 6.42 o 0 8 1 135.49 126.43 11.02 o 1 8 1 438.22 433.05 13.00 o 2 8 1 13.36 17.56 4.88 o 3 8 1 28.11 33.49 7.76 o 4 8 1 101.73 79.40 8.27 o 5 8 1 53.10 73.95 12.62 o 6 8 1 39.30 33.64 9.85 o 7 8 1 155.79 134.29 8.11 o -18 0 2 78.43 95.35 9.84 o -17 0 2 443.15 465.54 16.04 o -16 0 2 353.58 399.36 24.42 o -15 0 2 2392.98 2411.81 50.44 o -14 0 2 2393.87 2292.45 48.81 o -13 0 2 1029.75 1083.36 31.44 o -12 0 2 6539.98 6214.42 139.30 o -11 0 2 4270.05 4085.41 187.91 o -10 0 2 3164.61 2944.41 119.28 o -9 0 2 4451.34 4216.23 96.91 o -8 0 2 441.46 518.36 16.62 o -7 0 2 5413.68 5250.41 101.90 o -6 0 2 5300.14 5171.68 134.67 o -5 0 2 2826.16 2875.51 50.12 o -4 0 2 23695.44 22061.61 336.42 o -3 0 2 2785.09 2746.28 52.69 o -2 0 2 9917.73 9799.55 183.62 o -1 0 2 198.22 211.02 5.93 o 0 0 2 1331.63 1440.51 42.88 o 1 0 2 4729.51 4931.09 144.58 o 2 0 2 23431.55 22385.82 637.96 o 3 0 2 2956.45 2608.09 108.79 o 4 0 2 13101.57 12493.47 236.11 o 5 0 2 5.46 3.95 4.90 o 6 0 2 103.95 119.59 14.71 o 7 0 2 14080.26 14631.28 278.38 o 8 0 2 504.14 458.58 24.66 o 9 0 2 3688.94 3547.78 78.43 o 10 0 2 1461.36 1348.67 31.91 o 11 0 2 302.44 300.54 22.17 o 12 0 2 653.69 625.33 27.36 o 13 0 2 3052.73 3131.70 73.89 o 14 0 2 2019.92 2058.56 114.05 o 15 0 2 1511.51 1514.57 46.78 o 16 0 2 437.27 486.92 19.54 o 17 0 2 106.65 121.99 13.07 o -18 1 2 82.17 74.19 9.46 o -17 1 2 3.18 -0.09 4.05 o -16 1 2 0.02 7.35 4.53 o -15 1 2 0.28 6.47 4.73 o -14 1 2 457.69 454.90 12.86 o -13 1 2 30.63 29.75 6.20 o -12 1 2 954.59 912.80 20.07 o -11 1 2 22.34 32.65 6.49 o -10 1 2 140.36 139.02 10.47 o -9 1 2 17.00 14.29 6.22 o -8 1 2 6.26 2.57 5.33 o -7 1 2 4488.72 4549.22 81.05 o -6 1 2 150.23 126.12 6.11 o -5 1 2 610.18 649.08 10.54 o -4 1 2 2.75 6.14 2.04 o -3 1 2 7.70 8.52 1.68 o -2 1 2 928.29 994.07 12.75 o -1 1 2 3035.56 3350.29 40.40 o 0 1 2 2663.73 2953.58 40.43 o 1 1 2 730.91 806.42 10.46 o 2 1 2 855.16 870.84 17.43 o 3 1 2 889.71 907.65 15.58 o 4 1 2 723.01 780.53 14.61 o 5 1 2 3215.77 3170.69 48.61 o 6 1 2 379.72 453.42 14.75 o 7 1 2 1364.19 1329.86 24.42 o 8 1 2 2.12 5.07 6.36 o 9 1 2 61.39 58.92 6.76 o 10 1 2 2.19 -3.63 5.87 o 11 1 2 1216.20 1248.54 25.84 o 12 1 2 1387.20 1367.42 24.94 o 13 1 2 2.70 3.77 5.51 o 14 1 2 1.26 -0.27 5.91 o 15 1 2 66.97 53.62 7.38 o 16 1 2 16.89 4.04 4.17 o 17 1 2 82.30 67.53 8.61 o -18 2 2 24.45 13.80 6.54 o -17 2 2 248.75 259.23 8.76 o -16 2 2 674.06 651.41 12.67 o -15 2 2 735.26 793.27 16.29 o -14 2 2 104.75 105.70 7.78 o -13 2 2 90.89 100.14 9.78 o -12 2 2 8.86 14.21 5.75 o -11 2 2 2223.63 2211.05 37.07 o -10 2 2 1987.35 1907.76 33.67 o -9 2 2 4132.46 3922.94 66.34 o -8 2 2 2721.39 2750.48 43.89 o -7 2 2 458.64 500.20 18.15 o -6 2 2 1477.23 1589.22 27.13 o -5 2 2 5971.08 5884.46 85.75 o -4 2 2 1734.42 1735.50 30.57 o -3 2 2 6464.86 6690.28 89.61 o -2 2 2 2566.35 2673.81 45.97 o -1 2 2 1.05 4.39 2.60 o 0 2 2 556.38 567.13 13.14 o 1 2 2 2849.97 2924.91 42.95 o 2 2 2 5320.56 5273.76 71.62 o 3 2 2 8465.04 8474.39 114.16 o 4 2 2 165.88 136.46 7.39 o 5 2 2 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