#------------------------------------------------------------------------------ #$Date: 2016-08-17 04:35:32 +0300 (Wed, 17 Aug 2016) $ #$Revision: 185846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543904.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_1543904 _cell_angle_alpha 90.000 _cell_angle_beta 91.448 _cell_angle_gamma 90.000 _cell_length_a 4.9685 _cell_length_b 18.8795 _cell_length_c 8.2913 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb4068Isup2.hkl _cod_data_source_block I _shelx_title ' RS1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.22 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1752.04 1867.76 35.04 o 2 0 0 1704.86 1758.72 18.11 o 3 0 0 9.28 14.62 0.58 o 4 0 0 3.68 3.36 0.49 o 5 0 0 2.80 3.70 1.03 o 1 1 0 2041.71 2196.80 21.41 o 2 1 0 230.58 206.18 1.87 o 3 1 0 260.52 243.82 2.19 o 4 1 0 243.85 232.19 3.38 o 5 1 0 0.58 0.21 0.58 o 0 2 0 92.23 44.69 3.75 o 1 2 0 71.77 68.64 1.05 o 2 2 0 1041.35 988.12 7.71 o 3 2 0 3.27 1.77 0.16 o 4 2 0 304.85 295.68 4.14 o 5 2 0 44.75 45.04 1.83 o 1 3 0 12.75 9.96 0.34 o 2 3 0 963.89 1041.51 8.16 o 3 3 0 214.32 215.86 2.39 o 4 3 0 124.80 122.74 1.83 o 5 3 0 26.70 27.80 1.40 o 0 4 0 8621.55 8454.96 98.55 o 1 4 0 946.96 1029.45 15.59 o 2 4 0 582.91 528.52 4.33 o 3 4 0 3.38 4.01 0.28 o 4 4 0 120.75 119.00 1.85 o 5 4 0 0.41 -0.23 0.51 o 1 5 0 171.44 174.74 1.51 o 2 5 0 757.09 776.95 7.15 o 3 5 0 237.07 226.60 3.31 o 4 5 0 42.30 38.08 0.98 o 5 5 0 0.35 1.38 0.39 o 0 6 0 238.63 227.55 3.05 o 1 6 0 971.37 1033.25 7.63 o 2 6 0 703.37 723.58 5.87 o 3 6 0 38.41 44.39 0.72 o 4 6 0 389.65 384.58 4.63 o 5 6 0 54.95 56.75 1.81 o 1 7 0 72.39 67.38 0.78 o 2 7 0 2418.44 2525.64 19.41 o 3 7 0 138.40 121.40 1.66 o 4 7 0 37.90 32.85 0.96 o 5 7 0 51.26 56.45 1.49 o 0 8 0 569.99 644.46 7.91 o 1 8 0 496.89 480.98 3.58 o 2 8 0 89.43 98.53 1.26 o 3 8 0 92.66 88.82 1.30 o 4 8 0 3.18 2.67 0.40 o 5 8 0 12.06 11.15 0.75 o 1 9 0 7.73 12.28 0.44 o 2 9 0 66.36 85.28 1.24 o 3 9 0 31.46 32.04 0.90 o 4 9 0 0.92 0.53 0.34 o 5 9 0 5.49 5.45 0.61 o 0 10 0 178.27 193.71 2.58 o 1 10 0 386.86 391.18 3.07 o 2 10 0 131.09 146.27 1.90 o 3 10 0 25.48 31.79 1.08 o 4 10 0 1.61 1.76 0.39 o 5 10 0 4.16 5.69 0.58 o 1 11 0 80.56 92.22 1.18 o 2 11 0 393.92 379.89 3.57 o 3 11 0 499.18 494.81 5.88 o 4 11 0 13.78 12.76 0.78 o 5 11 0 52.58 50.99 1.35 o 0 12 0 493.90 496.32 5.82 o 1 12 0 145.42 137.28 1.60 o 2 12 0 244.72 239.64 2.72 o 3 12 0 60.18 57.60 1.24 o 4 12 0 93.75 96.00 1.88 o 1 13 0 256.27 267.08 3.38 o 2 13 0 79.45 78.32 1.34 o 3 13 0 282.32 286.52 3.52 o 4 13 0 3.63 2.83 0.44 o 0 14 0 1134.86 1127.64 12.24 o 1 14 0 2.84 4.03 0.35 o 2 14 0 15.40 14.08 0.67 o 3 14 0 10.49 10.99 0.65 o 4 14 0 65.35 66.66 1.46 o 1 15 0 45.28 40.79 0.86 o 2 15 0 71.17 73.05 1.48 o 3 15 0 0.35 0.42 0.58 o 4 15 0 11.07 10.21 0.68 o 0 16 0 402.44 384.95 6.18 o 1 16 0 4.23 3.58 0.38 o 2 16 0 3.43 3.03 0.48 o 3 16 0 2.50 1.90 0.61 o 4 16 0 46.67 46.88 1.31 o 1 17 0 60.64 53.88 1.19 o 2 17 0 4.16 4.98 0.56 o 3 17 0 214.04 218.23 3.48 o 0 18 0 245.97 233.83 3.61 o 1 18 0 20.31 19.74 0.79 o 2 18 0 32.19 36.23 1.31 o 3 18 0 1.81 2.56 0.56 o 1 19 0 0.06 0.44 0.36 o 2 19 0 185.52 186.92 2.90 o 3 19 0 20.05 18.68 1.05 o 0 20 0 16.00 18.42 1.17 o 1 20 0 8.99 8.55 0.65 o 2 20 0 11.32 10.27 0.78 o 1 21 0 0.60 1.06 0.43 o 2 21 0 55.78 51.61 1.51 o 0 22 0 0.02 -0.16 0.69 o 1 22 0 5.05 5.36 0.64 o -5 1 1 95.83 101.78 2.57 o -4 1 1 9.64 9.39 0.82 o -3 1 1 136.76 146.55 1.52 o -2 1 1 67.91 77.91 0.72 o -1 1 1 280.55 274.26 2.17 o 0 1 1 57.56 63.76 1.19 o 1 1 1 772.15 711.39 5.26 o 2 1 1 1241.94 1263.08 9.24 o 3 1 1 13.88 21.63 0.49 o 4 1 1 9.26 9.84 0.52 o 5 1 1 100.76 103.01 2.79 o -5 2 1 119.88 122.62 2.88 o -4 2 1 146.85 144.55 2.33 o -3 2 1 12.35 10.02 0.33 o -2 2 1 26.72 22.24 0.60 o -1 2 1 18828.58 16327.84 194.29 o 0 2 1 146.82 160.64 2.00 o 1 2 1 242.75 222.91 2.00 o 2 2 1 1346.73 1398.83 10.86 o 3 2 1 265.97 264.08 3.13 o 4 2 1 284.50 287.73 3.58 o 5 2 1 745.17 758.62 11.93 o -5 3 1 34.36 38.46 1.54 o -4 3 1 50.76 44.62 1.61 o -3 3 1 897.16 930.03 7.85 o -2 3 1 23.11 19.96 0.36 o -1 3 1 107.29 90.31 0.97 o 0 3 1 1908.61 1904.45 15.94 o 1 3 1 2106.09 2067.27 17.06 o 2 3 1 554.11 538.15 4.41 o 3 3 1 35.95 33.04 0.65 o 4 3 1 1.95 2.58 0.54 o 5 3 1 151.26 147.82 3.69 o -5 4 1 208.57 203.30 4.02 o -4 4 1 7.64 6.83 0.44 o -3 4 1 416.39 426.22 4.17 o -2 4 1 1134.59 1067.53 10.18 o -1 4 1 587.16 635.32 4.87 o 0 4 1 1254.45 1287.58 10.66 o 1 4 1 1731.73 1640.82 13.73 o 2 4 1 143.20 154.73 1.53 o 3 4 1 1207.73 1183.08 11.12 o 4 4 1 525.16 511.97 6.91 o 5 4 1 1.70 0.67 0.42 o -5 5 1 46.38 42.43 1.55 o -4 5 1 106.83 99.14 1.61 o -3 5 1 87.63 90.05 1.34 o -2 5 1 498.02 542.05 6.06 o -1 5 1 12.94 17.66 0.31 o 0 5 1 4041.70 4096.30 34.12 o 1 5 1 1250.75 1337.54 11.12 o 2 5 1 339.37 381.67 3.30 o 3 5 1 133.55 134.87 1.79 o 4 5 1 26.07 24.12 0.86 o 5 5 1 16.67 16.21 1.16 o -5 6 1 25.28 23.96 0.84 o -4 6 1 185.19 176.31 2.45 o -3 6 1 428.14 432.56 4.61 o -2 6 1 141.96 127.87 1.48 o -1 6 1 653.57 703.66 6.25 o 0 6 1 1396.27 1457.48 12.05 o 1 6 1 1260.44 1282.23 9.41 o 2 6 1 74.93 70.80 0.91 o 3 6 1 88.27 95.58 1.43 o 4 6 1 45.49 45.05 1.15 o 5 6 1 73.69 71.03 1.76 o -5 7 1 0.24 0.62 0.37 o -4 7 1 16.11 17.66 0.68 o -3 7 1 138.91 153.46 1.80 o -2 7 1 1.94 1.52 0.14 o -1 7 1 91.24 101.27 0.95 o 0 7 1 12.69 18.62 0.36 o 1 7 1 1410.43 1481.21 11.66 o 2 7 1 84.64 87.45 1.23 o 3 7 1 11.11 10.61 0.48 o 4 7 1 0.00 0.14 0.33 o 5 7 1 10.51 11.63 0.81 o -5 8 1 66.44 65.26 1.54 o -4 8 1 66.33 64.07 1.31 o -3 8 1 179.31 189.21 2.16 o -2 8 1 28.85 25.17 0.49 o -1 8 1 388.27 395.59 3.50 o 0 8 1 995.87 1016.87 7.11 o 1 8 1 357.61 385.62 3.14 o 2 8 1 387.33 393.41 3.85 o 3 8 1 459.07 478.78 5.61 o 4 8 1 72.80 74.94 1.86 o 5 8 1 3.28 3.29 0.67 o -5 9 1 17.31 13.35 0.95 o -4 9 1 573.71 567.11 5.87 o -3 9 1 141.05 136.91 1.60 o -2 9 1 0.68 0.98 0.20 o -1 9 1 3.25 5.24 0.30 o 0 9 1 1328.05 1311.23 9.70 o 1 9 1 604.82 587.34 4.61 o 2 9 1 358.38 343.83 4.53 o 3 9 1 92.81 88.85 1.74 o 4 9 1 13.49 14.06 0.74 o 5 9 1 76.54 74.46 1.68 o -5 10 1 91.18 90.33 2.33 o -4 10 1 2.85 5.76 0.44 o -3 10 1 76.59 70.78 1.39 o -2 10 1 204.23 199.67 2.16 o -1 10 1 917.52 935.43 7.53 o 0 10 1 27.38 21.09 0.52 o 1 10 1 13.06 12.26 0.70 o 2 10 1 27.00 27.52 1.09 o 3 10 1 201.89 183.07 2.73 o 4 10 1 122.57 119.52 2.15 o 5 10 1 5.84 8.27 1.12 o -5 11 1 1.17 1.92 0.62 o -4 11 1 46.74 47.66 1.07 o -3 11 1 33.87 33.01 0.85 o -2 11 1 1.20 1.02 0.34 o -1 11 1 255.55 272.41 2.58 o 0 11 1 656.98 708.79 5.55 o 1 11 1 41.52 33.38 0.68 o 2 11 1 247.89 245.07 2.84 o 3 11 1 30.13 25.98 1.04 o 4 11 1 0.06 0.40 0.38 o 5 11 1 72.09 68.51 2.51 o -4 12 1 29.87 29.44 0.87 o -3 12 1 52.63 49.86 1.10 o -2 12 1 38.02 40.11 0.96 o -1 12 1 140.21 157.66 1.86 o 0 12 1 18.52 15.45 0.85 o 1 12 1 7.60 9.59 0.38 o 2 12 1 94.65 88.65 1.23 o 3 12 1 10.63 11.15 0.69 o 4 12 1 57.52 60.21 1.51 o -4 13 1 95.52 101.80 1.74 o -3 13 1 23.72 24.54 0.88 o -2 13 1 0.38 0.42 0.31 o -1 13 1 25.90 30.67 0.69 o 0 13 1 415.51 385.51 3.35 o 1 13 1 30.97 34.54 0.69 o 2 13 1 128.76 128.36 1.98 o 3 13 1 20.30 23.24 0.97 o 4 13 1 21.17 21.44 1.06 o -4 14 1 0.13 0.25 0.54 o -3 14 1 79.34 78.32 2.09 o -2 14 1 37.41 33.65 0.96 o -1 14 1 501.39 505.62 4.83 o 0 14 1 24.30 27.12 0.96 o 1 14 1 2.24 1.32 0.28 o 2 14 1 10.71 11.03 0.58 o 3 14 1 47.67 45.67 1.33 o 4 14 1 36.14 42.79 1.35 o -4 15 1 103.07 105.13 2.74 o -3 15 1 22.25 22.82 0.95 o -2 15 1 4.72 5.65 0.53 o -1 15 1 125.71 128.40 1.71 o 0 15 1 352.91 343.26 3.15 o 1 15 1 187.15 178.65 2.07 o 2 15 1 501.60 501.33 5.07 o 3 15 1 39.85 35.52 1.10 o 4 15 1 7.26 8.25 0.74 o -4 16 1 2.12 1.99 0.72 o -3 16 1 9.30 10.52 0.67 o -2 16 1 113.31 112.81 1.96 o -1 16 1 206.04 206.83 2.59 o 0 16 1 20.62 27.30 0.78 o 1 16 1 53.84 60.16 1.10 o 2 16 1 188.38 186.98 2.49 o 3 16 1 166.88 168.97 2.63 o 4 16 1 3.74 2.32 0.53 o -3 17 1 233.92 241.40 3.37 o -2 17 1 21.13 20.45 0.88 o -1 17 1 119.31 122.19 1.88 o 0 17 1 107.24 102.56 1.43 o 1 17 1 227.60 226.08 3.00 o 2 17 1 15.99 14.70 0.78 o 3 17 1 6.05 6.33 0.64 o -3 18 1 4.46 4.90 0.59 o -2 18 1 17.41 17.68 0.87 o -1 18 1 42.05 44.11 1.04 o 0 18 1 5.61 5.72 0.43 o 1 18 1 85.98 84.28 1.45 o 2 18 1 7.86 9.22 0.70 o 3 18 1 107.44 98.46 1.99 o -3 19 1 0.03 -0.55 0.42 o -2 19 1 5.05 6.25 0.64 o -1 19 1 12.34 12.32 0.69 o 0 19 1 14.24 12.69 0.63 o 1 19 1 70.97 71.75 1.37 o 2 19 1 148.95 151.98 2.55 o 3 19 1 2.91 3.32 0.67 o -2 20 1 78.03 78.08 2.31 o -1 20 1 15.79 14.52 0.77 o 0 20 1 1.36 1.18 0.57 o 1 20 1 38.36 44.44 1.21 o 2 20 1 0.02 -0.63 0.42 o -2 21 1 28.48 30.72 1.19 o -1 21 1 26.61 25.22 0.97 o 0 21 1 24.39 26.02 1.08 o 1 21 1 136.13 139.43 2.26 o -1 22 1 100.45 103.28 1.95 o 0 22 1 3.98 5.82 0.68 o 1 22 1 0.12 0.52 0.50 o -5 0 2 21.81 22.73 1.77 o -4 0 2 287.27 280.50 6.80 o -3 0 2 89.23 108.88 2.23 o -2 0 2 3705.90 3849.60 74.50 o -1 0 2 3848.09 3898.03 36.01 o 0 0 2 6112.46 6016.32 55.96 o 1 0 2 2377.77 2270.31 23.12 o 2 0 2 794.60 807.77 8.66 o 3 0 2 185.77 219.52 3.27 o 4 0 2 834.55 852.61 10.62 o 5 0 2 68.56 60.44 3.05 o -5 1 2 96.45 97.30 5.06 o -4 1 2 48.44 52.92 1.73 o -3 1 2 126.25 138.36 1.65 o -2 1 2 331.10 396.86 2.75 o -1 1 2 4712.13 4791.39 27.93 o 0 1 2 1714.24 1649.18 11.49 o 1 1 2 1.01 0.52 0.18 o 2 1 2 476.09 443.61 3.55 o 3 1 2 63.65 66.91 1.03 o 4 1 2 592.80 578.51 5.82 o 5 1 2 6.16 8.68 0.98 o -5 2 2 0.94 1.91 0.60 o -4 2 2 2.16 5.19 0.77 o -3 2 2 651.79 621.71 5.00 o -2 2 2 620.44 620.28 4.71 o -1 2 2 3101.03 3122.80 20.77 o 0 2 2 93.99 90.94 0.86 o 1 2 2 495.23 495.42 4.67 o 2 2 2 373.12 355.78 2.93 o 3 2 2 613.10 567.12 5.61 o 4 2 2 20.07 24.21 0.78 o 5 2 2 108.08 104.79 4.71 o -5 3 2 27.08 31.41 1.58 o -4 3 2 51.79 52.25 1.13 o -3 3 2 531.81 565.53 4.29 o -2 3 2 1356.25 1450.21 11.25 o -1 3 2 156.14 135.44 1.12 o 0 3 2 694.52 658.34 5.24 o 1 3 2 88.33 93.14 2.59 o 2 3 2 17.23 13.76 0.43 o 4 3 2 46.99 53.63 1.28 o 5 3 2 4.34 4.70 0.58 o -5 4 2 101.04 92.12 1.97 o -4 4 2 422.10 413.76 4.75 o -3 4 2 0.08 1.88 0.20 o -2 4 2 311.25 330.70 2.91 o -1 4 2 118.46 143.01 1.29 o 0 4 2 2685.79 2793.10 23.02 o 1 4 2 185.27 176.66 1.98 o 2 4 2 84.13 93.12 1.13 o 3 4 2 3.51 1.20 0.29 o 4 4 2 456.44 452.77 5.44 o 5 4 2 62.15 62.18 1.68 o -5 5 2 63.70 59.87 1.53 o -4 5 2 39.50 45.23 0.71 o -3 5 2 4.28 5.15 0.25 o -2 5 2 15.87 11.60 0.48 o -1 5 2 1713.50 1700.19 12.53 o 0 5 2 1808.13 1874.61 14.56 o 1 5 2 24.42 23.18 0.46 o 2 5 2 0.01 0.47 0.19 o 3 5 2 7.45 10.21 0.47 o 4 5 2 181.77 180.75 2.74 o 5 5 2 2.03 2.91 0.58 o -5 6 2 20.72 23.24 0.97 o -4 6 2 50.52 53.62 1.00 o -3 6 2 383.26 373.70 4.50 o -2 6 2 463.84 479.20 6.49 o -1 6 2 107.89 138.22 1.37 o 0 6 2 2052.14 2227.64 16.16 o 1 6 2 1250.44 1303.68 10.21 o 2 6 2 2302.93 2374.60 19.63 o 3 6 2 220.10 197.30 2.41 o 4 6 2 0.02 0.55 0.43 o 5 6 2 33.70 34.58 1.32 o -5 7 2 48.10 52.46 1.38 o -4 7 2 199.98 198.75 2.42 o -3 7 2 47.60 48.53 1.34 o -2 7 2 589.30 582.40 5.47 o -1 7 2 1084.11 1139.62 7.92 o 0 7 2 44.07 36.82 0.54 o 1 7 2 1002.12 1062.88 8.44 o 2 7 2 14.05 18.96 0.62 o 3 7 2 245.60 240.64 2.82 o 4 7 2 30.73 30.19 1.49 o 5 7 2 52.35 53.35 1.44 o -5 8 2 56.12 61.19 1.69 o -4 8 2 89.76 92.28 1.84 o -3 8 2 220.51 224.94 3.63 o -2 8 2 303.33 296.93 2.71 o -1 8 2 0.25 0.68 0.23 o 0 8 2 218.01 232.42 2.04 o 1 8 2 1064.92 1062.55 8.48 o 2 8 2 258.02 245.95 2.42 o 3 8 2 2.40 1.51 0.29 o 4 8 2 0.10 -0.12 0.35 o 5 8 2 1.82 3.87 0.58 o -5 9 2 0.59 0.61 0.58 o -4 9 2 3.34 3.76 0.62 o -3 9 2 4.89 4.41 0.59 o -2 9 2 235.20 246.29 2.51 o -1 9 2 506.48 540.11 4.98 o 0 9 2 61.94 65.08 0.83 o 1 9 2 36.36 45.22 0.70 o 2 9 2 6.25 10.63 0.43 o 3 9 2 17.92 14.78 0.99 o 4 9 2 6.70 6.30 0.60 o 5 9 2 25.46 23.62 1.06 o -5 10 2 38.56 41.57 1.84 o -4 10 2 20.53 21.39 1.12 o -3 10 2 0.71 0.14 0.39 o -2 10 2 1.81 1.09 0.24 o -1 10 2 7.20 5.31 0.33 o 0 10 2 1091.33 1171.15 8.77 o 1 10 2 514.00 558.08 4.78 o 2 10 2 631.87 637.31 5.49 o 3 10 2 1.82 0.80 0.42 o 4 10 2 14.66 13.42 0.81 o 5 10 2 41.86 43.54 2.07 o -5 11 2 26.01 26.14 1.55 o -4 11 2 58.99 54.43 1.73 o -3 11 2 7.48 8.97 0.51 o -2 11 2 174.93 161.57 1.90 o -1 11 2 567.53 541.12 5.12 o 0 11 2 5.79 9.17 0.36 o 1 11 2 603.17 607.05 5.19 o 2 11 2 4.10 5.88 0.36 o 3 11 2 11.08 10.05 0.68 o 4 11 2 5.16 10.40 1.07 o -4 12 2 26.09 27.09 1.33 o -3 12 2 369.31 361.21 4.32 o -2 12 2 202.89 197.46 2.30 o -1 12 2 5.50 8.56 0.39 o 0 12 2 5.21 4.73 0.29 o 1 12 2 183.48 180.16 1.97 o 2 12 2 302.47 273.91 3.75 o 3 12 2 31.48 32.85 1.13 o 4 12 2 149.21 152.52 2.70 o -4 13 2 4.12 4.97 1.05 o -3 13 2 128.61 126.34 1.97 o -2 13 2 470.12 467.52 4.64 o -1 13 2 672.30 677.94 5.78 o 0 13 2 567.35 549.92 4.55 o 1 13 2 347.06 354.23 3.37 o 2 13 2 86.07 74.03 1.64 o 3 13 2 144.36 140.83 2.51 o 4 13 2 21.05 22.06 1.04 o -4 14 2 18.09 19.67 1.24 o -3 14 2 9.17 9.51 0.58 o -2 14 2 36.87 37.64 0.91 o -1 14 2 170.46 171.32 1.95 o 0 14 2 16.04 15.37 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