#------------------------------------------------------------------------------ #$Date: 2016-12-17 04:24:49 +0200 (Sat, 17 Dec 2016) $ #$Revision: 189170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/47/1544792.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_1544792 _cell_angle_alpha 90.000 _cell_angle_beta 103.279 _cell_angle_gamma 90.000 _cell_length_a 13.6507 _cell_length_b 18.8828 _cell_length_c 14.5033 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file bt4033Isup2.hkl _cod_data_source_block I _shelx_title ' st1 in P21/c bei -25 Grad' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.97 _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 3 0 0 3.28 -53.60 90.93 o 4 0 0 27733.26 25826.31 668.51 o 5 0 0 4085.73 4053.95 94.49 o 6 0 0 686.00 715.44 60.16 o 7 0 0 123.39 47.88 63.33 o 8 0 0 2411.54 2356.24 68.20 o 9 0 0 1.38 -28.02 85.90 o 10 0 0 1410.13 1459.48 101.62 o 11 0 0 181.05 65.80 76.52 o 12 0 0 7.69 70.23 73.17 o 13 0 0 29.84 -9.50 53.42 o 14 0 0 0.20 -17.25 149.32 o 15 0 0 6.29 -17.03 64.96 o 16 0 0 45.06 76.09 64.24 o 17 0 0 2.99 19.69 63.30 o 2 1 0 24402.19 22128.65 313.39 o 3 1 0 93.13 143.44 62.62 o 4 1 0 66727.06 60456.93 481.30 o 5 1 0 231.33 159.31 49.81 o 6 1 0 23047.98 20990.49 211.47 o 7 1 0 1799.88 1870.08 64.54 o 8 1 0 2000.23 1988.91 50.22 o 9 1 0 186.19 194.44 78.59 o 10 1 0 467.22 479.54 60.43 o 11 1 0 58.35 49.91 48.89 o 12 1 0 479.03 477.79 42.08 o 13 1 0 9.92 26.28 39.81 o 14 1 0 45.30 35.35 44.13 o 15 1 0 16.47 58.86 39.98 o 16 1 0 6.60 -1.58 44.02 o 17 1 0 24.50 84.74 43.53 o 2 2 0 6976.65 6441.90 294.69 o 3 2 0 247.98 212.56 64.60 o 4 2 0 8656.48 7267.46 135.28 o 5 2 0 2274.50 1965.63 68.40 o 6 2 0 8406.28 7701.49 71.40 o 7 2 0 117.31 153.40 41.14 o 8 2 0 3240.22 2952.21 51.21 o 9 2 0 56.20 9.11 63.50 o 10 2 0 317.11 381.13 68.73 o 11 2 0 47.23 304.29 131.03 o 12 2 0 55.63 95.09 57.07 o 13 2 0 119.59 176.83 40.53 o 14 2 0 62.99 49.07 42.58 o 15 2 0 79.82 112.60 41.95 o 16 2 0 46.51 10.34 47.98 o 17 2 0 10.53 66.73 48.38 o 1 3 0 82.22 101.86 147.92 o 2 3 0 4903.33 3827.12 102.28 o 3 3 0 185.60 158.91 64.82 o 4 3 0 1466.70 1397.81 68.89 o 5 3 0 694.90 642.65 48.63 o 6 3 0 6391.38 6020.51 65.51 o 7 3 0 3509.61 3020.98 52.91 o 8 3 0 3829.18 3604.90 81.11 o 9 3 0 119.53 101.92 62.61 o 10 3 0 2189.00 2066.90 60.03 o 11 3 0 411.35 417.28 45.93 o 12 3 0 414.59 382.14 44.71 o 13 3 0 93.63 162.80 42.36 o 14 3 0 196.21 209.68 43.74 o 15 3 0 39.99 104.76 45.61 o 16 3 0 2.13 -6.75 43.75 o 17 3 0 0.14 -46.05 46.05 o 0 4 0 104311.40 120908.73 928.84 o 1 4 0 1279.05 786.95 94.91 o 2 4 0 2448.10 2382.55 108.08 o 3 4 0 112.49 145.20 58.82 o 4 4 0 20.00 -12.14 53.65 o 5 4 0 235.27 264.57 50.52 o 6 4 0 1128.68 1160.84 49.18 o 7 4 0 0.63 32.51 39.46 o 8 4 0 928.75 794.42 53.46 o 9 4 0 25.77 54.77 53.36 o 10 4 0 71.26 48.01 49.90 o 11 4 0 317.57 344.56 117.74 o 12 4 0 98.35 180.00 42.58 o 13 4 0 6.54 -1.78 42.49 o 14 4 0 19.81 55.36 80.45 o 15 4 0 4.89 -25.53 40.71 o 16 4 0 1.04 102.63 45.37 o 17 4 0 6.06 53.85 49.35 o 1 5 0 799.52 609.43 85.07 o 2 5 0 2055.28 2193.94 99.15 o 3 5 0 1149.78 874.59 67.79 o 4 5 0 5539.78 4935.45 68.41 o 5 5 0 19.50 7.25 47.24 o 6 5 0 1518.13 1373.65 50.38 o 7 5 0 7.52 -14.36 45.11 o 8 5 0 946.08 804.22 47.69 o 9 5 0 1325.08 1321.63 55.31 o 10 5 0 1927.64 1830.82 52.20 o 11 5 0 718.46 869.86 45.25 o 12 5 0 441.13 457.05 50.97 o 13 5 0 167.01 208.55 42.47 o 14 5 0 122.27 81.60 47.84 o 15 5 0 7.39 -26.80 41.95 o 16 5 0 0.91 52.62 42.46 o 17 5 0 1.08 -45.11 45.11 o 0 6 0 382.98 228.94 92.50 o 1 6 0 700.79 566.42 73.60 o 2 6 0 1956.42 1871.05 122.27 o 3 6 0 27.41 8.39 61.80 o 4 6 0 3578.88 2933.54 68.94 o 5 6 0 1882.84 1730.08 54.73 o 6 6 0 6116.89 5642.92 97.71 o 7 6 0 0.37 -5.18 40.73 o 8 6 0 2317.17 2304.96 55.19 o 9 6 0 406.43 431.37 55.94 o 10 6 0 422.89 434.28 41.71 o 11 6 0 64.67 23.77 44.83 o 12 6 0 63.63 79.97 43.52 o 13 6 0 202.07 122.02 38.40 o 14 6 0 10.89 64.17 43.51 o 15 6 0 129.95 187.58 44.17 o 16 6 0 16.51 -42.96 42.96 o 17 6 0 19.93 25.45 47.43 o 1 7 0 25.12 0.26 69.36 o 2 7 0 237.20 238.48 64.95 o 3 7 0 265.65 197.94 69.13 o 4 7 0 19717.77 18043.39 118.46 o 5 7 0 162.35 199.35 55.96 o 6 7 0 4876.10 4606.64 62.73 o 7 7 0 345.14 277.41 50.77 o 8 7 0 103.94 60.51 49.81 o 9 7 0 61.33 97.01 41.85 o 10 7 0 655.81 669.05 89.68 o 11 7 0 85.22 115.00 46.43 o 12 7 0 111.12 76.23 41.80 o 13 7 0 0.16 -2.33 40.09 o 14 7 0 66.19 119.20 45.04 o 15 7 0 0.11 48.54 47.00 o 16 7 0 19.34 10.19 47.21 o 0 8 0 7052.22 9184.04 145.66 o 1 8 0 2.76 21.54 68.98 o 2 8 0 7091.38 7771.95 706.42 o 3 8 0 21.82 -0.83 71.14 o 4 8 0 3688.04 3832.35 71.59 o 5 8 0 15.79 8.21 50.61 o 6 8 0 55.60 -7.57 51.52 o 7 8 0 319.36 206.04 60.55 o 8 8 0 459.47 410.33 49.65 o 9 8 0 4.10 -6.40 40.76 o 10 8 0 302.74 374.90 51.12 o 11 8 0 161.42 261.80 71.90 o 12 8 0 32.07 60.75 42.04 o 13 8 0 3.96 -30.75 42.19 o 14 8 0 36.15 9.62 46.73 o 15 8 0 0.83 -38.07 47.89 o 16 8 0 13.30 91.24 81.60 o 1 9 0 179.17 132.18 67.58 o 2 9 0 348.67 391.34 64.86 o 3 9 0 62.12 96.82 57.01 o 4 9 0 281.88 247.45 56.33 o 5 9 0 2.02 47.58 54.09 o 6 9 0 67.35 67.54 61.50 o 7 9 0 85.68 41.04 51.85 o 8 9 0 79.84 11.70 49.42 o 9 9 0 146.07 239.63 46.11 o 10 9 0 559.11 598.90 51.94 o 11 9 0 16.33 30.08 61.87 o 12 9 0 73.08 126.99 42.83 o 13 9 0 101.49 135.17 49.49 o 14 9 0 4.83 5.54 59.03 o 15 9 0 17.60 37.32 49.69 o 16 9 0 6.79 -16.89 53.45 o 0 10 0 16820.73 18701.13 646.09 o 1 10 0 61.98 78.43 82.05 o 2 10 0 3741.61 3873.51 351.24 o 3 10 0 342.83 380.86 61.46 o 4 10 0 714.57 682.65 74.77 o 5 10 0 27.36 1.90 55.03 o 6 10 0 758.33 657.52 68.40 o 7 10 0 182.50 202.16 64.07 o 8 10 0 700.76 726.11 53.70 o 9 10 0 257.81 341.01 53.15 o 10 10 0 196.67 164.38 67.52 o 11 10 0 14.59 -0.12 48.64 o 12 10 0 26.12 104.79 48.74 o 13 10 0 0.16 36.26 92.98 o 14 10 0 5.21 39.79 52.85 o 15 10 0 0.18 -50.97 50.97 o 16 10 0 21.96 90.89 48.36 o 1 11 0 135.33 142.80 107.59 o 2 11 0 762.58 787.35 63.63 o 3 11 0 369.93 191.75 63.02 o 4 11 0 7754.74 7718.55 333.42 o 5 11 0 304.55 327.27 70.73 o 6 11 0 3352.17 3067.20 107.04 o 7 11 0 166.75 207.93 85.54 o 8 11 0 344.22 319.69 62.26 o 9 11 0 274.36 219.74 51.80 o 10 11 0 111.36 176.41 52.25 o 11 11 0 17.41 74.47 49.28 o 12 11 0 24.50 25.08 58.22 o 13 11 0 1.38 -6.54 48.70 o 14 11 0 11.59 10.40 56.83 o 15 11 0 3.62 35.14 70.69 o 0 12 0 1998.92 2644.15 177.41 o 1 12 0 22.18 -43.86 108.32 o 2 12 0 1157.38 1339.40 247.04 o 3 12 0 15.11 19.26 59.33 o 4 12 0 0.37 139.27 160.25 o 5 12 0 223.07 229.24 57.59 o 6 12 0 1014.52 1000.02 77.22 o 7 12 0 417.15 343.00 57.04 o 8 12 0 649.85 644.60 54.65 o 9 12 0 102.35 168.01 51.57 o 10 12 0 217.34 210.47 64.60 o 11 12 0 32.14 96.11 60.32 o 12 12 0 10.38 52.40 53.55 o 13 12 0 14.29 24.84 52.13 o 14 12 0 3.71 37.85 55.34 o 15 12 0 15.81 -37.16 53.77 o 1 13 0 60.44 90.82 79.33 o 2 13 0 1409.07 1380.89 120.14 o 3 13 0 48.82 66.78 63.18 o 4 13 0 2333.44 2248.13 111.59 o 5 13 0 14.61 23.78 58.25 o 6 13 0 18.81 56.08 64.82 o 7 13 0 388.57 318.96 54.93 o 8 13 0 301.90 305.50 53.93 o 9 13 0 292.16 297.08 52.81 o 10 13 0 177.56 106.27 55.68 o 11 13 0 279.97 329.08 51.26 o 12 13 0 38.82 35.14 53.01 o 13 13 0 34.98 1.30 61.64 o 14 13 0 1.36 -6.24 56.02 o 0 14 0 578.55 683.56 124.89 o 1 14 0 2.83 39.18 66.25 o 2 14 0 286.27 339.59 107.35 o 3 14 0 188.67 179.37 63.13 o 4 14 0 1056.80 1064.19 111.69 o 5 14 0 68.65 102.95 56.92 o 6 14 0 1531.85 1479.60 102.85 o 7 14 0 199.60 231.47 55.46 o 8 14 0 365.97 312.05 54.33 o 9 14 0 0.09 -4.07 50.85 o 10 14 0 4.98 -48.56 53.83 o 11 14 0 47.96 76.00 52.81 o 12 14 0 28.88 -15.88 55.92 o 13 14 0 82.82 78.13 52.55 o 14 14 0 129.36 47.61 56.07 o 1 15 0 23.50 58.99 61.90 o 2 15 0 516.35 484.80 66.41 o 3 15 0 17.47 12.77 73.96 o 4 15 0 412.42 426.18 61.01 o 5 15 0 4.86 70.20 55.08 o 6 15 0 23.62 97.56 53.45 o 7 15 0 111.53 133.14 48.45 o 8 15 0 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538.74 44.10 o -5 1 1 263.81 211.08 54.38 o -4 1 1 314.40 243.39 59.03 o -3 1 1 1881.35 1686.61 74.45 o -2 1 1 229.23 87.49 148.29 o 2 1 1 100.37 112.23 84.82 o 3 1 1 27259.56 24515.19 130.94 o 4 1 1 5025.42 4178.69 73.21 o 5 1 1 5283.21 4598.32 61.80 o 6 1 1 275.42 277.53 43.08 o 7 1 1 3653.53 3387.86 53.32 o 8 1 1 1228.74 1278.38 57.04 o 9 1 1 215.27 264.57 77.37 o 10 1 1 116.58 69.65 109.05 o 11 1 1 12.80 55.14 58.39 o 12 1 1 2.00 1.42 40.69 o 13 1 1 2.04 36.11 42.82 o 14 1 1 11.91 -17.90 46.52 o 15 1 1 8.85 40.25 47.42 o 16 1 1 0.44 -2.23 41.82 o 17 1 1 1.95 -25.32 46.38 o -17 2 1 20.79 -16.98 51.24 o -16 2 1 16.11 13.53 58.16 o -15 2 1 1.35 46.62 41.18 o -14 2 1 1.19 -8.32 43.23 o -13 2 1 64.69 71.76 58.05 o -12 2 1 90.95 159.67 54.79 o -11 2 1 1564.17 1464.44 53.25 o -10 2 1 0.13 -33.06 62.61 o -9 2 1 0.16 -13.65 56.05 o -8 2 1 177.69 195.78 40.76 o -7 2 1 58.82 -20.39 40.62 o -6 2 1 5.16 43.31 45.16 o -5 2 1 6698.01 6501.32 74.07 o -4 2 1 1563.70 1418.05 59.20 o -3 2 1 99685.81 89145.39 1196.25 o -2 2 1 170.19 58.63 92.97 o 2 2 1 1325.29 1454.30 78.04 o 3 2 1 9077.54 7716.98 131.20 o 4 2 1 117.39 99.99 52.92 o 5 2 1 5960.06 4889.72 85.02 o 6 2 1 3013.47 2710.41 77.45 o 7 2 1 280.25 243.60 41.21 o 8 2 1 112.46 158.16 49.26 o 9 2 1 2119.65 2079.29 67.05 o 10 2 1 657.38 651.65 64.16 o 11 2 1 1585.43 1384.89 49.50 o 12 2 1 39.37 -43.25 43.25 o 13 2 1 0.07 -32.52 39.51 o 14 2 1 14.37 41.37 45.98 o 15 2 1 2.11 10.52 43.77 o 16 2 1 13.06 -20.73 40.10 o 17 2 1 14.52 98.13 46.46 o -17 3 1 11.23 131.13 84.81 o -16 3 1 13.94 -15.17 58.14 o -15 3 1 0.03 7.97 43.23 o -14 3 1 3.92 -25.32 45.44 o -13 3 1 4.31 13.82 36.80 o -12 3 1 26.38 -2.02 41.70 o -11 3 1 145.75 113.64 45.10 o -10 3 1 186.27 92.19 48.74 o -9 3 1 859.27 989.51 73.23 o -8 3 1 270.18 224.82 41.17 o -7 3 1 209.81 185.68 45.71 o -6 3 1 8.36 -16.08 47.50 o -5 3 1 5783.29 5386.68 132.16 o -4 3 1 0.20 -8.77 53.34 o -3 3 1 47452.88 42195.98 438.48 o -2 3 1 249.28 242.74 85.92 o -1 3 1 84965.27 102574.73 615.08 o 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