#------------------------------------------------------------------------------ #$Date: 2017-08-02 09:12:34 +0300 (Wed, 02 Aug 2017) $ #$Revision: 199461 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/67/1546747.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_1546747 _cell_angle_alpha 90.000 _cell_angle_beta 120.523 _cell_angle_gamma 90.000 _cell_length_a 16.4374 _cell_length_b 6.2657 _cell_length_c 12.5689 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file bt4059Isup2.hkl _cod_data_source_block I _shelx_title ' 132 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 7 1 -15 31.99 28.95 7.08 o 9 1 -15 11.27 2.28 6.46 o 11 1 -15 9.16 7.85 6.07 o 13 1 -15 20.49 14.46 6.59 o 2 0 -14 1941.74 1931.11 42.26 o 4 0 -14 329.64 337.73 19.49 o 6 0 -14 1018.87 1014.05 29.45 o 8 0 -14 375.54 391.81 19.27 o 10 0 -14 244.94 242.59 15.33 o 12 0 -14 231.90 206.03 14.23 o 14 0 -14 80.47 67.44 10.51 o 3 1 -14 399.95 411.91 14.97 o 5 1 -14 200.04 194.73 10.95 o 7 1 -14 140.37 159.00 9.74 o 9 1 -14 3.45 0.70 5.92 o 11 1 -14 69.24 64.68 7.28 o 13 1 -14 3.23 9.83 5.92 o 15 1 -14 132.88 124.54 8.53 o 4 2 -14 24.52 23.18 6.77 o 6 2 -14 72.24 66.41 8.20 o 8 2 -14 18.90 16.68 6.64 o 10 2 -14 402.58 428.07 13.95 o 12 2 -14 32.19 51.52 7.59 o 14 2 -14 44.09 30.65 10.73 o 7 3 -14 139.41 153.31 10.06 o 9 3 -14 37.56 32.28 7.06 o 11 3 -14 163.57 179.54 15.76 o 1 1 -13 19.68 18.12 7.57 o 3 1 -13 762.83 756.90 18.07 o 5 1 -13 109.25 103.82 11.49 o 7 1 -13 174.18 168.32 9.51 o 9 1 -13 278.51 255.29 10.46 o 11 1 -13 2.66 7.35 5.49 o 13 1 -13 61.18 61.84 7.03 o 15 1 -13 15.30 10.30 4.90 o 17 1 -13 21.53 33.24 5.77 o 2 2 -13 306.46 317.33 10.51 o 4 2 -13 212.89 210.07 15.60 o 6 2 -13 182.48 192.67 10.26 o 8 2 -13 127.94 130.82 15.05 o 10 2 -13 32.82 27.60 5.97 o 12 2 -13 88.38 99.72 7.72 o 14 2 -13 18.11 22.07 6.39 o 16 2 -13 3.56 8.51 7.01 o 3 3 -13 61.91 52.05 6.44 o 5 3 -13 186.42 181.30 10.45 o 7 3 -13 214.53 217.72 23.32 o 9 3 -13 79.32 77.65 7.79 o 11 3 -13 13.65 19.49 9.20 o 13 3 -13 49.85 65.83 11.82 o 15 3 -13 133.01 163.98 10.32 o 6 4 -13 186.31 222.05 11.50 o 8 4 -13 551.47 586.89 23.87 o 10 4 -13 4.15 3.17 9.52 o -2 0 -12 81.71 77.62 12.81 o 0 0 -12 79.90 92.18 12.70 o 2 0 -12 5.77 4.16 9.20 o 4 0 -12 479.23 484.09 19.49 o 6 0 -12 1485.92 1523.00 31.75 o 8 0 -12 1357.04 1439.91 30.21 o 10 0 -12 55.07 53.64 8.98 o 12 0 -12 649.29 590.26 13.17 o 14 0 -12 327.75 275.30 10.29 o 16 0 -12 10.10 10.04 5.53 o 18 0 -12 56.85 48.17 10.51 o -1 1 -12 49.20 44.05 5.97 o 1 1 -12 189.37 205.51 8.41 o 3 1 -12 596.97 628.27 15.71 o 5 1 -12 1958.52 2061.54 26.32 o 7 1 -12 222.24 221.04 9.90 o 9 1 -12 401.91 383.92 11.80 o 11 1 -12 294.18 295.40 10.66 o 13 1 -12 313.72 307.94 7.49 o 15 1 -12 27.40 12.66 4.70 o 17 1 -12 25.93 43.96 5.56 o -2 2 -12 41.33 51.56 6.57 o 0 2 -12 557.65 578.04 13.12 o 2 2 -12 103.65 98.72 6.78 o 4 2 -12 244.09 231.65 10.53 o 6 2 -12 402.56 378.66 12.26 o 8 2 -12 487.14 488.14 13.54 o 10 2 -12 464.88 462.58 13.01 o 12 2 -12 80.97 76.85 5.71 o 14 2 -12 35.79 47.33 5.30 o 16 2 -12 21.86 33.65 5.61 o 18 2 -12 81.06 93.73 7.27 o 1 3 -12 30.89 36.85 5.67 o 3 3 -12 75.09 77.07 6.48 o 5 3 -12 448.24 415.51 17.02 o 7 3 -12 349.57 368.14 12.41 o 9 3 -12 20.70 25.47 6.79 o 11 3 -12 44.72 51.78 10.62 o 13 3 -12 270.76 251.46 11.18 o 2 4 -12 12.07 10.35 5.22 o 4 4 -12 130.45 132.69 7.60 o 6 4 -12 279.32 253.74 11.21 o 8 4 -12 174.70 172.97 14.45 o 10 4 -12 20.88 20.14 9.52 o 12 4 -12 14.31 15.44 9.96 o 14 4 -12 103.56 118.23 13.57 o -3 1 -11 36.35 39.03 5.56 o -1 1 -11 67.58 62.86 5.90 o 1 1 -11 340.65 329.77 9.45 o 3 1 -11 597.39 642.78 20.53 o 5 1 -11 151.95 152.04 11.66 o 7 1 -11 186.93 182.43 8.71 o 9 1 -11 393.10 396.45 8.68 o 11 1 -11 362.49 329.52 7.98 o 13 1 -11 131.61 107.98 5.11 o 15 1 -11 28.47 31.46 4.99 o 17 1 -11 5.51 10.78 4.90 o 19 1 -11 18.80 27.64 5.79 o -4 2 -11 22.94 25.24 6.13 o -2 2 -11 102.34 91.98 6.86 o 0 2 -11 220.01 238.97 8.56 o 2 2 -11 5.97 8.16 4.60 o 4 2 -11 732.83 699.49 12.62 o 6 2 -11 1090.85 1120.76 18.60 o 8 2 -11 372.44 377.42 11.45 o 10 2 -11 496.78 507.53 10.11 o 12 2 -11 311.19 323.53 7.36 o 14 2 -11 4.28 3.45 4.36 o 16 2 -11 74.80 67.63 6.14 o 18 2 -11 37.69 39.33 6.10 o -1 3 -11 150.20 141.57 7.68 o 1 3 -11 114.48 116.76 7.04 o 3 3 -11 168.19 166.12 7.52 o 5 3 -11 205.75 213.49 17.52 o 7 3 -11 376.58 399.57 12.12 o 9 3 -11 321.59 335.15 11.04 o 11 3 -11 297.07 302.04 16.53 o 13 3 -11 6.05 7.12 4.54 o 15 3 -11 20.74 18.61 5.09 o 17 3 -11 148.73 165.05 10.29 o 0 4 -11 28.15 32.86 5.86 o 2 4 -11 6.04 1.29 5.05 o 4 4 -11 214.98 217.78 12.75 o 6 4 -11 99.43 105.40 8.04 o 8 4 -11 232.75 254.96 15.55 o 10 4 -11 58.23 59.77 10.51 o 12 4 -11 64.78 78.38 11.71 o 14 4 -11 28.29 24.46 6.36 o 3 5 -11 30.63 28.80 5.72 o 5 5 -11 25.71 28.89 6.92 o 7 5 -11 119.43 127.76 12.92 o 9 5 -11 248.49 293.83 17.41 o 11 5 -11 87.69 83.20 12.26 o -6 0 -10 813.23 781.75 26.27 o -4 0 -10 138.68 150.42 13.03 o -2 0 -10 291.05 302.20 14.34 o 0 0 -10 44.43 43.11 5.97 o 2 0 -10 229.76 200.01 13.03 o 4 0 -10 905.28 891.22 22.55 o 6 0 -10 414.67 389.73 15.33 o 8 0 -10 1485.23 1465.23 24.58 o 10 0 -10 51.68 68.67 5.58 o 12 0 -10 29.34 27.54 4.76 o 14 0 -10 1560.81 1455.84 20.28 o 16 0 -10 214.46 207.76 9.47 o 18 0 -10 76.47 93.38 12.15 o -5 1 -10 409.88 412.90 11.11 o -3 1 -10 227.89 228.38 8.38 o -1 1 -10 328.93 304.13 8.81 o 1 1 -10 209.96 205.57 7.46 o 3 1 -10 1495.32 1563.01 16.96 o 5 1 -10 726.93 742.32 24.80 o 7 1 -10 873.96 911.12 11.65 o 9 1 -10 1174.18 1197.61 11.42 o 11 1 -10 827.01 802.66 10.08 o 15 1 -10 144.81 123.40 6.63 o 17 1 -10 257.10 250.28 8.83 o 19 1 -10 32.76 56.06 7.81 o -4 2 -10 73.66 66.75 6.14 o -2 2 -10 25.02 30.77 5.39 o 0 2 -10 13.03 11.98 4.68 o 2 2 -10 95.38 99.00 5.89 o 4 2 -10 596.34 592.20 11.08 o 6 2 -10 368.85 343.29 15.38 o 8 2 -10 16.36 18.42 5.36 o 10 2 -10 495.99 509.02 8.19 o 12 2 -10 721.01 724.82 12.00 o 14 2 -10 10.74 6.22 4.47 o 16 2 -10 79.19 83.04 6.37 o 18 2 -10 69.39 80.26 6.76 o -3 3 -10 80.11 85.74 6.86 o -1 3 -10 239.57 225.34 8.51 o 1 3 -10 328.37 311.48 9.27 o 3 3 -10 305.94 318.55 13.24 o 5 3 -10 158.88 146.55 6.59 o 7 3 -10 2192.45 2124.98 24.10 o 9 3 -10 2737.59 2876.53 30.27 o 11 3 -10 514.99 527.05 12.89 o 13 3 -10 0.68 2.79 4.92 o 15 3 -10 66.13 68.14 6.12 o 17 3 -10 35.71 21.39 5.50 o -2 4 -10 39.23 32.93 7.84 o 0 4 -10 67.83 61.08 6.02 o 2 4 -10 9.18 9.49 4.73 o 4 4 -10 449.45 432.29 10.50 o 6 4 -10 335.82 339.88 11.20 o 8 4 -10 427.74 463.29 19.16 o 10 4 -10 95.73 103.69 7.49 o 12 4 -10 70.65 84.86 7.88 o 14 4 -10 39.46 39.18 6.39 o 16 4 -10 66.72 95.79 7.50 o 1 5 -10 168.91 168.16 10.41 o 3 5 -10 42.11 38.98 5.45 o 5 5 -10 506.40 520.90 14.64 o 7 5 -10 448.73 427.17 19.16 o 9 5 -10 76.11 77.51 11.06 o 11 5 -10 147.19 158.08 8.98 o 13 5 -10 105.94 116.49 8.96 o -7 1 -9 141.77 139.56 9.61 o -5 1 -9 53.81 53.66 5.61 o -3 1 -9 148.56 153.70 6.87 o -1 1 -9 8.03 11.12 4.47 o 1 1 -9 237.65 240.29 7.47 o 3 1 -9 277.76 276.55 7.54 o 5 1 -9 825.67 837.90 14.28 o 7 1 -9 277.72 275.83 5.50 o 9 1 -9 462.03 449.45 7.18 o 11 1 -9 662.86 641.43 8.90 o 13 1 -9 185.50 172.10 5.52 o 15 1 -9 590.88 542.01 11.12 o 17 1 -9 39.84 42.53 5.63 o 19 1 -9 6.51 6.59 6.25 o -6 2 -9 185.33 195.56 8.54 o -4 2 -9 242.48 223.16 8.45 o -2 2 -9 153.36 139.09 6.83 o 0 2 -9 27.69 30.17 4.73 o 2 2 -9 789.45 805.69 12.23 o 4 2 -9 582.61 550.71 10.11 o 6 2 -9 990.31 935.90 16.64 o 8 2 -9 177.83 168.13 5.71 o 10 2 -9 1047.71 1028.37 12.51 o 12 2 -9 1012.57 971.31 13.63 o 14 2 -9 49.32 53.72 5.39 o 16 2 -9 167.51 183.47 8.87 o 18 2 -9 59.50 46.91 7.33 o -5 3 -9 59.51 49.26 8.04 o -3 3 -9 136.56 144.05 7.26 o -1 3 -9 73.41 78.61 5.75 o 1 3 -9 9.26 9.61 4.36 o 3 3 -9 94.74 85.75 5.56 o 5 3 -9 44.48 44.61 4.87 o 7 3 -9 764.21 760.67 12.11 o 9 3 -9 47.97 50.24 5.55 o 11 3 -9 611.38 597.21 13.50 o 13 3 -9 90.86 95.51 7.40 o 15 3 -9 225.15 215.54 8.41 o 17 3 -9 43.11 54.13 7.82 o -4 4 -9 14.79 8.45 7.29 o -2 4 -9 196.65 186.71 10.84 o 0 4 -9 131.96 141.64 7.11 o 2 4 -9 198.49 201.66 7.54 o 4 4 -9 196.92 177.18 7.07 o 6 4 -9 273.40 277.48 9.71 o 8 4 -9 165.47 170.09 7.86 o 10 4 -9 664.29 659.75 14.69 o 12 4 -9 57.24 63.72 7.01 o 14 4 -9 26.74 23.48 6.57 o 16 4 -9 74.09 82.75 8.57 o -1 5 -9 325.06 339.48 13.35 o 1 5 -9 393.83 380.37 13.20 o 3 5 -9 531.09 547.79 11.51 o 5 5 -9 85.47 94.79 7.88 o 7 5 -9 461.05 465.81 19.27 o 9 5 -9 506.33 573.38 14.58 o 11 5 -9 373.68 423.10 18.39 o 13 5 -9 44.49 49.54 11.60 o 2 6 -9 105.16 132.13 12.70 o 4 6 -9 166.01 185.34 14.34 o 6 6 -9 83.09 65.05 7.31 o 8 6 -9 133.10 144.94 13.68 o 10 6 -9 171.50 167.56 9.77 o -8 0 -8 53.95 46.09 10.84 o -6 0 -8 66.24 69.63 10.84 o -4 0 -8 3197.82 3386.18 38.59 o -2 0 -8 170.52 184.42 7.75 o 0 0 -8 94.31 94.66 6.03 o 2 0 -8 429.62 392.68 14.12 o 4 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2593.01 2596.23 28.45 o 14 2 -8 128.48 144.48 6.79 o 16 2 -8 11.72 11.45 5.84 o 18 2 -8 34.49 29.07 6.94 o -7 3 -8 512.05 460.48 15.46 o -5 3 -8 179.70 173.63 9.85 o -3 3 -8 28.91 30.84 4.91 o -1 3 -8 195.94 205.59 7.18 o 1 3 -8 185.01 192.41 6.91 o 3 3 -8 742.68 691.43 11.06 o 5 3 -8 148.26 158.24 4.81 o 7 3 -8 905.20 866.77 11.03 o 9 3 -8 3455.93 3303.10 28.11 o 11 3 -8 1486.34 1474.43 20.28 o 13 3 -8 259.65 248.64 9.96 o 15 3 -8 105.07 95.73 6.71 o 17 3 -8 33.28 35.29 7.23 o -6 4 -8 28.69 30.95 7.91 o -4 4 -8 95.03 102.97 9.02 o -2 4 -8 69.63 84.54 10.45 o 0 4 -8 380.05 373.88 9.37 o 2 4 -8 427.36 424.22 9.55 o 4 4 -8 119.83 121.70 5.86 o 6 4 -8 498.47 478.62 12.02 o 8 4 -8 818.49 793.47 25.29 o 10 4 -8 79.09 83.98 6.92 o 12 4 -8 172.31 168.23 9.91 o 14 4 -8 94.28 84.95 10.40 o 16 4 -8 92.48 105.24 8.81 o -3 5 -8 60.36 41.27 7.59 o -1 5 -8 61.52 60.37 7.62 o 1 5 -8 26.58 20.05 6.06 o 3 5 -8 131.38 129.81 6.41 o 5 5 -8 73.68 72.70 6.93 o 7 5 -8 1204.07 1242.50 19.44 o 9 5 -8 233.27 213.59 9.69 o 11 5 -8 40.33 38.77 8.65 o 13 5 -8 23.12 17.30 8.10 o 15 5 -8 13.05 13.25 8.87 o 0 6 -8 143.97 169.56 10.21 o 2 6 -8 105.26 99.40 12.37 o 4 6 -8 114.10 120.64 11.93 o 6 6 -8 49.24 36.47 6.72 o 8 6 -8 138.78 133.84 8.71 o 10 6 -8 100.49 106.08 12.04 o -9 1 -7 13.60 17.05 4.92 o -7 1 -7 98.76 92.90 6.05 o -5 1 -7 61.24 67.86 5.23 o -3 1 -7 181.83 181.96 5.58 o -1 1 -7 685.92 734.21 8.55 o 1 1 -7 175.90 174.96 5.60 o 3 1 -7 821.26 847.43 6.97 o 5 1 -7 792.85 872.31 8.93 o 7 1 -7 50.40 58.97 3.46 o 9 1 -7 351.07 333.91 6.86 o 11 1 -7 39.10 41.53 3.39 o 13 1 -7 631.17 612.01 8.86 o 15 1 -7 478.24 482.33 13.16 o 17 1 -7 93.05 82.73 8.13 o 19 1 -7 26.86 25.86 8.54 o -10 2 -7 178.88 198.20 11.11 o -8 2 -7 367.71 350.49 12.85 o -6 2 -7 106.57 113.68 6.50 o -4 2 -7 501.30 475.90 9.87 o -2 2 -7 93.13 104.92 5.58 o 0 2 -7 34.78 37.81 4.23 o 2 2 -7 7.48 8.51 1.91 o 4 2 -7 105.43 114.40 3.62 o 6 2 -7 1763.30 1760.30 13.64 o 8 2 -7 195.30 206.58 5.48 o 10 2 -7 189.59 173.98 5.37 o 12 2 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3 5 -7 408.70 406.55 29.78 o 5 5 -7 66.53 65.52 4.31 o 7 5 -7 7.08 1.62 4.70 o 9 5 -7 635.56 575.84 14.41 o 11 5 -7 90.37 107.72 11.06 o 13 5 -7 67.17 56.05 10.62 o 15 5 -7 27.81 22.99 9.63 o -2 6 -7 6.73 7.28 6.91 o 0 6 -7 12.41 5.04 5.94 o 2 6 -7 87.59 103.23 11.28 o 4 6 -7 35.85 42.05 5.12 o 6 6 -7 197.42 209.91 12.59 o 8 6 -7 267.05 245.09 10.56 o 10 6 -7 75.44 66.78 10.40 o 12 6 -7 290.68 282.99 17.30 o -12 0 -6 38.22 39.19 10.51 o -10 0 -6 300.17 287.04 15.65 o -8 0 -6 155.25 154.79 7.96 o -6 0 -6 44.58 50.74 5.49 o -4 0 -6 3.14 4.28 3.87 o -2 0 -6 1550.00 1590.93 40.72 o 0 0 -6 2204.91 2098.88 18.77 o 2 0 -6 91.97 96.99 2.63 o 4 0 -6 4596.65 4721.13 45.10 o 6 0 -6 16808.00 18401.03 46.98 o 8 0 -6 2736.86 2905.18 20.67 o 10 0 -6 746.02 729.82 11.78 o 12 0 -6 788.33 752.46 12.95 o 14 0 -6 116.23 109.80 10.40 o 16 0 -6 1080.75 1111.38 27.48 o 18 0 -6 109.79 126.77 12.81 o 20 0 -6 53.63 52.66 11.71 o -11 1 -6 67.95 65.57 12.26 o -9 1 -6 147.26 142.10 6.99 o -7 1 -6 313.74 315.50 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