#------------------------------------------------------------------------------ #$Date: 2016-10-29 04:16:44 +0300 (Sat, 29 Oct 2016) $ #$Revision: 187659 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241906.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_2241906 _cell_angle_alpha 90.000 _cell_angle_beta 105.706 _cell_angle_gamma 90.000 _cell_length_a 11.2595 _cell_length_b 7.2693 _cell_length_c 14.7576 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file lh5826Isup2.hkl _cod_data_source_block I _shelx_title ' 05071515' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 1429.61 1248.64 12.03 o 4 0 0 1451.60 1490.82 15.31 o 6 0 0 855.56 933.62 9.48 o 8 0 0 1.57 1.21 0.64 o 10 0 0 54.25 72.28 1.84 o 12 0 0 88.82 98.24 2.34 o 14 0 0 24.59 21.83 1.55 o 1 1 0 19.95 26.44 0.22 o 2 1 0 46.51 36.88 0.43 o 3 1 0 89.08 79.80 0.73 o 4 1 0 575.42 597.54 4.23 o 5 1 0 896.35 973.17 6.93 o 6 1 0 563.35 524.39 3.94 o 7 1 0 765.91 814.74 6.06 o 8 1 0 158.81 157.12 1.91 o 9 1 0 65.23 54.54 1.19 o 10 1 0 80.57 86.83 1.29 o 11 1 0 299.27 291.83 2.99 o 12 1 0 9.76 11.05 1.19 o 13 1 0 28.85 29.78 1.24 o 0 2 0 11186.07 9196.88 86.19 o 1 2 0 6200.08 5467.22 50.96 o 2 2 0 51.01 58.75 0.61 o 3 2 0 189.46 192.22 1.30 o 4 2 0 1131.05 1258.28 8.92 o 5 2 0 0.79 2.92 0.38 o 6 2 0 348.43 362.28 2.84 o 7 2 0 0.01 0.09 0.42 o 8 2 0 4.33 2.79 0.58 o 9 2 0 165.57 152.80 1.73 o 10 2 0 37.61 28.14 1.32 o 11 2 0 590.69 583.67 4.96 o 12 2 0 365.81 354.24 3.55 o 13 2 0 0.26 1.04 0.85 o 1 3 0 248.72 270.99 1.73 o 2 3 0 184.05 215.91 1.29 o 3 3 0 1821.72 1884.64 12.13 o 4 3 0 673.98 688.68 4.35 o 5 3 0 131.26 175.82 1.63 o 6 3 0 28.28 27.47 0.56 o 7 3 0 439.71 438.83 3.08 o 8 3 0 12.39 7.50 0.51 o 9 3 0 309.66 294.81 2.74 o 10 3 0 136.63 126.62 1.58 o 11 3 0 213.12 206.50 2.24 o 12 3 0 420.88 409.54 3.97 o 13 3 0 0.18 0.38 0.86 o 0 4 0 1433.47 1572.33 13.01 o 1 4 0 4.88 5.31 0.26 o 2 4 0 379.97 408.87 2.41 o 3 4 0 1284.31 1362.24 8.01 o 4 4 0 70.87 70.85 0.72 o 5 4 0 145.47 135.11 1.08 o 6 4 0 117.07 120.39 1.04 o 7 4 0 0.03 1.41 0.48 o 8 4 0 369.47 359.20 2.75 o 9 4 0 0.65 0.70 0.54 o 10 4 0 26.72 22.09 0.74 o 11 4 0 11.88 14.29 0.76 o 12 4 0 49.52 47.05 1.07 o 1 5 0 1.95 0.48 0.27 o 2 5 0 233.47 255.68 1.87 o 3 5 0 0.03 0.13 0.30 o 4 5 0 584.87 621.44 4.15 o 5 5 0 150.07 158.41 1.33 o 6 5 0 4.36 2.63 0.41 o 7 5 0 58.53 50.09 0.70 o 8 5 0 172.38 155.86 1.39 o 9 5 0 2.31 5.62 0.77 o 10 5 0 2.88 2.99 0.68 o 11 5 0 23.69 22.75 0.89 o 0 6 0 132.61 148.17 1.65 o 1 6 0 6.44 8.57 0.53 o 2 6 0 140.56 150.01 1.15 o 3 6 0 113.80 126.21 1.20 o 4 6 0 40.25 43.64 0.79 o 5 6 0 4.46 4.89 0.48 o 6 6 0 53.82 50.23 0.74 o 7 6 0 57.06 58.87 0.85 o 8 6 0 35.66 28.02 0.67 o 9 6 0 0.40 0.24 0.47 o 10 6 0 11.77 17.13 0.81 o 1 7 0 17.87 21.49 0.43 o 2 7 0 49.29 53.28 0.70 o 3 7 0 7.63 9.97 0.50 o 4 7 0 154.28 153.60 2.74 o 5 7 0 1.20 0.90 0.36 o 6 7 0 5.34 4.91 0.60 o 7 7 0 120.32 108.35 1.48 o 8 7 0 52.34 57.00 0.97 o 9 7 0 10.26 11.81 0.74 o 0 8 0 2.15 3.45 0.41 o 1 8 0 76.35 79.64 0.78 o 2 8 0 21.36 21.91 0.47 o 3 8 0 5.12 5.83 1.16 o 4 8 0 52.65 48.10 0.92 o 5 8 0 21.76 21.19 0.64 o 6 8 0 7.16 6.90 1.67 o 7 8 0 1.89 1.11 0.51 o 1 9 0 0.16 0.35 0.93 o 2 9 0 21.22 21.88 1.53 o 3 9 0 7.14 7.11 0.87 o 4 9 0 0.45 0.39 0.56 o -13 0 1 38.43 43.07 1.95 o -11 0 1 1939.71 1955.51 21.75 o -9 0 1 5.35 5.24 0.98 o -7 0 1 134.99 175.83 2.65 o -5 0 1 135.36 176.94 1.95 o -3 0 1 777.89 725.06 6.98 o 3 0 1 1289.08 1132.20 11.19 o 5 0 1 1761.34 1927.92 19.81 o 7 0 1 553.23 528.47 7.97 o 9 0 1 229.52 229.31 3.43 o 11 0 1 588.21 537.81 6.72 o 13 0 1 11.87 7.03 2.12 o -14 1 1 13.14 17.79 1.05 o -13 1 1 19.14 18.78 1.13 o -12 1 1 0.98 0.93 0.85 o -11 1 1 786.30 773.03 6.62 o -10 1 1 839.31 780.88 6.13 o -9 1 1 146.51 136.17 1.44 o -8 1 1 489.15 492.17 3.95 o -7 1 1 57.41 58.18 0.88 o -6 1 1 93.95 123.23 1.10 o -5 1 1 502.90 471.73 3.34 o -4 1 1 284.28 273.39 2.07 o -3 1 1 652.36 632.09 4.35 o -2 1 1 1140.96 1059.49 8.51 o -1 1 1 36.42 29.08 0.22 o 0 1 1 82.95 83.04 0.78 o 1 1 1 6458.61 5447.35 33.94 o 2 1 1 919.58 862.83 17.58 o 3 1 1 1896.44 1791.00 12.68 o 4 1 1 1711.35 1756.43 12.62 o 5 1 1 595.51 631.84 4.49 o 6 1 1 823.68 963.04 7.10 o 7 1 1 259.07 252.37 2.08 o 8 1 1 265.55 261.64 2.22 o 9 1 1 0.29 0.68 0.63 o 10 1 1 185.79 162.55 1.82 o 11 1 1 0.24 0.92 0.72 o 12 1 1 190.78 186.59 4.22 o 13 1 1 11.64 14.25 1.16 o -13 2 1 26.66 28.03 1.01 o -12 2 1 59.40 59.87 1.38 o -11 2 1 92.54 90.13 1.53 o -10 2 1 154.52 159.38 1.87 o -9 2 1 4.19 2.80 0.53 o -8 2 1 3.87 3.93 0.48 o -7 2 1 195.02 177.55 1.54 o -6 2 1 45.88 33.92 0.55 o -5 2 1 1770.45 1947.65 14.28 o -4 2 1 262.11 310.00 2.25 o -3 2 1 257.67 278.53 1.75 o -2 2 1 5622.13 4790.15 32.53 o -1 2 1 932.63 870.99 11.37 o 0 2 1 7844.62 6775.87 53.25 o 1 2 1 26600.95 21873.71 160.58 o 2 2 1 30.81 25.28 0.53 o 3 2 1 0.01 1.29 0.27 o 4 2 1 5.96 12.59 0.36 o 5 2 1 0.17 0.84 0.37 o 6 2 1 64.43 74.81 0.95 o 7 2 1 30.08 27.80 0.73 o 8 2 1 11.06 11.27 0.70 o 9 2 1 8.51 10.78 0.97 o 10 2 1 1.84 1.17 0.71 o 11 2 1 0.04 1.33 0.80 o 12 2 1 3.36 5.57 1.74 o 13 2 1 178.04 188.45 2.93 o -13 3 1 10.37 13.66 1.08 o -12 3 1 90.66 91.63 1.79 o -11 3 1 13.73 15.43 0.94 o -10 3 1 54.26 64.55 1.10 o -9 3 1 25.72 21.92 0.75 o -8 3 1 233.59 226.73 2.06 o -7 3 1 3.18 3.84 0.47 o -6 3 1 101.61 104.37 0.95 o -5 3 1 2.73 2.27 0.29 o -4 3 1 6.61 7.58 0.35 o -3 3 1 367.65 388.67 2.74 o -2 3 1 38.64 43.19 0.36 o -1 3 1 102.39 103.66 0.76 o 0 3 1 3042.23 2981.46 17.94 o 1 3 1 0.03 0.14 0.15 o 2 3 1 479.43 497.00 2.81 o 3 3 1 269.54 287.25 3.18 o 4 3 1 1015.04 1100.17 7.09 o 5 3 1 455.53 491.18 3.26 o 6 3 1 834.02 893.64 5.93 o 7 3 1 3.09 0.44 0.43 o 8 3 1 67.83 53.85 0.77 o 9 3 1 16.91 22.04 0.71 o 10 3 1 130.47 116.66 1.34 o 11 3 1 343.69 357.20 2.89 o 12 3 1 40.67 42.20 1.07 o 13 3 1 145.72 154.29 1.89 o -12 4 1 31.69 24.23 0.88 o -11 4 1 60.70 59.79 1.12 o -10 4 1 4.40 4.04 0.58 o -9 4 1 13.21 11.04 0.56 o -8 4 1 2.57 5.13 0.55 o -7 4 1 25.77 30.33 0.68 o -6 4 1 202.51 200.24 1.55 o -5 4 1 225.23 238.30 1.75 o -4 4 1 508.07 527.36 3.41 o -3 4 1 815.72 913.51 5.31 o -2 4 1 103.26 112.85 0.78 o -1 4 1 345.85 340.17 1.99 o 0 4 1 37.34 33.50 0.35 o 1 4 1 1485.95 1612.15 10.38 o 2 4 1 163.09 175.60 1.24 o 3 4 1 2.55 1.38 0.29 o 4 4 1 91.05 115.85 0.96 o 5 4 1 87.47 88.74 0.90 o 6 4 1 116.34 124.03 1.17 o 7 4 1 98.77 86.13 0.97 o 8 4 1 74.83 59.40 0.85 o 9 4 1 118.70 101.02 1.31 o 10 4 1 110.80 100.66 1.31 o 11 4 1 1.18 -0.16 0.59 o 12 4 1 468.24 467.84 3.86 o -12 5 1 59.66 62.56 1.22 o -11 5 1 12.37 11.20 0.76 o -10 5 1 37.09 33.74 0.94 o -9 5 1 318.86 300.67 2.48 o -8 5 1 20.65 20.14 0.59 o -7 5 1 572.61 534.62 3.89 o -6 5 1 1.21 2.37 0.46 o -5 5 1 4.68 5.21 0.33 o -4 5 1 149.47 154.04 1.37 o -3 5 1 19.18 16.65 0.35 o -2 5 1 42.62 44.82 0.50 o -1 5 1 61.67 60.27 0.77 o 0 5 1 214.69 248.12 1.57 o 1 5 1 506.79 537.63 3.02 o 2 5 1 51.05 51.77 0.61 o 3 5 1 4.78 5.63 0.32 o 4 5 1 28.31 25.85 0.53 o 5 5 1 120.23 116.21 1.09 o 6 5 1 8.17 5.82 0.51 o 7 5 1 66.34 59.58 0.87 o 8 5 1 19.88 24.32 0.62 o 9 5 1 6.42 9.00 0.63 o 10 5 1 166.17 165.57 1.76 o 11 5 1 14.64 15.42 0.85 o -11 6 1 2.26 1.74 0.62 o -10 6 1 56.21 49.56 1.16 o -9 6 1 19.53 20.91 0.60 o -8 6 1 29.94 30.71 0.69 o -7 6 1 38.06 42.62 0.72 o -6 6 1 134.30 116.25 1.11 o -5 6 1 44.52 47.42 0.62 o -4 6 1 2.15 2.65 0.36 o -3 6 1 233.83 242.35 1.61 o -2 6 1 1.70 0.52 0.26 o -1 6 1 0.36 0.68 0.28 o 0 6 1 255.66 262.70 1.64 o 1 6 1 88.32 94.38 0.78 o 2 6 1 102.17 100.46 1.18 o 3 6 1 477.57 463.84 2.90 o 4 6 1 131.17 135.03 1.12 o 5 6 1 8.65 8.79 0.44 o 6 6 1 127.21 122.53 1.11 o 7 6 1 41.14 32.34 0.78 o 8 6 1 225.97 199.14 1.83 o 9 6 1 134.03 124.91 1.36 o 10 6 1 1.68 3.95 0.76 o -9 7 1 21.39 19.79 0.80 o -8 7 1 12.15 9.32 0.54 o -7 7 1 4.71 4.08 0.55 o -6 7 1 138.63 126.01 1.30 o -5 7 1 0.30 0.48 0.38 o -4 7 1 136.62 136.99 1.31 o -3 7 1 0.58 0.69 0.32 o -2 7 1 20.79 20.89 0.41 o -1 7 1 8.59 9.54 0.33 o 0 7 1 36.46 36.16 0.56 o 1 7 1 1.75 1.27 0.39 o 2 7 1 29.13 30.67 0.55 o 3 7 1 32.31 30.74 0.48 o 4 7 1 0.01 -0.02 0.36 o 5 7 1 31.57 30.61 0.66 o 6 7 1 33.48 33.10 0.88 o 7 7 1 122.83 113.27 1.42 o 8 7 1 14.40 13.01 0.63 o 9 7 1 99.23 101.22 1.30 o -7 8 1 87.47 76.32 1.18 o -6 8 1 8.81 8.51 0.94 o -5 8 1 51.52 50.16 1.49 o -4 8 1 103.04 105.68 1.32 o -3 8 1 4.40 5.74 0.56 o -2 8 1 13.02 13.65 0.39 o -1 8 1 245.06 249.69 1.74 o 0 8 1 207.19 215.80 1.57 o 1 8 1 30.67 34.27 0.64 o 2 8 1 55.06 54.96 0.70 o 3 8 1 6.06 6.23 0.38 o 4 8 1 23.80 23.96 1.04 o 5 8 1 10.48 9.70 0.55 o 6 8 1 60.31 56.81 0.86 o 7 8 1 10.60 9.14 0.58 o -4 9 1 67.42 67.68 1.43 o -3 9 1 42.92 39.54 0.85 o -2 9 1 5.48 3.81 0.64 o -1 9 1 5.76 6.63 0.60 o 0 9 1 37.48 39.49 1.10 o 1 9 1 97.33 97.88 1.35 o 2 9 1 13.38 14.59 0.63 o 3 9 1 11.41 12.93 1.06 o 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2 13.04 12.93 0.79 o 11 1 2 36.90 30.18 0.94 o 12 1 2 0.78 0.88 0.89 o 13 1 2 28.30 25.68 1.18 o -14 2 2 148.55 146.08 3.49 o -13 2 2 103.91 113.89 1.69 o -12 2 2 19.02 19.65 1.11 o -11 2 2 349.00 332.83 3.08 o -10 2 2 7.11 6.66 0.72 o -9 2 2 32.74 33.86 0.76 o -8 2 2 25.93 26.15 0.86 o -7 2 2 436.69 455.37 3.77 o -6 2 2 1073.77 1150.61 8.30 o -5 2 2 8.70 15.31 0.37 o -4 2 2 59.44 75.18 0.79 o -3 2 2 536.17 543.26 3.32 o -2 2 2 212.79 196.46 1.72 o -1 2 2 1256.50 1170.02 15.38 o 0 2 2 2379.76 2191.06 18.35 o 1 2 2 6321.07 5454.03 34.35 o 2 2 2 1498.77 1453.33 14.82 o 3 2 2 115.46 140.00 1.01 o 4 2 2 1458.42 1642.44 10.58 o 5 2 2 747.56 855.75 6.20 o 6 2 2 153.04 178.76 1.67 o 7 2 2 204.02 217.12 2.14 o 8 2 2 36.25 37.09 0.83 o 9 2 2 78.24 61.07 1.26 o 10 2 2 47.14 46.38 1.04 o 11 2 2 0.11 0.89 0.73 o 12 2 2 483.09 457.12 4.10 o 13 2 2 1.01 0.65 1.00 o -13 3 2 76.99 86.67 1.51 o -12 3 2 1.45 1.59 0.98 o -11 3 2 5.67 5.74 1.02 o -10 3 2 43.05 42.26 0.86 o -9 3 2 141.57 117.60 1.30 o -8 3 2 230.03 231.73 2.09 o -7 3 2 504.77 491.04 3.72 o -6 3 2 660.11 685.63 4.48 o -5 3 2 181.52 169.58 1.24 o -4 3 2 18.59 23.10 0.38 o -3 3 2 87.81 84.43 0.66 o -2 3 2 300.54 306.15 1.60 o -1 3 2 2158.98 2085.14 30.21 o 0 3 2 313.86 355.80 2.04 o 1 3 2 20.14 16.21 0.63 o 2 3 2 31.12 29.06 0.39 o 3 3 2 128.67 125.08 2.89 o 4 3 2 0.33 0.02 0.24 o 5 3 2 6.40 5.62 0.34 o 6 3 2 100.40 99.34 1.15 o 7 3 2 23.89 30.79 1.29 o 8 3 2 275.45 255.29 2.06 o 9 3 2 11.66 7.81 0.64 o 10 3 2 2.02 2.77 0.61 o 11 3 2 119.53 114.04 1.44 o 12 3 2 2.71 1.88 0.74 o -13 4 2 19.42 22.54 0.85 o -12 4 2 0.37 -0.09 0.52 o -11 4 2 469.75 456.04 3.56 o -10 4 2 1.77 1.98 0.56 o -9 4 2 57.90 55.00 0.78 o -8 4 2 82.09 75.92 0.94 o -7 4 2 384.77 382.87 2.73 o -6 4 2 473.36 481.47 3.30 o -5 4 2 306.49 290.10 2.03 o -4 4 2 387.34 445.38 2.89 o -3 4 2 850.52 899.79 5.22 o -2 4 2 422.56 445.02 2.88 o -1 4 2 88.83 73.75 0.60 o 0 4 2 160.08 149.00 1.02 o 1 4 2 6054.05 5698.02 36.98 o 2 4 2 1420.72 1530.84 9.98 o 3 4 2 6.39 11.26 0.49 o 4 4 2 26.92 27.06 0.59 o 5 4 2 52.96 51.71 0.69 o 6 4 2 9.37 10.20 0.44 o 7 4 2 29.85 25.69 0.62 o 8 4 2 182.22 147.63 1.73 o 9 4 2 1.51 0.24 0.46 o 10 4 2 23.39 19.08 0.75 o 11 4 2 10.31 14.42 0.79 o 12 4 2 2.70 2.96 0.93 o -12 5 2 124.44 135.51 1.88 o -11 5 2 158.02 155.02 1.95 o -10 5 2 1.19 1.27 0.51 o -9 5 2 1.51 2.02 0.49 o -8 5 2 5.54 4.94 0.46 o -7 5 2 0.04 0.28 0.37 o -6 5 2 3.05 2.45 0.37 o -5 5 2 76.72 78.44 0.83 o -4 5 2 4.85 5.05 0.30 o -3 5 2 19.37 19.08 0.39 o -2 5 2 775.61 843.83 4.88 o -1 5 2 7.09 8.49 0.30 o 0 5 2 69.42 80.53 0.69 o 1 5 2 650.31 666.29 4.06 o 2 5 2 33.34 37.63 0.48 o 3 5 2 3.68 4.97 0.37 o 4 5 2 33.65 34.72 0.54 o 5 5 2 161.82 160.98 1.50 o 6 5 2 42.66 42.77 0.78 o 7 5 2 362.60 342.99 2.95 o 8 5 2 256.43 235.36 2.01 o 9 5 2 0.22 0.44 0.51 o 10 5 2 17.38 15.36 0.81 o 11 5 2 53.46 49.05 0.99 o -11 6 2 347.53 339.54 2.92 o -10 6 2 0.02 0.41 0.55 o -9 6 2 0.62 0.43 0.49 o -8 6 2 62.01 62.37 0.88 o -7 6 2 109.54 103.32 1.10 o -6 6 2 27.09 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