#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:49:14 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181917 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241627.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2241627 _cell_angle_alpha 90.000 _cell_angle_beta 106.321 _cell_angle_gamma 90.000 _cell_length_a 5.0618 _cell_length_b 14.6282 _cell_length_c 6.1294 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file bg2582Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0.10 0.14 0.10 o 4 0 0 89.49 92.12 1.33 o 6 0 0 0.81 7.46 0.52 o 1 1 0 7.05 5.35 0.22 o 2 1 0 363.46 369.64 3.74 o 3 1 0 100.18 96.42 1.11 o 4 1 0 238.58 222.88 1.84 o 5 1 0 0.13 0.41 0.16 o 6 1 0 4.56 7.12 0.59 o 0 2 0 223.01 206.31 2.08 o 1 2 0 2023.00 1765.60 21.80 o 2 2 0 32.18 28.95 0.70 o 3 2 0 505.38 513.30 5.21 o 4 2 0 48.59 49.68 0.85 o 5 2 0 114.26 114.54 1.22 o 6 2 0 8.42 12.68 0.99 o 1 3 0 1733.35 1596.56 13.85 o 2 3 0 23.96 27.30 0.57 o 3 3 0 238.21 261.41 2.74 o 4 3 0 55.19 51.24 0.65 o 5 3 0 66.30 57.25 0.89 o 6 3 0 13.53 17.47 0.76 o 0 4 0 1738.34 1663.83 27.41 o 1 4 0 183.40 167.60 2.85 o 2 4 0 37.65 43.65 0.90 o 3 4 0 40.83 36.88 0.73 o 4 4 0 210.70 195.16 2.20 o 5 4 0 42.64 42.07 2.05 o 6 4 0 1.19 3.25 0.51 o 1 5 0 15.29 18.27 0.39 o 2 5 0 368.12 364.98 6.56 o 3 5 0 17.54 13.18 0.38 o 4 5 0 79.07 70.42 1.58 o 5 5 0 14.83 16.54 1.61 o 6 5 0 2.70 2.66 0.44 o 0 6 0 697.41 659.48 6.63 o 1 6 0 13.62 11.48 0.20 o 2 6 0 210.78 220.80 2.35 o 3 6 0 19.34 25.05 0.61 o 4 6 0 36.35 33.42 0.69 o 5 6 0 192.86 178.41 2.64 o 1 7 0 12.22 9.75 0.38 o 2 7 0 1.74 2.68 0.15 o 3 7 0 24.04 27.16 0.76 o 4 7 0 6.38 7.81 0.59 o 5 7 0 14.43 19.39 0.72 o 0 8 0 38.67 37.63 0.57 o 1 8 0 3.56 2.68 0.14 o 2 8 0 142.21 137.11 1.41 o 3 8 0 46.00 47.54 1.18 o 4 8 0 196.02 185.99 2.24 o 5 8 0 6.33 4.47 0.45 o 1 9 0 41.75 43.65 0.55 o 2 9 0 183.20 185.87 1.59 o 3 9 0 4.39 14.33 0.50 o 4 9 0 3.61 4.46 0.45 o 5 9 0 0.06 0.18 0.52 o 0 10 0 6.45 9.72 0.34 o 1 10 0 0.03 -0.13 0.14 o 2 10 0 0.16 -0.10 0.14 o 3 10 0 42.61 50.20 0.76 o 4 10 0 6.92 6.03 0.46 o 5 10 0 22.58 21.83 1.00 o 1 11 0 53.91 49.70 0.71 o 2 11 0 3.92 4.11 0.22 o 3 11 0 39.91 44.75 1.05 o 4 11 0 4.25 3.23 0.99 o 5 11 0 34.58 33.91 1.17 o 0 12 0 194.35 200.79 2.27 o 1 12 0 24.83 23.15 0.43 o 2 12 0 0.90 1.21 0.32 o 3 12 0 1.14 1.61 0.27 o 4 12 0 7.55 7.66 1.30 o 1 13 0 0.03 -0.27 0.18 o 2 13 0 117.60 112.20 1.26 o 3 13 0 4.77 5.36 0.39 o 4 13 0 33.63 31.03 1.58 o 0 14 0 174.95 193.41 2.27 o 1 14 0 17.90 17.42 0.47 o 2 14 0 5.83 6.96 0.64 o 3 14 0 21.72 22.65 0.54 o 4 14 0 49.86 51.09 1.98 o 1 15 0 1.29 1.31 0.28 o 2 15 0 1.84 1.09 0.31 o 3 15 0 105.37 108.37 1.28 o 0 16 0 41.57 49.81 1.27 o 1 16 0 76.20 76.23 1.28 o 2 16 0 1.71 1.38 0.35 o 3 16 0 37.77 47.74 1.40 o 1 17 0 34.17 31.04 0.86 o 2 17 0 87.10 87.70 1.25 o 0 18 0 0.99 2.03 0.80 o 1 18 0 1.68 2.26 0.46 o 2 18 0 75.68 76.58 1.39 o -5 0 1 195.30 178.46 2.37 o -3 0 1 424.38 403.70 4.09 o -1 0 1 2451.50 2139.06 26.18 o 1 0 1 271.60 298.21 5.24 o 3 0 1 57.70 70.02 1.56 o 5 0 1 0.80 1.13 0.35 o -6 1 1 0.07 0.77 0.68 o -5 1 1 60.98 64.62 0.88 o -4 1 1 191.40 177.18 1.65 o -3 1 1 10.42 9.44 0.29 o -2 1 1 0.60 0.61 0.07 o -1 1 1 960.86 858.69 7.54 o 0 1 1 675.50 666.40 6.77 o 1 1 1 10.65 9.71 0.21 o 2 1 1 232.83 253.02 2.64 o 3 1 1 151.56 186.10 2.04 o 4 1 1 147.49 138.45 1.60 o 5 1 1 125.17 119.51 1.48 o 6 1 1 2.43 5.72 0.45 o -6 2 1 2.75 2.61 0.68 o -5 2 1 49.51 48.19 0.78 o -4 2 1 144.37 134.92 1.54 o -3 2 1 66.93 73.09 0.88 o -2 2 1 221.63 228.86 3.23 o -1 2 1 1343.40 1155.34 13.65 o 0 2 1 94.24 91.56 0.85 o 1 2 1 129.15 125.23 1.33 o 2 2 1 510.37 543.60 4.76 o 3 2 1 280.49 268.03 2.45 o 4 2 1 110.81 102.66 1.10 o 5 2 1 2.48 5.04 0.50 o -6 3 1 2.03 2.26 0.40 o -5 3 1 139.18 140.03 1.66 o -4 3 1 75.13 72.91 1.04 o -3 3 1 33.40 34.43 0.53 o -2 3 1 456.05 407.06 5.41 o -1 3 1 39.30 37.89 0.36 o 0 3 1 5021.47 4652.73 40.14 o 1 3 1 149.65 146.83 1.35 o 2 3 1 40.87 47.44 0.62 o 3 3 1 86.96 101.59 1.04 o 4 3 1 45.41 43.82 0.60 o 5 3 1 46.64 40.71 1.00 o -6 4 1 22.35 27.51 0.92 o -5 4 1 10.42 11.81 0.47 o -4 4 1 118.76 114.95 1.70 o -3 4 1 1.99 3.41 0.23 o -2 4 1 308.31 292.69 3.05 o -1 4 1 41.77 32.95 0.31 o 0 4 1 3768.15 3518.38 30.48 o 1 4 1 0.11 0.07 0.08 o 2 4 1 5.12 5.63 0.23 o 3 4 1 16.72 16.91 0.33 o 4 4 1 186.51 181.22 1.76 o 5 4 1 0.43 0.68 0.34 o -6 5 1 27.63 32.25 0.98 o -5 5 1 31.25 31.26 1.23 o -4 5 1 154.95 144.70 1.70 o -3 5 1 122.18 122.45 1.43 o -2 5 1 55.64 53.52 0.97 o -1 5 1 184.39 170.63 1.77 o 0 5 1 1529.04 1495.27 11.69 o 1 5 1 59.52 48.10 0.59 o 2 5 1 2.01 0.36 0.11 o 3 5 1 19.30 21.85 0.36 o 4 5 1 23.08 28.21 0.83 o 5 5 1 35.03 38.07 0.75 o -6 6 1 0.46 2.92 0.45 o -5 6 1 3.18 1.95 0.66 o -4 6 1 3.00 2.08 0.27 o -3 6 1 550.33 575.29 5.93 o -2 6 1 198.41 206.11 2.24 o -1 6 1 20.94 23.72 0.28 o 0 6 1 22.59 26.95 0.33 o 1 6 1 511.57 486.22 4.28 o 2 6 1 226.97 229.97 2.12 o 3 6 1 8.80 11.40 0.34 o 4 6 1 95.44 84.78 1.35 o 5 6 1 2.31 2.96 0.39 o -6 7 1 27.87 35.83 1.10 o -5 7 1 128.48 120.29 1.95 o -4 7 1 29.56 28.00 0.65 o -3 7 1 1.33 1.21 0.20 o -2 7 1 0.81 1.13 0.13 o -1 7 1 40.99 41.78 0.45 o 0 7 1 418.03 412.62 3.28 o 1 7 1 850.16 794.54 6.20 o 2 7 1 0.30 0.67 0.14 o 3 7 1 0.45 0.96 0.17 o 4 7 1 53.13 56.99 1.07 o 5 7 1 8.79 8.83 0.71 o -5 8 1 14.29 14.78 0.68 o -4 8 1 5.01 4.26 0.41 o -3 8 1 6.54 7.84 0.38 o -2 8 1 167.62 167.62 1.59 o -1 8 1 2.97 2.88 0.16 o 0 8 1 2.10 1.90 0.14 o 1 8 1 8.29 10.06 0.38 o 2 8 1 26.94 25.63 0.37 o 3 8 1 82.89 80.57 1.44 o 4 8 1 27.36 25.49 0.73 o 5 8 1 21.01 18.93 1.09 o -5 9 1 25.32 24.52 0.93 o -4 9 1 144.08 130.05 2.05 o -3 9 1 1.17 0.99 0.28 o -2 9 1 3.25 4.11 0.20 o -1 9 1 4.24 4.16 0.17 o 0 9 1 188.30 210.69 2.00 o 1 9 1 8.58 9.78 0.25 o 2 9 1 41.52 45.09 0.53 o 3 9 1 13.18 13.79 0.50 o 4 9 1 12.02 10.98 0.62 o 5 9 1 48.12 47.33 1.28 o -5 10 1 0.51 0.00 0.48 o -4 10 1 65.81 60.50 2.03 o -3 10 1 0.87 1.13 0.38 o -2 10 1 203.44 196.86 1.70 o -1 10 1 10.13 8.75 0.24 o 0 10 1 284.90 305.88 2.85 o 1 10 1 14.19 14.55 0.47 o 2 10 1 39.40 37.17 1.08 o 3 10 1 122.42 118.23 1.42 o 4 10 1 33.66 35.05 0.75 o 5 10 1 50.98 54.59 1.42 o -5 11 1 15.76 13.73 1.32 o -4 11 1 148.65 143.81 2.79 o -3 11 1 16.93 16.59 0.68 o -2 11 1 19.89 21.08 0.39 o -1 11 1 49.01 48.32 0.54 o 0 11 1 12.18 12.43 0.33 o 1 11 1 14.31 14.97 0.65 o 2 11 1 43.97 40.61 0.80 o 3 11 1 44.61 47.99 0.81 o 4 11 1 7.74 6.64 0.49 o -5 12 1 5.52 5.97 0.68 o -4 12 1 1.21 1.65 0.50 o -3 12 1 0.24 -0.34 0.68 o -2 12 1 10.44 9.99 0.40 o -1 12 1 53.35 51.14 0.57 o 0 12 1 13.57 15.87 0.40 o 1 12 1 24.50 24.04 0.51 o 2 12 1 122.85 126.79 1.37 o 3 12 1 178.08 178.71 2.40 o 4 12 1 30.18 25.83 1.25 o -4 13 1 11.38 10.02 0.72 o -3 13 1 4.26 4.17 0.87 o -2 13 1 0.03 -0.17 0.25 o -1 13 1 110.44 111.15 1.23 o 0 13 1 16.22 17.12 0.44 o 1 13 1 7.25 6.77 0.31 o 2 13 1 20.77 20.05 0.60 o 3 13 1 27.28 39.57 1.13 o 4 13 1 18.79 18.83 1.05 o -4 14 1 9.90 9.96 0.73 o -3 14 1 2.99 2.70 0.38 o -2 14 1 7.16 7.06 0.39 o -1 14 1 23.06 19.98 0.49 o 0 14 1 0.02 -0.32 0.21 o 1 14 1 6.59 6.21 0.32 o 2 14 1 194.01 195.92 2.03 o 3 14 1 40.04 39.24 0.74 o -4 15 1 3.45 2.51 0.68 o -3 15 1 0.27 0.28 0.38 o -2 15 1 38.71 39.76 0.74 o -1 15 1 10.39 9.30 0.44 o 0 15 1 54.16 57.76 0.80 o 1 15 1 0.00 -0.06 0.27 o 2 15 1 62.26 62.54 0.95 o 3 15 1 0.03 0.03 0.34 o -3 16 1 20.61 20.35 1.42 o -2 16 1 107.30 104.63 1.47 o -1 16 1 16.70 15.23 0.81 o 0 16 1 0.70 2.06 0.35 o 1 16 1 1.37 1.58 0.47 o 2 16 1 0.04 0.05 0.34 o 3 16 1 1.19 2.15 0.65 o -2 17 1 15.71 14.73 0.99 o -1 17 1 2.79 3.22 0.45 o 0 17 1 31.82 30.92 1.37 o 1 17 1 13.15 13.88 0.68 o 2 17 1 3.51 2.58 0.47 o -2 18 1 82.48 84.25 3.00 o -1 18 1 0.26 -0.45 0.68 o 0 18 1 72.10 78.65 2.24 o 1 18 1 35.85 38.30 1.02 o -6 0 2 63.04 70.21 1.56 o -4 0 2 249.57 242.03 4.39 o -2 0 2 1408.38 1290.23 23.16 o 0 0 2 129.23 137.38 1.80 o 2 0 2 42.72 43.76 0.78 o 4 0 2 236.65 229.44 3.14 o -6 1 2 2.01 2.79 0.47 o -5 1 2 53.47 55.48 0.94 o -4 1 2 37.19 35.48 0.52 o -3 1 2 41.18 46.04 0.65 o -2 1 2 54.51 64.04 1.12 o -1 1 2 195.15 167.63 1.66 o 0 1 2 223.58 241.89 2.51 o 1 1 2 12.90 14.83 0.47 o 2 1 2 239.31 270.93 2.86 o 3 1 2 3.22 3.51 0.25 o 4 1 2 3.86 4.31 0.34 o 5 1 2 0.55 0.14 0.33 o -6 2 2 17.35 16.57 0.66 o -5 2 2 240.45 248.97 3.31 o -4 2 2 5.87 5.38 0.38 o -3 2 2 183.07 228.96 1.85 o -2 2 2 85.43 87.76 0.76 o -1 2 2 46.71 51.76 0.70 o 0 2 2 158.72 167.90 1.80 o 1 2 2 0.24 0.36 0.11 o 2 2 2 25.13 24.22 0.45 o 3 2 2 0.08 0.92 0.19 o 4 2 2 26.49 29.13 0.62 o 5 2 2 43.06 42.02 0.86 o -6 3 2 2.32 2.50 0.42 o -5 3 2 4.90 4.72 0.42 o -4 3 2 0.90 0.28 0.24 o -3 3 2 214.71 245.38 3.33 o -2 3 2 63.00 64.22 0.68 o -1 3 2 2.16 1.09 0.09 o 0 3 2 38.62 38.56 0.45 o 1 3 2 36.63 33.12 0.44 o 2 3 2 220.93 244.38 2.62 o 3 3 2 8.98 9.44 0.33 o 4 3 2 69.86 59.10 0.91 o 5 3 2 28.27 28.96 0.97 o -6 4 2 2.96 3.78 0.47 o -5 4 2 112.02 105.57 1.65 o -4 4 2 210.81 198.31 2.79 o -3 4 2 37.43 28.63 0.94 o -2 4 2 117.19 119.62 1.16 o -1 4 2 334.38 321.42 4.04 o 0 4 2 1026.03 1060.93 9.25 o 1 4 2 240.62 256.63 2.70 o 2 4 2 93.29 98.08 4.10 o 3 4 2 0.01 0.91 0.17 o 4 4 2 18.64 19.99 0.59 o 5 4 2 3.91 4.55 0.61 o -6 5 2 0.67 -0.47 0.42 o -5 5 2 6.19 5.10 0.42 o -4 5 2 39.58 34.14 0.65 o -3 5 2 0.70 1.37 0.24 o -2 5 2 306.82 315.23 2.84 o -1 5 2 580.52 544.23 4.27 o 0 5 2 47.47 68.78 0.73 o 1 5 2 1.28 1.09 0.13 o 2 5 2 103.24 109.60 1.32 o 3 5 2 74.87 85.52 0.97 o 4 5 2 34.05 32.37 0.66 o 5 5 2 28.31 25.65 0.94 o -6 6 2 0.55 0.19 0.47 o -5 6 2 44.50 44.99 1.05 o -4 6 2 34.97 37.62 0.69 o -3 6 2 0.46 1.46 0.24 o -2 6 2 1.98 0.91 0.12 o -1 6 2 325.29 297.62 3.10 o 0 6 2 61.51 74.76 0.80 o 1 6 2 124.80 132.22 1.50 o 2 6 2 28.81 26.93 0.44 o 3 6 2 428.69 433.82 4.57 o 4 6 2 90.35 88.29 1.36 o 5 6 2 30.70 26.91 1.35 o -6 7 2 0.04 -0.09 0.47 o -5 7 2 0.82 0.39 0.31 o -4 7 2 396.80 372.13 4.00 o -3 7 2 13.46 16.34 0.57 o -2 7 2 55.80 49.44 1.40 o -1 7 2 2.65 3.88 0.26 o 0 7 2 939.04 954.22 8.31 o 1 7 2 1.30 0.78 0.14 o 2 7 2 30.02 25.64 0.50 o 3 7 2 48.76 45.53 0.91 o 4 7 2 0.05 0.20 0.23 o 5 7 2 12.53 15.83 0.87 o -5 8 2 6.31 6.18 0.80 o -4 8 2 29.19 26.39 0.83 o -3 8 2 36.73 37.44 0.85 o -2 8 2 12.85 13.87 0.28 o -1 8 2 150.22 150.31 1.47 o 0 8 2 1530.55 1530.61 11.85 o 1 8 2 23.42 24.88 0.43 o 2 8 2 32.50 35.54 0.55 o 3 8 2 186.91 180.81 2.54 o 4 8 2 33.48 32.03 0.95 o 5 8 2 3.94 5.43 0.99 o -5 9 2 14.17 14.16 0.71 o -4 9 2 15.97 13.37 0.68 o -3 9 2 53.53 58.59 1.13 o -2 9 2 106.12 106.50 1.09 o -1 9 2 250.89 252.62 2.12 o 0 9 2 140.10 146.23 1.51 o 1 9 2 27.17 26.22 0.54 o 2 9 2 236.40 220.24 2.43 o 3 9 2 64.74 72.72 1.26 o 4 9 2 49.29 47.12 1.10 o -5 10 2 173.44 167.14 3.73 o -4 10 2 0.29 0.12 0.35 o -3 10 2 153.70 149.30 2.31 o -2 10 2 15.26 15.88 0.37 o -1 10 2 24.80 24.35 0.41 o 0 10 2 0.30 -0.06 0.15 o 1 10 2 300.39 296.24 2.80 o 2 10 2 118.30 114.09 1.25 o 3 10 2 20.43 19.42 0.62 o 4 10 2 35.51 38.39 1.30 o -5 11 2 0.95 0.66 0.66 o -4 11 2 1.16 0.66 0.57 o -3 11 2 31.67 35.03 1.32 o -2 11 2 57.12 55.15 0.69 o -1 11 2 0.15 0.11 0.17 o 0 11 2 0.87 1.65 0.19 o 1 11 2 121.31 120.53 1.17 o 2 11 2 131.46 124.87 1.58 o 3 11 2 37.98 36.54 0.64 o 4 11 2 25.62 24.74 0.96 o -5 12 2 0.07 -0.09 0.76 o -4 12 2 30.78 29.18 1.42 o -3 12 2 15.05 14.26 0.80 o -2 12 2 46.47 43.77 0.69 o -1 12 2 3.42 3.16 0.26 o 0 12 2 184.55 197.23 2.77 o 1 12 2 46.91 48.07 0.67 o 2 12 2 20.19 18.99 0.51 o 3 12 2 8.63 9.26 1.49 o 4 12 2 8.41 8.64 1.04 o -4 13 2 94.20 94.20 2.60 o -3 13 2 3.21 3.47 0.36 o -2 13 2 333.80 333.54 3.41 o -1 13 2 17.20 17.16 0.50 o 0 13 2 1.96 1.55 0.27 o 1 13 2 8.66 9.81 0.46 o 2 13 2 1.35 1.02 0.57 o 3 13 2 4.23 3.89 0.42 o -4 14 2 2.21 1.98 0.76 o -3 14 2 17.41 17.25 0.71 o -2 14 2 8.06 7.48 0.35 o -1 14 2 6.98 8.27 0.38 o 0 14 2 84.12 89.12 1.76 o 1 14 2 33.59 35.49 0.74 o 2 14 2 11.89 9.92 0.61 o 3 14 2 1.25 1.15 0.37 o -4 15 2 24.88 23.18 1.65 o -3 15 2 37.11 44.68 1.04 o -2 15 2 26.40 26.08 0.73 o -1 15 2 0.14 -0.04 0.28 o 0 15 2 11.17 10.38 0.46 o 1 15 2 40.81 39.32 0.80 o 2 15 2 7.95 7.34 0.45 o 3 15 2 25.15 23.55 1.24 o -3 16 2 122.81 127.48 3.31 o -2 16 2 1.49 1.54 0.43 o -1 16 2 0.57 0.04 0.32 o 0 16 2 0.20 -0.53 0.35 o 1 16 2 29.97 29.21 0.89 o 2 16 2 1.31 1.15 0.46 o -2 17 2 27.31 28.38 1.32 o -1 17 2 25.92 27.23 0.78 o 0 17 2 28.31 30.32 1.03 o 1 17 2 0.26 -0.22 0.43 o -1 18 2 6.23 6.37 1.07 o 0 18 2 53.20 55.79 1.39 o -5 0 3 76.60 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