#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:02:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/02/2240247.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_2240247 _cell_angle_alpha 90.000 _cell_angle_beta 91.754 _cell_angle_gamma 90.000 _cell_length_a 6.9590 _cell_length_b 4.0517 _cell_length_c 13.5858 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.7996 _cod_data_source_file hb7317Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks1411b in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.23 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -4 0 9.79 9.23 0.70 o 1 -4 0 28.90 33.71 1.22 o 2 -4 0 16.61 16.91 0.90 o 4 -4 0 0.06 0.13 0.17 o 5 -4 0 3.08 3.13 0.31 o 1 -3 0 6.26 6.40 0.73 o 2 -3 0 1.28 1.19 0.23 o 3 -3 0 9.79 11.31 0.76 o 4 -3 0 33.89 49.22 1.61 o 5 -3 0 40.40 48.40 1.72 o 6 -3 0 5.77 6.59 0.53 o 0 -2 0 417.88 379.94 4.47 o 1 -2 0 3.98 5.31 0.51 o 2 -2 0 42.72 50.52 1.69 o 3 -2 0 13.74 14.47 1.67 o 4 -2 0 15.80 20.39 2.39 o 5 -2 0 18.16 18.00 0.55 o 6 -2 0 66.38 66.68 1.51 o 7 -2 0 42.97 46.40 1.49 o 1 -1 0 56.32 66.81 1.76 o 2 -1 0 140.83 128.94 3.19 o 3 -1 0 435.49 465.87 7.77 o 4 -1 0 47.74 55.06 3.49 o 5 -1 0 6.04 6.07 0.49 o 6 -1 0 67.67 78.43 1.42 o 7 -1 0 37.91 43.28 1.44 o 8 -1 0 4.49 4.12 0.77 o 1 0 0 431.03 448.53 3.98 o 2 0 0 45.81 39.73 1.93 o 3 0 0 4.75 5.27 1.09 o 4 0 0 6.88 6.98 1.44 o 5 0 0 64.86 58.84 5.37 o 6 0 0 11.51 15.89 0.88 o 7 0 0 14.16 15.05 0.86 o 8 0 0 0.22 0.46 0.17 o 1 1 0 57.12 67.97 1.99 o 2 1 0 139.64 144.37 3.96 o 3 1 0 434.46 446.95 8.29 o 4 1 0 47.10 41.63 3.16 o 5 1 0 5.97 3.02 1.08 o 6 1 0 67.64 77.76 1.77 o 7 1 0 37.59 40.47 1.20 o 8 1 0 4.48 4.52 0.59 o 0 2 0 416.58 383.24 5.71 o 1 2 0 4.04 3.28 0.47 o 2 2 0 43.04 49.97 3.28 o 3 2 0 13.43 13.22 3.34 o 4 2 0 15.62 19.74 1.14 o 5 2 0 18.17 20.18 1.28 o 6 2 0 66.77 72.70 1.87 o 7 2 0 43.07 45.35 1.17 o 1 3 0 6.06 6.37 0.40 o 2 3 0 1.23 0.99 0.40 o 3 3 0 9.91 8.85 0.91 o 4 3 0 33.40 36.43 1.70 o 5 3 0 40.52 49.02 1.73 o 6 3 0 5.82 5.55 0.49 o 7 3 0 2.14 0.34 0.15 o 0 4 0 9.84 9.91 0.71 o 1 4 0 29.26 31.18 1.22 o 2 4 0 16.70 16.32 1.23 o 3 4 0 1.20 1.01 0.24 o 4 4 0 0.07 0.08 0.15 o 5 4 0 3.04 3.37 0.31 o -5 -4 1 2.81 3.36 0.31 o -4 -4 1 3.76 4.18 0.32 o -3 -4 1 1.08 0.97 0.27 o -2 -4 1 6.38 7.11 0.41 o -1 -4 1 21.75 20.98 0.98 o 0 -4 1 0.14 0.30 0.32 o 1 -4 1 15.65 15.68 1.08 o 2 -4 1 11.88 12.68 0.84 o 4 -4 1 18.93 23.12 1.12 o 5 -4 1 5.33 3.83 0.32 o -6 -3 1 5.87 6.43 0.50 o -5 -3 1 6.20 8.64 1.31 o -4 -3 1 39.60 50.04 1.41 o -3 -3 1 9.17 7.41 0.63 o -2 -3 1 4.04 4.51 1.18 o -1 -3 1 38.88 37.65 1.79 o 0 -3 1 26.09 24.58 0.72 o 1 -3 1 2.54 2.02 0.37 o 2 -3 1 19.47 21.63 0.80 o 3 -3 1 16.11 18.85 1.00 o 4 -3 1 23.64 36.21 1.41 o 5 -3 1 0.69 1.65 0.29 o 6 -3 1 1.19 1.18 0.28 o -7 -2 1 24.86 22.92 2.95 o -6 -2 1 3.73 4.84 0.40 o -5 -2 1 3.90 4.27 0.29 o -4 -2 1 55.46 63.32 2.14 o -3 -2 1 271.37 318.53 7.65 o -2 -2 1 100.87 119.85 7.20 o 0 -2 1 79.32 79.31 2.45 o 1 -2 1 20.26 23.89 1.47 o 2 -2 1 62.05 71.33 2.84 o 3 -2 1 47.23 48.41 2.77 o 4 -2 1 8.88 10.07 0.79 o 5 -2 1 17.89 17.55 0.53 o 6 -2 1 9.80 10.34 0.48 o 7 -2 1 76.34 78.50 1.91 o -8 -1 1 1.05 1.13 0.28 o -7 -1 1 42.40 45.15 1.51 o -6 -1 1 108.30 116.29 1.70 o -5 -1 1 1.42 1.60 0.34 o -4 -1 1 69.23 65.01 3.90 o -3 -1 1 49.89 58.12 3.02 o -2 -1 1 2.84 1.95 0.58 o -1 -1 1 151.52 144.50 2.45 o 0 -1 1 1093.00 1107.64 7.20 o 1 -1 1 3628.08 4186.89 15.43 o 2 -1 1 137.00 143.24 3.42 o 3 -1 1 69.10 82.51 3.17 o 5 -1 1 23.93 24.77 0.58 o 6 -1 1 43.81 43.62 1.05 o 7 -1 1 4.75 5.66 0.59 o 8 -1 1 4.45 4.12 0.52 o -8 0 1 2.52 1.58 0.31 o -7 0 1 26.30 27.73 1.15 o -6 0 1 52.14 50.84 1.55 o -5 0 1 94.99 83.23 3.02 o -4 0 1 8.19 7.87 1.50 o -3 0 1 39.50 42.06 2.63 o -2 0 1 972.21 1067.57 10.29 o -1 0 1 1223.65 1710.78 9.14 o 0 0 1 8.08 6.92 0.27 o 1 0 1 915.93 665.64 4.57 o 2 0 1 0.03 0.03 0.36 o 3 0 1 188.02 190.88 5.18 o 4 0 1 183.35 213.26 6.70 o 5 0 1 0.70 1.00 0.30 o 6 0 1 5.69 5.43 0.54 o 7 0 1 18.41 15.83 0.83 o 8 0 1 0.31 0.16 0.15 o -8 1 1 1.05 1.48 0.27 o -7 1 1 42.56 42.12 1.28 o -6 1 1 107.97 107.75 1.61 o -5 1 1 1.38 0.74 0.94 o -4 1 1 69.35 47.03 3.09 o -3 1 1 49.33 46.42 2.71 o -2 1 1 2.89 2.60 0.77 o -1 1 1 150.52 119.90 2.42 o 0 1 1 1097.15 1095.67 90.40 o 1 1 1 3625.92 4242.17 16.44 o 2 1 1 137.05 149.90 3.83 o 3 1 1 68.61 77.83 3.88 o 4 1 1 43.88 37.43 2.03 o 7 1 1 4.73 6.03 0.51 o 8 1 1 4.54 3.76 0.35 o -7 2 1 24.86 22.85 1.74 o -6 2 1 3.79 5.27 0.66 o -5 2 1 3.87 3.84 0.67 o -4 2 1 54.96 67.00 2.27 o -3 2 1 270.05 313.56 9.56 o -2 2 1 100.16 117.68 5.12 o -1 2 1 29.53 24.69 1.22 o 0 2 1 78.48 84.74 2.89 o 1 2 1 20.36 19.17 1.33 o 2 2 1 61.97 76.03 3.21 o 3 2 1 47.48 39.58 3.09 o 4 2 1 9.05 9.97 0.91 o 5 2 1 17.82 18.12 1.19 o 6 2 1 9.80 11.29 0.60 o 7 2 1 76.26 77.85 1.17 o -6 3 1 5.99 5.46 0.51 o -5 3 1 6.29 8.86 0.84 o -4 3 1 39.72 46.56 1.96 o -3 3 1 8.97 7.95 0.88 o -2 3 1 4.08 3.77 0.51 o -1 3 1 39.22 36.85 3.16 o 0 3 1 25.96 24.00 0.90 o 1 3 1 2.52 2.70 0.22 o 2 3 1 19.63 22.91 1.20 o 3 3 1 16.00 15.51 1.09 o 4 3 1 23.31 27.85 1.42 o 5 3 1 0.63 0.91 0.41 o 6 3 1 1.24 1.30 0.28 o -5 4 1 2.92 2.10 0.26 o -4 4 1 3.71 4.23 0.30 o -3 4 1 1.03 0.58 0.22 o -2 4 1 6.51 6.71 0.67 o -1 4 1 21.87 21.35 1.14 o 0 4 1 0.15 0.17 0.20 o 1 4 1 15.63 14.34 0.88 o 2 4 1 11.90 13.37 1.34 o 3 4 1 14.91 16.81 0.77 o 4 4 1 18.88 21.87 0.59 o 5 4 1 5.28 3.92 0.33 o -5 -4 2 13.39 12.34 0.50 o -3 -4 2 4.24 3.56 0.40 o -2 -4 2 1.25 1.15 0.32 o -1 -4 2 8.69 7.51 0.62 o 0 -4 2 8.45 8.56 0.70 o 1 -4 2 5.33 6.12 0.47 o 2 -4 2 53.95 67.42 1.88 o 4 -4 2 13.28 15.50 0.51 o 5 -4 2 12.68 11.37 0.60 o -6 -3 2 4.87 5.52 0.44 o -5 -3 2 10.35 10.75 0.56 o -4 -3 2 4.05 4.90 0.74 o -3 -3 2 6.64 5.41 0.57 o -2 -3 2 87.31 82.37 2.15 o -1 -3 2 40.25 40.72 1.35 o 0 -3 2 111.25 104.74 2.27 o 1 -3 2 31.82 32.57 1.28 o 2 -3 2 0.47 0.43 0.35 o 3 -3 2 0.47 0.94 0.38 o 5 -3 2 18.83 23.06 0.71 o 6 -3 2 4.85 5.66 0.46 o -7 -2 2 0.07 0.23 0.25 o -6 -2 2 3.24 3.06 0.34 o -5 -2 2 9.03 9.74 0.48 o -4 -2 2 47.49 52.28 1.04 o -3 -2 2 65.24 68.66 3.75 o -2 -2 2 167.24 171.07 5.01 o -1 -2 2 10.64 9.75 1.16 o 0 -2 2 43.70 48.28 2.23 o 1 -2 2 234.78 275.53 5.29 o 2 -2 2 25.89 34.44 2.10 o 3 -2 2 33.66 32.10 2.27 o 4 -2 2 8.22 9.41 1.06 o 5 -2 2 29.21 28.04 0.77 o 6 -2 2 38.83 36.47 1.26 o 7 -2 2 29.24 32.59 1.24 o -8 -1 2 1.34 1.48 0.28 o -7 -1 2 60.18 61.41 1.79 o -6 -1 2 104.59 108.95 1.66 o -5 -1 2 52.89 51.35 1.70 o -4 -1 2 0.55 0.88 0.67 o -3 -1 2 60.56 67.44 3.28 o -2 -1 2 204.40 234.17 4.99 o -1 -1 2 97.70 112.70 2.51 o 0 -1 2 2817.43 2853.36 11.35 o 2 -1 2 11.72 11.40 1.08 o 3 -1 2 229.94 244.99 5.50 o 4 -1 2 33.42 35.74 2.73 o 5 -1 2 9.55 8.97 0.41 o 6 -1 2 10.30 8.74 0.49 o 7 -1 2 7.35 5.92 0.79 o -8 0 2 0.01 -0.06 0.20 o -7 0 2 35.47 36.81 1.34 o -6 0 2 144.39 142.26 2.64 o -5 0 2 46.79 38.94 1.09 o -4 0 2 116.27 115.10 6.10 o -3 0 2 18.18 17.28 1.93 o -2 0 2 449.94 486.77 7.57 o -1 0 2 259.30 278.97 3.04 o 0 0 2 722.03 674.57 7.00 o 1 0 2 281.37 245.75 3.23 o 2 0 2 242.74 183.79 3.52 o 3 0 2 636.38 636.99 8.84 o 4 0 2 0.25 0.01 0.65 o 5 0 2 0.12 -0.05 0.46 o 6 0 2 0.49 0.19 0.23 o 7 0 2 3.44 4.34 0.45 o 8 0 2 3.14 3.05 0.44 o -8 1 2 1.35 1.59 0.23 o -7 1 2 60.09 61.26 1.56 o -6 1 2 105.03 105.58 2.11 o -4 1 2 0.54 1.10 0.80 o -3 1 2 59.63 56.81 3.06 o -2 1 2 204.84 242.41 5.35 o -1 1 2 96.69 114.44 3.35 o 1 1 2 1514.04 1525.21 6.50 o 2 1 2 11.90 11.48 0.69 o 3 1 2 230.68 245.25 6.39 o 4 1 2 33.69 29.75 1.79 o 5 1 2 9.68 6.72 1.04 o 7 1 2 7.46 5.09 0.40 o 8 1 2 9.58 7.25 0.37 o -7 2 2 0.05 0.02 0.14 o -6 2 2 3.23 3.21 0.57 o -5 2 2 9.04 11.43 1.06 o -3 2 2 65.29 71.50 4.70 o -2 2 2 166.05 163.23 5.48 o -1 2 2 10.56 8.02 1.07 o 0 2 2 43.84 52.35 2.43 o 1 2 2 236.36 249.95 4.62 o 2 2 2 25.79 39.25 2.23 o 3 2 2 33.46 25.42 2.46 o 4 2 2 8.13 8.84 0.59 o 5 2 2 29.23 29.44 1.58 o 7 2 2 29.05 30.99 1.29 o -6 3 2 4.81 4.96 0.50 o -5 3 2 10.48 12.76 0.98 o -4 3 2 4.08 5.50 0.81 o -3 3 2 6.46 6.30 0.81 o -2 3 2 87.15 83.68 2.28 o -1 3 2 40.52 41.37 1.00 o 0 3 2 111.56 103.54 3.16 o 1 3 2 31.79 32.23 1.17 o 2 3 2 0.54 0.15 0.29 o 3 3 2 0.47 0.01 0.26 o 4 3 2 3.53 2.96 0.35 o 5 3 2 18.68 22.76 1.07 o 6 3 2 4.90 5.69 0.41 o -5 4 2 13.56 12.13 0.51 o -4 4 2 3.79 3.43 0.27 o -3 4 2 4.22 3.45 0.32 o -2 4 2 1.18 0.54 0.21 o -1 4 2 8.86 7.10 0.60 o 0 4 2 8.59 7.41 0.70 o 1 4 2 5.34 6.26 1.12 o 2 4 2 53.51 68.47 1.80 o 3 4 2 24.81 35.05 2.57 o 4 4 2 13.10 14.69 0.77 o -1 5 2 2.01 0.60 0.13 o 0 5 2 2.00 0.69 0.14 o -3 -4 3 5.84 5.95 0.49 o -2 -4 3 0.57 0.45 0.28 o -1 -4 3 5.00 4.06 0.49 o 0 -4 3 5.77 5.82 0.61 o 1 -4 3 0.62 0.69 0.29 o 2 -4 3 83.82 113.20 2.42 o 3 -4 3 34.85 56.91 1.66 o 4 -4 3 3.90 3.70 0.32 o -6 -3 3 5.67 6.38 0.45 o -5 -3 3 0.72 0.56 0.31 o -4 -3 3 1.11 1.05 0.33 o -3 -3 3 3.28 2.12 0.42 o -2 -3 3 55.94 50.73 1.56 o -1 -3 3 89.40 88.59 1.42 o 0 -3 3 3.40 3.25 0.33 o 1 -3 3 4.80 4.31 0.54 o 2 -3 3 75.81 78.60 1.52 o 3 -3 3 82.00 100.91 2.33 o 5 -3 3 4.88 5.85 0.37 o 6 -3 3 2.55 2.66 0.33 o -7 -2 3 0.31 0.31 0.26 o -6 -2 3 13.73 14.61 0.61 o -5 -2 3 0.28 0.21 0.13 o -4 -2 3 25.69 26.30 1.20 o -3 -2 3 20.63 21.24 2.19 o -2 -2 3 13.94 12.08 1.46 o -1 -2 3 154.07 160.60 4.80 o 0 -2 3 201.69 206.65 5.01 o 1 -2 3 971.19 1082.04 8.25 o 2 -2 3 343.13 348.26 48.67 o 3 -2 3 9.70 10.23 1.35 o 4 -2 3 6.22 7.43 1.29 o 5 -2 3 3.76 3.50 0.40 o 6 -2 3 9.87 9.99 0.51 o 7 -2 3 1.59 1.43 0.35 o -8 -1 3 9.32 10.10 0.57 o -7 -1 3 8.06 10.35 0.80 o -6 -1 3 22.74 23.86 0.80 o -5 -1 3 40.32 37.38 1.79 o -4 -1 3 24.43 24.35 2.53 o -3 -1 3 429.48 459.62 8.70 o -2 -1 3 11.52 12.42 1.37 o -1 -1 3 118.02 109.96 3.37 o 0 -1 3 501.03 539.64 6.73 o 2 -1 3 8.44 8.03 1.02 o 3 -1 3 47.17 48.02 2.60 o 5 -1 3 14.43 14.67 0.52 o 6 -1 3 33.45 31.22 1.70 o 7 -1 3 21.40 20.91 1.27 o 8 -1 3 1.90 2.14 0.37 o -8 0 3 3.02 2.63 0.37 o -7 0 3 1.75 1.39 0.41 o -6 0 3 398.88 393.33 4.48 o -5 0 3 221.65 195.88 4.71 o -4 0 3 101.48 85.73 3.92 o -3 0 3 1.71 2.42 0.66 o -2 0 3 131.13 129.89 3.13 o -1 0 3 154.56 124.78 2.04 o 0 0 3 132.48 118.37 2.73 o 1 0 3 1217.60 924.92 11.92 o 2 0 3 5.83 4.28 0.66 o 3 0 3 167.82 167.30 4.50 o 4 0 3 343.02 426.29 9.76 o 5 0 3 0.68 0.51 0.38 o 6 0 3 8.63 7.70 0.57 o 7 0 3 23.84 24.37 1.35 o 8 0 3 0.22 0.27 0.25 o -8 1 3 9.22 10.64 0.56 o -7 1 3 8.11 9.43 0.68 o -6 1 3 22.96 23.17 1.01 o -5 1 3 40.46 30.65 3.02 o -4 1 3 24.15 20.35 2.27 o -3 1 3 428.00 444.76 8.74 o -2 1 3 11.32 14.07 1.48 o -1 1 3 118.05 117.72 3.42 o 1 1 3 346.83 324.02 2.53 o 2 1 3 8.38 9.23 0.90 o 3 1 3 47.81 45.35 3.11 o 4 1 3 82.75 71.31 2.71 o 6 1 3 33.92 34.92 1.64 o 7 1 3 21.48 21.43 1.10 o 8 1 3 1.92 1.62 0.28 o -7 2 3 0.31 0.37 0.16 o -6 2 3 13.66 15.79 1.09 o -5 2 3 0.27 0.35 0.50 o -4 2 3 25.66 24.83 3.18 o -3 2 3 20.45 24.73 2.88 o -2 2 3 13.63 11.53 1.62 o -1 2 3 154.41 129.85 4.05 o 0 2 3 202.32 209.88 5.11 o 1 2 3 971.45 1062.02 9.89 o 2 2 3 344.40 398.29 71.20 o 3 2 3 9.75 7.08 1.39 o 4 2 3 6.23 6.62 0.62 o 5 2 3 3.67 3.69 0.40 o 7 2 3 1.67 1.60 0.20 o -6 3 3 5.60 6.76 0.57 o -5 3 3 0.79 0.81 0.47 o -4 3 3 1.12 1.00 0.52 o -3 3 3 3.25 2.32 0.59 o -2 3 3 55.64 53.09 1.91 o -1 3 3 89.39 87.68 1.47 o 0 3 3 3.54 3.86 0.32 o 1 3 3 4.81 4.96 0.29 o 2 3 3 75.88 85.29 1.90 o 3 3 3 81.51 98.14 1.79 o 4 3 3 13.24 15.30 0.88 o 5 3 3 4.92 5.40 0.39 o 6 3 3 2.50 2.65 0.27 o -5 4 3 1.53 0.87 0.17 o -4 4 3 4.99 4.76 0.56 o -3 4 3 5.87 5.28 0.45 o -2 4 3 0.59 0.28 0.18 o -1 4 3 5.05 3.38 0.33 o 0 4 3 5.74 5.50 0.38 o 1 4 3 0.65 0.80 0.35 o 2 4 3 83.94 120.53 2.39 o 3 4 3 35.05 49.69 1.50 o 4 4 3 3.88 3.79 0.43 o -4 -4 4 16.10 12.68 0.54 o -3 -4 4 19.41 19.42 0.86 o -2 -4 4 14.33 12.27 0.73 o -1 -4 4 37.44 34.97 1.25 o 0 -4 4 9.16 9.92 0.75 o 1 -4 4 9.01 10.05 0.57 o 2 -4 4 18.33 20.25 1.02 o 3 -4 4 16.72 26.42 1.12 o 4 -4 4 6.31 7.90 0.47 o -6 -3 4 1.41 1.42 0.22 o -5 -3 4 2.93 2.94 0.76 o -4 -3 4 18.75 18.23 1.03 o -3 -3 4 0.80 0.85 0.34 o -2 -3 4 8.03 6.82 0.63 o -1 -3 4 5.54 4.87 0.39 o 0 -3 4 1.70 1.43 0.27 o 1 -3 4 123.81 118.28 1.78 o 2 -3 4 21.56 22.60 0.90 o 3 -3 4 179.41 226.63 3.44 o 5 -3 4 3.57 3.88 0.48 o 6 -3 4 0.28 0.25 0.17 o -7 -2 4 0.17 0.21 0.24 o -6 -2 4 15.68 16.03 0.63 o -5 -2 4 7.80 7.61 1.32 o -4 -2 4 25.06 20.55 1.09 o -3 -2 4 10.61 8.25 0.67 o -2 -2 4 8.38 7.06 1.25 o -1 -2 4 13.21 15.13 1.71 o 0 -2 4 330.72 341.83 7.00 o 1 -2 4 405.06 428.46 5.95 o 2 -2 4 144.50 165.38 4.90 o 3 -2 4 18.20 16.86 1.54 o 4 -2 4 27.59 28.70 1.74 o 5 -2 4 2.57 2.67 0.25 o 6 -2 4 1.89 1.45 0.25 o 7 -2 4 6.93 6.10 0.54 o -8 -1 4 0.17 0.20 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