#------------------------------------------------------------------------------ #$Date: 2018-10-25 05:40:06 +0300 (Thu, 25 Oct 2018) $ #$Revision: 211615 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/12/2021286.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_2021286 _cell_angle_alpha 90.000 _cell_angle_beta 113.071 _cell_angle_gamma 90.000 _cell_length_a 7.6216 _cell_length_b 10.4582 _cell_length_c 8.4325 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7094 _cod_data_source_file yf31497sup8.hkl _cod_data_source_block 7 _shelx_title ' ap92_no3 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.30 _shelx_f_squared_multiplier 1.000 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 -14 0 64.18 62.50 0.99 o 1 -14 0 22.02 22.11 0.56 o 2 -14 0 18.55 17.77 0.40 o 3 -14 0 15.23 14.47 0.42 o 1 -13 0 15.37 15.25 0.31 o 2 -13 0 64.58 67.88 0.71 o 3 -13 0 22.28 23.57 0.48 o 4 -13 0 22.10 22.85 0.52 o 0 -12 0 22.98 25.85 0.48 o 1 -12 0 0.70 0.70 0.13 o 2 -12 0 197.99 201.81 1.20 o 3 -12 0 20.31 20.49 0.43 o 4 -12 0 35.51 35.56 0.56 o 5 -12 0 25.15 27.34 0.66 o 1 -11 0 6.61 7.91 0.22 o 2 -11 0 202.21 203.41 1.07 o 3 -11 0 9.22 9.32 0.29 o 4 -11 0 18.25 18.05 0.39 o 5 -11 0 0.02 0.16 0.16 o 6 -11 0 38.94 39.31 0.66 o 0 -10 0 255.97 275.89 2.35 o 1 -10 0 14.45 15.46 0.42 o 2 -10 0 5.88 5.46 0.25 o 3 -10 0 30.52 28.22 0.43 o 4 -10 0 11.11 12.04 0.28 o 5 -10 0 26.18 28.03 0.41 o 6 -10 0 31.58 31.46 0.41 o 7 -10 0 54.34 56.79 0.60 o 1 -9 0 15.69 15.87 0.31 o 2 -9 0 3.91 4.44 0.22 o 3 -9 0 29.47 32.33 0.38 o 4 -9 0 194.34 183.68 1.47 o 5 -9 0 115.08 111.28 0.74 o 6 -9 0 30.51 31.05 0.39 o 7 -9 0 1.08 1.46 0.17 o 0 -8 0 88.04 90.11 1.02 o 1 -8 0 3.04 2.86 0.23 o 2 -8 0 16.98 19.16 0.42 o 3 -8 0 65.38 58.31 0.88 o 4 -8 0 23.70 22.22 0.33 o 5 -8 0 1.25 2.57 0.16 o 6 -8 0 9.62 8.65 0.23 o 7 -8 0 10.15 11.62 0.33 o 8 -8 0 4.73 4.58 0.22 o 1 -7 0 161.20 170.59 1.88 o 2 -7 0 7.34 7.60 0.29 o 3 -7 0 68.31 72.29 1.09 o 4 -7 0 324.27 312.53 3.05 o 5 -7 0 64.43 58.04 0.52 o 6 -7 0 115.62 110.73 0.68 o 7 -7 0 43.15 42.26 0.46 o 8 -7 0 46.50 44.28 0.78 o 0 -6 0 282.95 314.36 4.75 o 1 -6 0 137.78 164.20 2.09 o 2 -6 0 102.09 95.78 1.75 o 3 -6 0 299.18 301.98 3.46 o 4 -6 0 31.10 33.28 0.58 o 5 -6 0 140.19 127.92 1.19 o 6 -6 0 164.57 156.45 0.89 o 7 -6 0 102.11 98.54 0.68 o 8 -6 0 24.98 23.48 0.50 o 9 -6 0 7.45 6.99 0.41 o 1 -5 0 271.84 311.61 2.62 o 2 -5 0 101.47 118.14 1.81 o 3 -5 0 217.62 226.72 2.69 o 4 -5 0 129.33 134.08 1.79 o 5 -5 0 16.15 20.70 0.42 o 6 -5 0 58.85 49.16 0.45 o 7 -5 0 1.13 1.51 0.18 o 8 -5 0 44.94 45.15 0.73 o 9 -5 0 43.53 42.14 0.93 o 0 -4 0 629.12 772.46 38.67 o 1 -4 0 294.22 296.31 3.91 o 2 -4 0 165.31 182.48 2.38 o 3 -4 0 647.80 691.59 3.90 o 4 -4 0 1.19 0.79 0.21 o 5 -4 0 2.19 2.31 0.19 o 6 -4 0 117.41 120.16 1.32 o 7 -4 0 17.38 13.06 0.31 o 8 -4 0 3.75 4.37 0.26 o 9 -4 0 8.23 7.98 0.41 o 1 -3 0 1660.80 1693.35 8.00 o 2 -3 0 883.76 925.32 4.12 o 3 -3 0 802.87 854.24 5.18 o 4 -3 0 78.00 76.09 1.37 o 5 -3 0 92.38 102.14 1.36 o 6 -3 0 8.87 7.03 0.47 o 7 -3 0 4.50 4.76 0.27 o 8 -3 0 8.36 8.06 0.42 o 9 -3 0 31.52 30.68 0.58 o 0 -2 0 5369.01 5063.59 74.15 o 1 -2 0 189.79 184.48 1.13 o 2 -2 0 3351.95 3266.76 11.15 o 3 -2 0 117.40 117.09 1.46 o 4 -2 0 14.35 12.39 0.54 o 5 -2 0 134.81 134.23 1.92 o 6 -2 0 96.19 84.04 2.27 o 7 -2 0 2.56 2.47 0.28 o 8 -2 0 1.49 1.56 0.23 o 9 -2 0 47.58 46.29 0.78 o 1 -1 0 582.97 552.48 3.84 o 2 -1 0 2759.88 2876.18 16.79 o 3 -1 0 235.66 229.09 2.25 o 4 -1 0 168.82 167.18 2.31 o 5 -1 0 23.00 25.00 0.85 o 6 -1 0 153.09 143.84 1.57 o 7 -1 0 75.18 70.48 1.13 o 8 -1 0 3.74 3.77 0.27 o 9 -1 0 66.78 65.92 0.92 o 2 0 0 1474.63 1378.88 6.06 o 3 0 0 218.61 244.24 1.81 o 4 0 0 8.58 8.06 0.34 o 5 0 0 9.66 11.94 0.44 o 6 0 0 92.83 95.95 1.25 o 7 0 0 66.42 60.77 1.25 o 8 0 0 114.43 112.40 0.88 o 9 0 0 62.97 65.12 0.78 o 1 1 0 583.08 552.53 2.18 o 2 1 0 2760.19 2856.36 13.35 o 3 1 0 235.83 229.24 1.73 o 4 1 0 168.40 164.92 1.63 o 5 1 0 22.83 24.78 0.69 o 6 1 0 153.35 139.71 1.84 o 7 1 0 75.14 70.64 0.78 o 8 1 0 3.70 3.79 0.21 o 9 1 0 66.71 65.98 0.71 o 0 2 0 5372.35 5177.83 22.11 o 1 2 0 189.30 181.10 1.12 o 2 2 0 3350.91 3274.34 15.44 o 3 2 0 117.85 117.41 1.25 o 4 2 0 14.40 12.98 0.48 o 5 2 0 134.68 134.98 1.26 o 6 2 0 96.26 87.72 1.09 o 7 2 0 2.55 2.63 0.16 o 8 2 0 1.52 1.77 0.18 o 9 2 0 47.60 46.23 0.66 o 1 3 0 1661.17 1688.73 8.43 o 2 3 0 884.51 927.90 3.93 o 3 3 0 802.50 858.28 3.36 o 4 3 0 78.23 78.00 1.17 o 5 3 0 92.29 101.97 1.21 o 6 3 0 8.81 6.95 0.29 o 7 3 0 4.52 4.65 0.20 o 8 3 0 8.36 7.95 0.27 o 9 3 0 31.58 31.67 0.51 o 0 4 0 629.84 731.56 4.77 o 1 4 0 294.28 301.08 2.01 o 2 4 0 165.49 185.35 1.68 o 3 4 0 647.73 693.26 3.61 o 4 4 0 1.18 0.65 0.18 o 5 4 0 2.19 2.19 0.24 o 6 4 0 117.21 117.95 0.97 o 7 4 0 17.46 12.99 0.30 o 8 4 0 3.73 4.61 0.23 o 9 4 0 8.23 8.35 0.31 o 1 5 0 271.24 309.47 2.06 o 2 5 0 101.20 118.93 1.48 o 3 5 0 217.59 225.27 2.08 o 4 5 0 129.21 131.82 1.05 o 5 5 0 16.19 20.92 0.51 o 6 5 0 58.86 48.82 0.57 o 7 5 0 1.16 1.50 0.14 o 8 5 0 44.76 47.15 0.59 o 9 5 0 43.59 43.33 0.74 o 0 6 0 283.27 309.67 3.50 o 1 6 0 137.71 161.64 1.59 o 2 6 0 102.10 99.27 1.24 o 3 6 0 299.71 303.69 2.00 o 4 6 0 31.09 33.63 0.64 o 5 6 0 140.34 127.19 1.35 o 6 6 0 164.69 156.06 1.24 o 7 6 0 101.99 97.89 0.88 o 8 6 0 24.98 23.67 0.41 o 9 6 0 7.40 7.13 0.41 o 1 7 0 161.20 169.68 1.78 o 2 7 0 7.30 7.79 0.31 o 3 7 0 68.40 73.50 0.83 o 4 7 0 324.22 310.18 2.42 o 5 7 0 64.35 57.96 0.98 o 6 7 0 115.85 110.65 0.77 o 7 7 0 43.10 41.69 0.55 o 8 7 0 46.51 45.46 0.67 o 0 8 0 88.18 92.83 1.19 o 1 8 0 3.00 2.64 0.23 o 2 8 0 16.99 19.79 0.36 o 3 8 0 65.21 56.26 0.86 o 4 8 0 23.68 22.16 0.39 o 5 8 0 1.25 2.51 0.17 o 6 8 0 9.64 8.59 0.26 o 7 8 0 10.14 11.47 0.34 o 8 8 0 4.71 4.57 0.28 o 1 9 0 15.70 16.36 0.32 o 2 9 0 3.90 4.05 0.20 o 3 9 0 29.47 31.76 0.50 o 4 9 0 194.72 182.22 1.09 o 5 9 0 115.25 110.45 1.08 o 6 9 0 30.65 30.79 0.46 o 7 9 0 1.08 1.31 0.22 o 0 10 0 255.78 278.39 2.17 o 1 10 0 14.43 15.34 0.48 o 2 10 0 5.85 5.95 0.23 o 3 10 0 30.57 28.83 0.49 o 4 10 0 11.15 11.89 0.37 o 5 10 0 26.19 27.55 0.45 o 6 10 0 31.64 30.07 0.52 o 7 10 0 54.44 57.12 0.73 o 1 11 0 6.60 7.97 0.23 o 2 11 0 202.09 204.93 1.17 o 3 11 0 9.19 9.56 0.27 o 4 11 0 18.18 18.29 0.36 o 5 11 0 0.02 0.14 0.19 o 6 11 0 38.88 39.39 0.67 o 0 12 0 23.03 25.74 0.52 o 1 12 0 0.71 0.94 0.14 o 2 12 0 197.71 199.43 1.34 o 3 12 0 20.34 21.17 0.42 o 4 12 0 35.54 36.37 0.56 o 5 12 0 25.16 27.54 0.45 o 1 13 0 15.39 15.25 0.37 o 2 13 0 64.71 67.37 0.92 o 3 13 0 22.33 23.33 0.59 o 4 13 0 22.02 22.67 0.45 o 0 14 0 63.91 61.33 1.20 o 1 14 0 22.02 22.14 0.50 o 2 14 0 18.58 18.41 0.48 o 3 14 0 15.18 14.71 0.50 o -3 -14 1 9.21 9.52 0.38 o -2 -14 1 26.70 25.34 0.59 o -1 -14 1 6.36 6.38 0.27 o 0 -14 1 35.19 35.50 0.46 o 1 -14 1 1.26 1.25 0.18 o 2 -14 1 34.78 38.28 0.85 o -4 -13 1 92.91 98.24 1.60 o -3 -13 1 48.23 45.54 0.64 o -2 -13 1 33.41 34.04 0.61 o -1 -13 1 27.56 27.00 0.50 o 0 -13 1 23.94 24.41 0.37 o 1 -13 1 6.65 6.68 0.23 o 2 -13 1 78.04 87.57 0.78 o 3 -13 1 26.58 24.38 0.50 o 4 -13 1 8.30 9.52 0.36 o -6 -12 1 39.64 44.29 0.59 o -5 -12 1 77.10 80.25 0.90 o -4 -12 1 15.07 15.15 0.41 o -3 -12 1 80.04 80.53 0.79 o -2 -12 1 70.06 64.02 0.66 o -1 -12 1 80.91 79.84 0.92 o 0 -12 1 11.57 11.59 0.24 o 1 -12 1 10.78 11.20 0.24 o 2 -12 1 18.03 20.40 0.40 o 3 -12 1 67.51 70.06 0.81 o 4 -12 1 36.91 41.11 0.64 o 5 -12 1 13.25 14.78 0.41 o -6 -11 1 21.54 23.36 0.46 o -5 -11 1 1.91 1.76 0.19 o -4 -11 1 3.41 4.63 0.23 o -3 -11 1 38.96 38.84 0.63 o -2 -11 1 10.49 8.23 0.25 o -1 -11 1 188.45 180.58 1.30 o 0 -11 1 13.12 13.01 0.25 o 1 -11 1 10.44 9.60 0.22 o 2 -11 1 3.93 4.98 0.20 o 3 -11 1 17.82 16.65 0.37 o 4 -11 1 9.56 9.49 0.28 o 5 -11 1 10.10 8.73 0.29 o 6 -11 1 14.70 13.59 0.35 o -7 -10 1 38.14 39.99 0.50 o -6 -10 1 1.40 1.56 0.17 o -5 -10 1 11.61 11.80 0.27 o -4 -10 1 44.85 40.11 0.48 o -3 -10 1 33.59 32.90 0.60 o -2 -10 1 112.06 96.58 0.67 o -1 -10 1 363.57 369.42 1.71 o 0 -10 1 10.77 9.51 0.23 o 1 -10 1 34.31 33.68 0.39 o 2 -10 1 34.17 34.22 0.43 o 3 -10 1 0.36 0.61 0.16 o 4 -10 1 25.54 27.40 0.41 o 5 -10 1 13.01 14.46 0.31 o 6 -10 1 16.38 15.91 0.36 o -8 -9 1 3.68 4.20 0.23 o -7 -9 1 81.46 84.05 0.79 o -6 -9 1 18.18 16.16 0.31 o -5 -9 1 22.91 24.93 0.35 o -4 -9 1 103.32 88.96 0.89 o -3 -9 1 14.37 13.58 0.34 o -2 -9 1 94.35 92.89 0.78 o -1 -9 1 160.25 136.88 0.98 o 0 -9 1 0.96 1.78 0.15 o 1 -9 1 246.06 251.57 1.40 o 2 -9 1 182.50 177.16 1.65 o 3 -9 1 49.83 49.72 0.53 o 4 -9 1 5.91 6.09 0.23 o 5 -9 1 19.36 20.36 0.33 o 6 -9 1 44.93 42.76 0.53 o 7 -9 1 1.98 2.26 0.19 o -8 -8 1 17.40 18.05 0.35 o -7 -8 1 38.65 40.44 0.50 o -6 -8 1 21.06 19.33 0.31 o -5 -8 1 40.33 38.06 0.46 o -4 -8 1 337.58 320.51 2.23 o -3 -8 1 132.47 119.62 1.33 o -2 -8 1 40.68 46.67 1.51 o -1 -8 1 45.90 43.52 0.72 o 0 -8 1 95.09 96.11 0.87 o 1 -8 1 82.17 79.24 1.75 o 2 -8 1 87.72 87.40 1.03 o 3 -8 1 80.53 79.40 1.05 o 4 -8 1 27.92 24.80 0.38 o 5 -8 1 6.59 6.82 0.22 o 6 -8 1 4.87 5.05 0.18 o 7 -8 1 13.16 11.63 0.27 o -9 -7 1 8.97 8.41 0.37 o -8 -7 1 7.13 7.61 0.26 o -7 -7 1 1.54 1.90 0.16 o -6 -7 1 2.75 2.75 0.15 o -5 -7 1 57.32 55.44 0.58 o -4 -7 1 176.52 176.09 2.64 o -3 -7 1 55.90 55.60 0.87 o -2 -7 1 122.06 127.69 1.26 o -1 -7 1 205.27 227.52 2.85 o 0 -7 1 7.66 9.40 0.59 o 1 -7 1 494.98 513.86 6.07 o 2 -7 1 600.59 602.22 3.10 o 3 -7 1 4.88 3.76 0.29 o 4 -7 1 5.46 5.06 0.23 o 5 -7 1 74.55 74.42 0.65 o 6 -7 1 24.92 22.22 0.32 o 7 -7 1 17.03 17.41 0.31 o 8 -7 1 3.25 3.52 0.29 o -9 -6 1 5.38 5.83 0.33 o -8 -6 1 61.28 59.32 0.75 o -7 -6 1 52.45 53.88 0.56 o -6 -6 1 67.78 63.94 0.58 o -5 -6 1 29.89 28.92 0.53 o -4 -6 1 85.60 80.79 1.10 o -3 -6 1 235.25 246.40 2.32 o -2 -6 1 61.61 68.58 1.49 o -1 -6 1 288.95 321.19 3.15 o 0 -6 1 672.10 731.00 4.81 o 1 -6 1 72.19 77.93 1.17 o 2 -6 1 125.32 128.37 2.07 o 3 -6 1 60.73 63.18 0.74 o 4 -6 1 46.18 48.01 0.88 o 5 -6 1 21.56 19.78 0.36 o 6 -6 1 44.19 42.06 0.42 o 7 -6 1 29.66 28.78 0.38 o 8 -6 1 12.35 12.84 0.41 o -9 -5 1 16.20 15.53 0.44 o -8 -5 1 15.25 15.54 0.41 o -7 -5 1 14.73 15.18 0.28 o -6 -5 1 64.51 56.70 0.75 o -5 -5 1 97.54 100.26 0.82 o -4 -5 1 86.22 84.81 1.27 o -3 -5 1 82.53 77.89 1.18 o -2 -5 1 193.51 223.78 1.97 o -1 -5 1 528.69 594.79 3.24 o 0 -5 1 174.26 189.02 1.84 o 1 -5 1 139.73 143.25 1.83 o 2 -5 1 23.90 18.56 0.70 o 3 -5 1 365.81 401.36 3.50 o 4 -5 1 45.43 42.07 1.39 o 5 -5 1 1.16 1.01 0.15 o 6 -5 1 93.91 89.09 0.60 o 7 -5 1 69.67 70.62 0.77 o 8 -5 1 8.91 7.94 0.34 o -9 -4 1 3.83 3.65 0.29 o -8 -4 1 12.08 12.01 0.35 o -7 -4 1 67.54 67.56 0.77 o -6 -4 1 28.55 28.10 0.77 o -5 -4 1 3.89 3.90 0.25 o -4 -4 1 33.65 34.61 0.80 o -3 -4 1 69.47 73.62 1.06 o -2 -4 1 169.67 196.23 1.83 o -1 -4 1 493.81 488.09 2.97 o 0 -4 1 1223.35 1254.70 6.40 o 1 -4 1 139.59 160.19 1.44 o 2 -4 1 185.80 216.96 1.65 o 3 -4 1 393.92 404.70 3.04 o 4 -4 1 108.00 107.06 2.09 o 5 -4 1 19.03 20.37 0.97 o 6 -4 1 18.95 16.26 0.25 o 7 -4 1 105.32 100.03 0.91 o 8 -4 1 20.61 19.34 0.46 o 9 -4 1 2.82 3.12 0.29 o -9 -3 1 7.30 7.56 0.38 o -8 -3 1 5.70 6.97 0.31 o -7 -3 1 100.98 108.49 0.86 o -6 -3 1 45.41 44.23 1.20 o -5 -3 1 384.92 372.12 2.96 o -4 -3 1 340.87 355.72 2.91 o -3 -3 1 54.19 53.03 0.72 o -2 -3 1 473.68 483.77 2.76 o -1 -3 1 7.78 8.83 0.34 o 0 -3 1 433.96 443.42 2.35 o 1 -3 1 732.47 733.15 4.05 o 2 -3 1 1079.77 1199.19 7.56 o 3 -3 1 710.90 783.39 3.28 o 4 -3 1 50.11 56.08 0.84 o 5 -3 1 89.70 93.09 1.59 o 6 -3 1 33.31 33.10 0.53 o 7 -3 1 18.56 17.99 0.45 o 8 -3 1 47.02 47.13 0.67 o 9 -3 1 1.63 1.40 0.25 o -10 -2 1 50.50 47.06 0.74 o -9 -2 1 61.01 55.87 0.97 o -8 -2 1 23.65 23.34 0.43 o -7 -2 1 72.83 72.17 0.92 o -6 -2 1 29.66 27.76 0.74 o -5 -2 1 81.91 77.84 3.20 o -4 -2 1 258.52 253.60 1.96 o -3 -2 1 147.49 125.79 1.37 o -2 -2 1 949.76 937.37 3.64 o -1 -2 1 62.40 71.62 0.75 o 0 -2 1 790.00 780.53 6.29 o 1 -2 1 3246.50 3464.88 9.28 o 2 -2 1 934.36 965.80 7.24 o 3 -2 1 809.91 850.76 3.94 o 4 -2 1 677.75 700.24 6.16 o 5 -2 1 137.63 136.28 2.08 o 6 -2 1 61.30 63.73 0.71 o 7 -2 1 4.16 3.36 0.22 o 8 -2 1 4.65 4.83 0.28 o 9 -2 1 33.39 34.36 0.71 o -10 -1 1 25.10 25.86 0.64 o -9 -1 1 194.08 193.79 2.10 o -8 -1 1 155.99 153.15 1.23 o -7 -1 1 106.53 104.06 1.06 o -6 -1 1 39.49 32.97 0.67 o -5 -1 1 53.25 52.31 0.91 o -4 -1 1 129.56 137.12 1.68 o -3 -1 1 192.78 215.06 1.79 o -2 -1 1 235.88 237.41 1.96 o -1 -1 1 122.54 134.66 0.94 o 0 -1 1 819.34 798.77 2.86 o 1 -1 1 5066.23 5094.68 12.62 o 2 -1 1 0.90 2.90 0.18 o 3 -1 1 742.54 733.01 5.60 o 4 -1 1 88.38 92.50 2.18 o 5 -1 1 0.15 0.45 0.20 o 6 -1 1 43.81 44.45 0.61 o 7 -1 1 7.51 8.39 0.29 o 8 -1 1 40.32 40.98 0.66 o 9 -1 1 3.30 3.78 0.32 o -10 0 1 27.84 28.82 0.57 o -9 0 1 25.05 27.68 0.46 o -8 0 1 23.23 22.58 0.38 o -7 0 1 126.64 116.82 1.68 o -6 0 1 2.53 2.47 0.23 o -5 0 1 253.82 252.83 2.76 o -4 0 1 1.72 1.20 0.25 o -3 0 1 17.19 15.58 0.62 o -2 0 1 2031.26 2042.18 10.69 o 1 0 1 340.29 307.42 1.47 o 2 0 1 1074.83 1033.60 3.37 o 3 0 1 306.36 318.56 2.21 o 4 0 1 90.26 102.22 1.37 o 5 0 1 47.24 37.55 1.11 o 6 0 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