#------------------------------------------------------------------------------ #$Date: 2021-03-18 08:02:10 +0200 (Thu, 18 Mar 2021) $ #$Revision: 263113 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108794.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_2108794 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.905(2) _cell_length_b 12.723(3) _cell_length_c 14.678(4) _exptl_crystal_F_000 760 _reflns_d_resolution_high 0.7221 _cod_data_source_file xk5077Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.03 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 0 2 44665.30 22384.60 136.56 o 0 0 -2 44665.30 44000.10 168.61 o 0 0 -2 44665.30 43814.70 145.44 o 0 0 4 5013.44 4882.76 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106.00 33.52 o 7 -7 8 130.21 157.76 39.44 o -7 7 7 704.97 695.64 65.08 o -7 -7 -7 704.97 718.31 71.98 o 7 -7 7 704.97 813.96 79.37 o -7 7 6 25.45 18.73 23.17 < -7 -7 -6 25.45 25.14 25.64 < 7 -7 6 25.45 64.58 33.52 < -7 7 5 83.96 94.16 30.07 o -7 -7 -5 83.96 83.32 30.07 < 7 -7 5 83.96 50.29 31.55 < -7 7 4 91.25 102.05 30.07 o 7 -7 4 91.25 89.73 30.07 < -7 -7 -4 91.25 128.18 31.55 o -7 7 3 228.77 325.88 48.31 o 7 -7 3 228.77 249.46 42.40 o -7 -7 -3 228.77 261.79 40.43 o 7 -7 3 228.77 195.73 38.95 o -7 7 2 212.33 252.42 43.38 o 7 -7 2 212.33 246.01 40.92 o -7 -7 -2 212.33 212.98 34.02 o 7 -7 2 212.33 242.56 42.40 o -7 7 2 212.33 232.21 38.45 o 7 -7 1 27.52 38.45 22.68 < -7 7 1 27.52 57.68 28.59 < -7 -7 -1 27.52 59.16 20.21 < 7 -7 1 27.52 68.04 32.05 < -7 7 1 27.52 48.81 27.61 < 7 -7 0 445.94 396.38 46.34 o -7 7 0 445.94 452.09 54.23 o -7 -7 0 445.94 455.54 43.38 o 7 -7 0 445.94 490.54 56.70 o -7 7 0 445.94 504.35 56.70 o 7 7 1 7.10 6.90 12.33 < 7 -7 -1 7.10 16.27 18.73 < -7 7 -1 7.10 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27.61 < 9 -3 5 12.54 36.48 24.65 < -9 -3 -4 234.39 193.75 42.89 o 9 -3 4 234.40 211.01 48.31 o -9 -3 -3 55.51 17.26 21.20 < 9 -3 3 55.51 101.07 35.00 < 9 3 -3 55.51 96.63 31.06 o -9 3 2 251.73 286.44 39.93 o -9 -3 -2 251.73 274.61 43.38 o 9 -3 2 251.73 233.19 43.88 o 9 3 -2 251.73 316.02 48.31 o 9 3 -1 1.55 -28.59 25.14 < -9 3 1 1.55 37.47 26.13 < 9 -3 1 1.55 29.09 27.61 < -9 -3 -1 1.55 -17.26 21.69 < -9 3 0 42.97 98.11 31.06 o 9 -3 0 42.97 38.45 24.16 < 9 3 0 42.97 94.16 33.03 < -9 3 -1 11.40 21.69 24.16 < 9 -3 -1 11.40 37.47 23.66 < 9 3 1 11.40 28.10 27.61 < 9 -3 -1 11.40 33.52 22.68 < 9 -3 -2 243.55 238.62 37.47 o 9 3 2 243.55 225.30 48.31 o -9 3 -2 243.55 278.55 46.34 o 9 -3 -2 243.55 264.75 39.44 o -9 3 -3 42.23 49.30 30.57 < 9 3 3 42.24 18.73 28.59 < 9 -3 -3 42.23 49.30 21.69 < -9 3 -4 228.56 188.82 41.91 o 9 3 4 228.55 259.82 49.30 o 9 -3 -4 228.55 194.25 34.51 o -9 3 -5 4.83 -1.48 26.13 < 9 3 5 4.83 50.29 32.05 < 9 -3 -5 4.83 -2.47 23.66 < -9 3 -6 176.86 132.13 41.41 o 9 -3 -6 176.86 164.17 36.48 o 9 3 6 176.86 173.54 45.36 o -9 3 -7 235.13 256.86 50.78 o 9 3 7 235.13 199.67 46.34 o 9 -3 -7 235.13 307.14 51.27 o -9 3 -8 40.46 4.44 32.05 < 9 -3 -8 40.46 51.77 27.61 < 9 -3 -9 165.43 -7.40 34.02 < 9 -3 -10 77.67 82.33 37.96 < -9 -4 -8 35.78 39.44 35.50 < 9 -4 7 48.87 40.92 36.48 < -9 -4 -7 48.87 80.36 34.51 < 9 -4 6 121.86 51.77 29.09 < -9 -4 -6 121.86 120.79 37.47 o 9 -4 5 52.89 57.19 28.10 < -9 -4 -5 52.89 55.71 30.57 < 9 -4 4 90.18 113.39 40.43 < -9 -4 -4 90.18 88.74 31.55 < 9 -4 3 114.83 77.90 32.05 < -9 -4 -3 114.83 118.32 31.55 o -9 4 2 65.34 93.67 32.05 < 9 -4 2 65.34 24.65 22.19 < -9 -4 -2 65.34 60.15 22.19 < 9 -4 1 11.13 9.86 19.72 < -9 4 1 11.13 16.76 21.20 < 9 -4 1 11.13 38.45 22.19 < 9 -4 0 557.68 596.54 61.13 o 9 -4 0 557.68 594.08 54.72 o -9 4 0 557.68 637.46 61.63 o -9 4 -1 18.54 -19.72 25.64 < 9 -4 -1 18.54 11.34 20.21 < 9 -4 -1 18.54 -5.42 20.71 < -9 4 -2 61.09 40.43 23.66 < 9 -4 -2 61.09 70.50 25.14 < -9 4 -3 137.84 141.99 39.93 o 9 -4 -3 137.84 137.55 34.51 o -9 4 -4 103.38 143.96 36.98 o 9 -4 -4 103.38 126.70 33.52 o 9 4 4 103.38 126.70 38.95 o -9 4 -5 56.70 38.95 28.10 < 9 4 5 56.70 0.00 27.12 < 9 -4 -5 56.69 16.76 23.66 < -9 4 -6 105.96 174.03 44.86 o 9 -4 -6 105.96 123.75 34.51 o 9 4 6 105.96 61.13 32.05 < -9 4 -7 46.56 105.01 38.95 < 9 -4 -7 46.56 33.03 27.61 < 9 -4 -8 20.34 56.20 30.07 < 9 -4 -9 70.82 97.12 36.48 < 9 -4 -10 25.63 32.05 33.03 < -9 -5 -8 51.55 35.00 31.55 < -9 -5 -7 59.08 36.48 33.03 < 9 -5 7 59.08 42.89 29.09 < -9 -5 -6 77.67 86.77 34.51 < 9 -5 6 77.67 73.95 34.51 < -9 -5 -5 127.05 27.61 27.61 < 9 -5 5 127.05 48.81 30.57 < -9 5 4 12.73 -12.33 25.64 < -9 -5 -4 12.73 17.26 21.69 < 9 -5 4 12.73 -19.23 25.14 < -9 -5 -3 304.39 363.84 48.31 o 9 -5 3 304.39 324.89 46.34 o 9 -5 3 304.39 267.21 49.30 o -9 5 3 304.39 247.49 40.43 o -9 5 2 147.56 172.06 38.45 o 9 -5 2 147.56 131.63 30.57 o 9 -5 2 147.56 117.83 34.51 o -9 5 1 240.40 261.30 43.88 o 9 -5 1 240.40 199.18 36.48 o 9 -5 1 240.40 203.61 39.93 o -9 5 0 140.28 185.37 39.44 o 9 -5 0 140.28 149.88 34.51 o 9 -5 0 140.28 217.91 38.45 o -9 5 -1 273.31 277.07 48.81 o 9 -5 -1 273.31 190.30 33.03 o 9 -5 -1 273.31 216.92 39.93 o -9 5 -2 172.82 171.07 41.91 o 9 -5 -2 172.82 182.41 39.44 o -9 5 -3 295.02 337.71 53.74 o 9 -5 -3 295.02 332.29 48.31 o -9 5 -4 14.00 23.17 25.14 < 9 -5 -4 14.00 5.92 29.09 < -9 5 -5 141.03 51.77 32.05 < 9 -5 -5 141.03 70.50 28.10 < -9 5 -6 92.11 120.79 40.43 < 9 -5 -6 92.11 105.01 32.54 o 9 -5 -7 45.52 32.54 30.07 < 9 -5 -8 55.78 112.90 37.47 o 9 -5 -9 185.98 177.48 43.38 o -9 -6 -8 306.26 355.95 60.15 o -9 -6 -7 65.41 52.75 31.55 < -9 -6 -6 125.26 139.03 42.40 o 9 -6 6 125.26 105.01 41.91 < -9 6 5 98.14 64.09 26.62 < -9 -6 -5 98.14 121.77 36.48 o 9 -6 5 98.14 47.33 28.59 < -9 6 4 24.07 17.26 23.66 < -9 -6 -4 24.07 -23.66 26.13 < 9 -6 4 24.07 23.17 27.61 < 9 -6 4 24.07 21.20 28.59 < -9 6 3 25.93 51.27 30.57 < -9 -6 -3 25.93 13.80 24.16 < 9 -6 3 25.93 -8.38 25.64 < 9 -6 3 25.93 46.34 29.09 < -9 6 3 25.93 29.09 24.65 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7 3 26.49 2.96 24.65 < 9 -7 2 77.92 43.88 23.66 < -9 7 2 77.92 0.00 29.09 < 9 -7 2 77.92 57.19 28.59 < -9 7 2 77.92 93.67 27.12 o 9 -7 1 552.40 468.85 57.19 o 9 -7 1 552.40 607.39 66.56 o -9 7 1 552.40 442.72 59.65 o 9 -7 0 20.10 31.55 24.16 < 9 -7 0 20.10 0.99 26.13 < -9 7 0 20.10 -31.55 33.52 < 9 -7 -1 578.19 645.35 68.53 o -9 7 -1 578.19 717.33 75.92 o -9 7 -2 101.04 106.98 35.99 < 9 -7 -2 101.04 107.48 34.02 o -9 7 -3 17.75 -2.47 31.06 < 9 -7 -3 17.75 9.86 24.16 < -9 7 -4 46.39 31.06 31.55 < 9 -7 -4 46.39 5.92 24.65 < 9 -7 -5 175.69 127.69 39.44 o 9 -7 -6 29.93 85.29 35.00 < -9 8 6 121.11 72.97 31.55 < -9 -8 -6 121.11 0.99 34.02 < -9 8 5 5.16 -4.93 36.48 < -9 -8 -5 5.16 -34.02 29.58 < 9 -8 5 5.16 -75.43 47.33 < 9 -8 4 80.42 70.01 31.55 < -9 8 4 80.42 85.78 35.50 < 9 -8 4 80.42 65.08 34.02 < 9 -8 3 45.28 93.67 33.52 < -9 8 3 45.28 51.27 29.09 < 9 -8 3 45.28 84.30 35.50 < -9 8 3 45.28 156.28 38.45 o 9 -8 2 30.21 14.30 25.64 < -9 8 2 30.21 36.48 31.06 < 9 -8 2 30.21 -48.81 36.48 < -9 8 2 30.21 23.17 27.12 < 9 -8 1 166.02 157.27 37.96 o 9 -8 1 166.02 282.00 51.27 o -9 8 1 166.03 186.36 42.89 o 9 -8 0 3.69 -15.78 30.07 < -9 8 0 3.69 18.24 26.13 < 9 -8 -1 148.99 236.15 49.79 o -9 8 -1 148.99 199.18 46.84 o 9 -8 -2 44.27 3.94 33.52 < -9 8 -2 44.27 11.34 31.06 < -9 8 -3 60.74 15.78 31.55 < 9 -8 -3 60.74 102.55 34.02 o 9 -8 -4 81.48 123.25 44.86 < 9 -8 -5 0.98 -57.68 40.43 < 9 -9 5 113.01 47.33 33.03 < -9 9 4 55.64 70.01 33.03 < 9 -9 4 55.64 181.43 45.85 o 9 -9 3 104.31 80.85 27.12 < -9 9 3 104.31 112.90 38.95 < 9 -9 3 104.31 97.62 34.02 < -9 9 3 104.31 102.55 31.55 o 9 -9 2 29.67 45.36 29.58 < -9 9 2 29.67 15.28 31.55 < -9 9 2 29.67 -15.78 30.07 < 9 -9 1 42.95 -13.80 36.98 < -9 9 1 42.95 -3.94 29.58 < 9 -9 0 109.05 127.20 37.96 o -9 9 0 109.05 113.89 42.89 < 9 -9 -1 31.77 -3.94 31.55 < 9 -9 -2 15.15 57.68 38.95 < 10 0 0 129.67 187.34 40.92 o 10 0 1 106.50 176.50 43.88 o 10 0 2 23.70 32.54 26.13 < -10 0 -3 4.11 -17.26 29.58 < 10 0 3 4.11 13.80 25.14 < -10 0 -4 109.35 129.66 41.41 o 10 0 4 109.35 198.68 45.36 o -10 0 -5 2.04 -18.24 25.64 < 10 0 5 2.04 -3.45 33.03 < -10 0 -6 71.32 10.85 32.54 < -10 -1 -7 95.53 119.80 45.36 < -10 -1 -6 6.63 -21.20 28.59 < 10 -1 5 32.34 26.62 34.51 < -10 -1 -5 32.34 3.45 29.58 < 10 -1 4 86.83 61.63 32.54 < -10 -1 -4 86.83 48.31 29.58 < 10 -1 3 47.37 -31.06 39.93 < -10 -1 -3 47.37 39.93 26.62 < 10 -1 2 130.81 149.38 37.47 o 10 1 -1 406.10 387.01 54.72 o 10 -1 1 406.10 404.27 59.65 o 10 1 0 10.10 39.93 27.61 < 10 -1 0 10.10 -27.61 26.13 < 10 1 1 419.39 469.35 62.12 o -10 1 -2 117.07 168.61 37.96 o 10 1 2 117.07 133.60 38.45 o -10 1 -3 48.77 36.48 33.03 < 10 1 3 48.77 29.58 24.65 < -10 1 -4 93.24 99.09 35.99 < 10 1 4 93.24 -5.42 32.54 < -10 1 -5 39.35 60.64 32.54 < 10 1 5 39.35 1.48 25.64 < -10 1 -6 6.57 -14.30 38.95 < -10 -2 -7 91.95 130.65 48.31 < -10 -2 -6 271.15 183.40 45.36 o -10 -2 -5 39.81 86.28 35.99 < 10 -2 5 39.81 8.38 31.06 < -10 -2 -4 55.48 18.73 27.12 < 10 -2 4 55.48 57.19 35.00 < 10 -2 3 59.35 57.68 31.55 < 10 -2 2 77.43 80.85 32.54 < 10 2 -1 35.65 52.26 27.12 < 10 -2 1 35.65 -67.54 30.07 < 10 2 0 32.54 102.05 40.92 < 10 -2 0 32.54 20.71 25.14 < 10 2 1 28.47 39.93 34.02 < 10 2 2 63.73 41.91 32.54 < -10 2 -2 63.73 46.84 24.65 < 10 2 3 77.25 67.05 32.05 < -10 2 -3 77.25 83.32 35.99 < 10 2 4 50.91 72.97 38.95 < -10 2 -4 50.91 24.16 30.57 < -10 2 -5 52.07 13.80 27.12 < -10 2 -6 251.83 316.51 59.65 o -10 -3 -6 158.00 201.15 45.85 o 10 -3 5 21.66 39.93 34.02 < -10 -3 -5 21.66 36.98 28.10 < 10 -3 4 157.85 115.36 37.96 o 10 -3 3 7.78 -4.93 32.05 < 10 -3 2 35.48 -40.92 37.96 < 10 -3 1 213.90 219.88 46.34 o 10 3 -1 213.90 266.72 51.27 o 10 3 0 11.60 67.05 35.00 < -10 3 -1 213.19 247.00 45.85 o 10 3 1 213.19 244.04 48.81 o -10 3 -2 39.09 -5.42 29.58 < 10 3 2 39.09 99.59 39.93 < -10 3 -3 9.49 12.33 29.58 < 10 3 3 9.49 42.40 29.09 < -10 3 -4 159.09 202.13 45.36 o 10 3 4 159.09 170.58 44.86 o -10 3 -5 28.20 111.91 42.89 < -10 -4 -6 18.09 -11.34 36.48 < -10 -4 -5 65.46 63.11 33.03 < 10 -4 4 113.12 35.00 30.07 < 10 -4 3 329.85 377.64 58.18 o 10 -4 2 94.36 79.87 31.55 < 10 -4 1 92.68 58.67 30.57 < 10 4 -1 92.68 32.05 29.09 < 10 4 0 104.53 141.00 43.88 o -10 4 -1 79.48 46.34 28.59 < 10 4 1 79.48 110.93 39.44 < -10 4 -2 95.55 104.03 36.48 < 10 4 2 95.55 111.42 41.41 < -10 4 -3 351.52 405.25 63.11 o 10 4 3 351.52 425.47 65.08 o -10 4 -4 107.35 90.22 35.99 < 10 -5 4 147.42 79.87 36.98 < 10 -5 3 10.05 35.99 27.61 < 10 -5 2 63.43 72.47 30.07 < -10 5 0 3.76 -1.97 22.68 < -10 5 -1 14.72 -35.50 30.07 < -10 5 -2 64.15 25.14 25.64 < 10 5 2 64.15 178.47 47.82 o -10 5 -3 15.04 13.80 30.57 < -10 5 -4 143.91 161.71 44.86 o 10 -6 3 132.73 184.88 43.38 o 10 -6 2 79.85 80.85 34.02 < -10 6 0 64.38 17.75 29.09 < -10 6 -1 51.10 57.68 35.99 < -10 6 -2 88.47 159.74 41.41 o -10 7 -1 8.14 51.27 31.55 <