#------------------------------------------------------------------------------ #$Date: 2022-06-02 05:16:25 +0300 (Thu, 02 Jun 2022) $ #$Revision: 275739 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108986.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_2108986 _cell_angle_alpha 90.000 _cell_angle_beta 96.844 _cell_angle_gamma 90.000 _cell_length_a 11.2793 _cell_length_b 5.5252 _cell_length_c 17.4498 _exptl_crystal_F_000 526.00 _reflns_d_resolution_high 0.7254 _cod_data_source_file lo5107exp_4899_p1sup4.hkl _cod_data_source_block exp_4899_p1 _shelx_title ' exp_4899_p1_22062021_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.92 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 861.34 675.98 28.01 o 3 0 0 1018.86 964.86 52.98 o 4 0 0 1708.32 1523.82 78.39 o 5 0 0 1870.70 1656.20 54.25 o 6 0 0 30.23 14.84 6.08 o 7 0 0 24.60 16.86 7.80 o 8 0 0 1316.71 1395.81 85.00 o 9 0 0 197.87 176.22 22.80 o 10 0 0 196.74 226.96 50.12 o 11 0 0 149.03 165.35 34.31 o 12 0 0 147.46 130.43 30.72 o 13 0 0 21.26 42.48 22.82 o 14 0 0 144.13 128.61 30.39 o 15 0 0 19.17 24.53 15.98 o 1 1 0 421.29 411.03 15.56 o 2 1 0 3264.74 3142.37 76.58 o 3 1 0 187.04 234.33 12.19 o 4 1 0 2.44 2.76 3.13 o 5 1 0 74.70 71.78 10.52 o 6 1 0 701.70 742.53 38.64 o 7 1 0 4.82 3.18 4.35 o 8 1 0 64.90 157.27 52.97 o 9 1 0 1.99 108.95 32.63 o 10 1 0 25.39 13.62 11.18 o 11 1 0 63.62 143.03 25.35 o 12 1 0 8.74 4.17 9.99 o 13 1 0 5.82 16.96 9.53 o 14 1 0 0.13 13.55 22.40 o 0 2 0 18.87 45.88 11.76 o 1 2 0 249.25 277.22 10.68 o 2 2 0 2635.30 2329.22 80.27 o 3 2 0 1897.59 1921.79 42.97 o 4 2 0 3103.22 3221.45 58.88 o 5 2 0 1858.55 1967.52 97.86 o 6 2 0 1808.18 2009.95 138.68 o 7 2 0 1368.75 1621.03 119.46 o 8 2 0 387.23 423.58 30.19 o 9 2 0 240.52 273.28 18.41 o 10 2 0 93.20 122.55 13.98 o 11 2 0 162.04 191.52 18.50 o 12 2 0 83.92 125.31 18.37 o 13 2 0 36.14 45.50 23.02 o 1 3 0 636.11 798.97 26.52 o 4 3 0 28.73 340.41 86.92 o 5 3 0 30.15 24.84 8.33 o 6 3 0 189.94 194.20 19.76 o 7 3 0 2.39 6.02 5.66 o 8 3 0 40.17 30.96 9.06 o 9 3 0 1.17 4.39 6.59 o 10 3 0 67.75 87.98 15.77 o 11 3 0 47.17 39.26 16.38 o 12 3 0 10.14 -4.24 17.88 o 0 4 0 2066.41 2027.05 46.43 o 1 4 0 773.77 748.88 24.50 o 2 4 0 1523.79 1274.17 83.45 o 3 4 0 1122.34 1148.69 48.80 o 4 4 0 120.75 119.37 15.11 o 5 4 0 601.87 598.42 34.56 o 6 4 0 60.86 78.23 13.22 o 7 4 0 17.60 27.77 8.59 o 8 4 0 130.85 179.69 21.98 o 9 4 0 365.63 395.35 34.21 o 10 4 0 153.85 205.79 37.41 o 11 4 0 30.84 33.31 17.89 o 1 5 0 3.97 -1.23 6.45 o 2 5 0 43.17 23.62 8.89 o 3 5 0 240.70 295.62 35.37 o 4 5 0 50.20 83.78 14.75 o 5 5 0 9.72 7.67 10.24 o 6 5 0 42.86 33.31 10.88 o 7 5 0 4.20 17.47 9.44 o 8 5 0 3.56 12.26 10.67 o 9 5 0 8.36 14.13 9.57 o 10 5 0 13.79 77.13 32.68 o 0 6 0 163.96 169.48 34.38 o 1 6 0 132.87 167.72 24.81 o 2 6 0 124.91 99.03 25.73 o 3 6 0 74.29 108.91 17.77 o 4 6 0 254.05 309.34 27.78 o 5 6 0 248.49 285.06 30.35 o 6 6 0 200.80 180.49 34.02 o 7 6 0 85.01 62.13 19.43 o 8 6 0 64.36 36.34 21.59 o 1 7 0 12.73 29.55 23.05 o 2 7 0 0.41 -4.10 33.47 o -14 1 1 19.43 -0.18 14.55 o -13 1 1 46.81 52.51 15.33 o -12 1 1 83.55 77.54 16.72 o -11 1 1 468.60 538.65 73.83 o -10 1 1 16.14 23.97 14.60 o -9 1 1 518.25 491.83 27.37 o -8 1 1 370.86 394.74 21.06 o -7 1 1 996.68 989.07 31.36 o -6 1 1 1212.33 1237.15 46.58 o -5 1 1 3572.11 4097.31 179.77 o -4 1 1 589.75 636.57 25.33 o -3 1 1 610.76 616.38 17.67 o -2 1 1 53.13 61.29 5.72 o -1 1 1 10277.07 9654.00 252.64 o 0 1 1 7256.25 7133.37 296.61 o 1 1 1 4757.55 4755.16 45.81 o 2 1 1 67.34 54.32 5.35 o 3 1 1 11984.80 13248.44 392.66 o 4 1 1 104.01 86.85 7.64 o 5 1 1 1003.75 961.78 34.32 o 6 1 1 342.87 327.03 19.74 o 7 1 1 1265.42 1379.22 43.97 o 8 1 1 1462.14 1392.07 60.69 o 9 1 1 61.91 45.80 6.02 o 10 1 1 91.14 97.70 13.64 o 11 1 1 112.93 119.75 17.75 o 12 1 1 109.87 121.73 18.63 o 13 1 1 58.72 64.52 18.29 o 14 1 1 60.06 74.81 25.65 o -13 2 1 2.34 -11.40 12.60 o -12 2 1 5.11 -2.26 13.70 o -11 2 1 0.52 -7.30 7.30 o -10 2 1 1.86 -5.68 5.81 o -9 2 1 2.05 1.40 4.69 o -8 2 1 1.79 5.45 4.02 o -7 2 1 37.75 71.23 9.31 o -6 2 1 86.56 115.47 15.26 o -5 2 1 40.05 933.26 284.65 o -4 2 1 0.70 49.40 44.91 o -3 2 1 37.31 165.90 77.22 o -2 2 1 77.42 75.90 12.29 o -1 2 1 1431.20 1447.46 29.31 o 0 2 1 138.52 152.70 9.67 o 1 2 1 202.52 195.15 12.92 o 2 2 1 1107.20 1180.12 29.82 o 3 2 1 104.92 161.14 21.33 o 7 2 1 6.42 111.75 34.55 o 8 2 1 0.22 5.94 8.22 o 9 2 1 1.95 3.04 5.33 o 10 2 1 3.74 2.49 6.98 o 11 2 1 9.82 7.57 9.66 o 12 2 1 0.62 -10.62 14.02 o 13 2 1 1.98 -17.20 23.26 o -12 3 1 1.84 26.77 15.93 o -11 3 1 116.36 130.37 36.78 o -10 3 1 170.71 274.28 32.52 o -9 3 1 552.37 698.51 55.08 o -8 3 1 134.13 108.96 22.25 o -7 3 1 12.68 12.66 5.67 o -6 3 1 775.33 834.22 40.18 o -5 3 1 669.75 633.23 35.91 o -4 3 1 2842.77 2773.24 44.30 o -3 3 1 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12 4 1 7.30 90.16 48.53 o -10 5 1 93.99 100.34 27.81 o -9 5 1 82.96 64.64 22.50 o -8 5 1 118.25 134.58 19.52 o -7 5 1 361.14 422.16 32.72 o -6 5 1 248.81 310.16 26.56 o -5 5 1 127.59 137.19 17.42 o -4 5 1 2.39 22.52 8.56 o -3 5 1 290.05 277.68 22.82 o -2 5 1 969.74 927.42 38.97 o -1 5 1 605.53 608.47 20.82 o 0 5 1 274.70 270.76 13.04 o 1 5 1 409.99 417.57 21.46 o 2 5 1 906.36 939.30 38.28 o 3 5 1 677.43 640.77 32.30 o 4 5 1 211.24 209.77 17.84 o 5 5 1 60.17 64.94 11.40 o 6 5 1 123.83 140.99 20.46 o 7 5 1 125.49 175.11 23.58 o 8 5 1 165.13 184.83 25.20 o 9 5 1 101.31 106.78 19.31 o 10 5 1 68.08 36.30 22.64 o -9 6 1 0.16 -11.98 28.60 o -8 6 1 2.69 7.89 12.01 o -7 6 1 16.36 0.59 17.39 o -6 6 1 10.18 39.84 14.85 o -5 6 1 1.21 10.19 15.36 o -4 6 1 9.77 14.69 12.01 o -3 6 1 0.00 13.49 14.68 o -2 6 1 3.01 -7.11 13.62 o -1 6 1 1.37 -3.72 12.01 o 0 6 1 0.29 -9.27 23.39 o 1 6 1 2.50 4.72 25.55 o 2 6 1 5.89 6.91 9.81 o 3 6 1 2.43 0.18 7.89 o 4 6 1 0.40 1.87 8.13 o 5 6 1 0.95 26.59 14.03 o 6 6 1 2.05 15.65 18.02 o 7 6 1 0.35 -5.34 13.93 o 8 6 1 8.94 -6.35 12.87 o -3 7 1 116.21 85.62 47.84 o -2 7 1 48.63 72.54 26.53 o -1 7 1 94.75 144.33 37.42 o 0 7 1 84.88 54.45 22.74 o 1 7 1 85.52 145.56 37.44 o 2 7 1 54.93 2.15 14.85 o -15 0 2 46.95 15.92 44.63 o -14 0 2 11.85 31.95 20.17 o -13 0 2 26.52 19.68 24.64 o -12 0 2 264.45 333.91 50.37 o -11 0 2 132.74 84.11 37.67 o -10 0 2 461.17 536.49 57.81 o -9 0 2 247.69 245.39 24.51 o -8 0 2 1555.42 1613.63 73.49 o -7 0 2 89.47 80.73 11.35 o -6 0 2 3158.99 3256.88 97.52 o -5 0 2 1262.63 1158.81 48.02 o -4 0 2 948.03 781.51 33.19 o -3 0 2 6.38 10.22 5.75 o -2 0 2 8887.34 7935.44 500.04 o 2 0 2 25573.51 29473.45 508.69 o 3 0 2 4455.24 4255.39 129.05 o 4 0 2 1424.38 1334.32 32.51 o 5 0 2 361.55 294.35 15.91 o 6 0 2 422.66 349.33 19.04 o 7 0 2 952.52 962.45 48.05 o 8 0 2 379.52 374.07 32.02 o 9 0 2 160.29 146.51 28.14 o 10 0 2 117.37 147.47 31.34 o 11 0 2 103.30 106.30 28.43 o 12 0 2 0.86 -16.03 16.03 o 13 0 2 82.20 77.65 58.73 o 14 0 2 79.30 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4.52 13.06 o -9 5 2 7.04 11.58 16.01 o -8 5 2 3.16 3.92 10.22 o -7 5 2 4.74 23.82 11.40 o -6 5 2 0.19 18.17 10.87 o -5 5 2 3.77 20.72 10.23 o -4 5 2 181.55 170.78 20.43 o -3 5 2 0.10 18.32 10.60 o -2 5 2 0.35 -1.20 20.02 o -1 5 2 30.97 34.98 6.60 o 0 5 2 0.92 -4.13 4.13 o 1 5 2 36.55 35.99 7.17 o 2 5 2 4.17 -7.16 9.15 o 3 5 2 8.30 4.69 7.81 o 4 5 2 33.38 17.68 10.15 o 5 5 2 91.79 70.51 13.40 o 6 5 2 91.74 83.40 16.91 o 7 5 2 53.91 47.08 13.73 o 8 5 2 1.53 -10.31 12.47 o 9 5 2 2.55 13.36 23.84 o 10 5 2 20.08 84.51 44.56 o -9 6 2 31.66 -11.25 19.93 o -8 6 2 67.66 59.85 18.84 o -7 6 2 110.28 86.72 17.29 o -6 6 2 309.07 302.85 32.98 o -5 6 2 329.18 313.88 32.49 o -4 6 2 262.61 250.51 32.43 o -3 6 2 251.80 244.85 31.00 o -2 6 2 220.90 209.57 34.18 o -1 6 2 50.20 68.50 19.02 o 0 6 2 48.28 44.61 20.73 o 1 6 2 137.06 153.20 23.42 o 2 6 2 91.94 113.21 25.02 o 3 6 2 104.82 98.25 16.75 o 4 6 2 92.72 106.47 18.84 o 5 6 2 254.12 246.67 29.59 o 6 6 2 207.84 186.53 26.32 o 7 6 2 85.78 75.52 20.36 o 8 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