#------------------------------------------------------------------------------ #$Date: 2022-09-02 04:49:51 +0300 (Fri, 02 Sep 2022) $ #$Revision: 277573 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109027.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_2109027 _cell_angle_alpha 90.000 _cell_angle_beta 100.431 _cell_angle_gamma 90.000 _cell_length_a 9.7872 _cell_length_b 8.4868 _cell_length_c 7.4074 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7539 _cod_data_source_file xk5096new_no_ptmsup2.hkl _cod_data_source_block new_no_ptm _shelx_title ' sample4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.36 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' '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 2 0 0 2641.32 2803.83 117.94 o 4 0 0 1749.19 1659.60 36.74 o 6 0 0 3392.18 3167.74 64.12 o 8 0 0 1.24 5.43 6.40 o 10 0 0 288.12 348.11 42.01 o 12 0 0 20.26 46.16 24.91 o 1 1 0 149.44 141.76 3.13 o 2 1 0 32.61 36.32 2.74 o 3 1 0 7310.18 6265.82 40.09 o 4 1 0 474.57 544.86 17.41 o 5 1 0 219.91 207.35 9.11 o 6 1 0 301.10 307.42 13.16 o 7 1 0 14.05 17.76 4.36 o 8 1 0 20.24 17.71 5.96 o 9 1 0 98.88 94.65 12.72 o 10 1 0 59.66 55.67 10.02 o 11 1 0 1.21 25.83 9.98 o 12 1 0 18.50 19.73 14.52 o 0 2 0 1475.82 1600.94 20.35 o 1 2 0 146.73 152.75 5.54 o 2 2 0 692.02 635.96 10.60 o 3 2 0 115.79 121.77 5.12 o 4 2 0 416.94 417.61 10.59 o 5 2 0 84.45 74.57 5.31 o 6 2 0 361.46 404.66 14.99 o 7 2 0 47.75 44.73 5.96 o 8 2 0 501.36 486.23 28.63 o 9 2 0 86.40 89.86 11.99 o 10 2 0 161.27 138.20 16.81 o 11 2 0 58.88 73.40 22.61 o 12 2 0 0.54 12.19 18.63 o 1 3 0 410.35 348.98 9.45 o 2 3 0 935.46 872.40 15.30 o 3 3 0 2311.55 2040.67 21.58 o 4 3 0 722.41 659.65 13.22 o 5 3 0 361.73 328.55 18.72 o 6 3 0 70.79 73.34 6.73 o 7 3 0 570.57 571.19 23.36 o 8 3 0 113.99 98.44 11.25 o 9 3 0 215.88 181.58 21.04 o 10 3 0 15.75 18.15 8.04 o 11 3 0 204.58 235.49 27.94 o 12 3 0 0.00 8.10 21.06 o 0 4 0 1165.08 1098.12 22.74 o 2 4 0 971.44 916.46 21.77 o 3 4 0 159.95 154.33 7.94 o 4 4 0 393.94 348.45 11.10 o 5 4 0 861.06 881.51 21.45 o 6 4 0 62.63 51.84 6.48 o 7 4 0 191.52 170.31 14.38 o 8 4 0 3.87 7.46 6.11 o 9 4 0 9.17 10.49 6.54 o 10 4 0 1.09 7.71 12.39 o 11 4 0 25.81 50.90 16.25 o 1 5 0 85.60 80.76 5.53 o 2 5 0 0.51 5.68 2.32 o 3 5 0 1010.97 924.85 24.44 o 4 5 0 5.53 7.58 2.56 o 5 5 0 495.72 487.47 20.48 o 6 5 0 15.16 17.59 6.04 o 7 5 0 508.32 506.36 29.14 o 8 5 0 8.29 -7.92 7.92 o 9 5 0 65.77 73.03 14.18 o 10 5 0 21.10 13.82 13.84 o 11 5 0 125.40 218.29 76.99 o 0 6 0 401.61 407.16 34.66 o 1 6 0 88.50 93.84 6.70 o 2 6 0 576.29 583.59 18.82 o 4 6 0 712.10 684.29 23.83 o 5 6 0 40.49 38.89 9.44 o 6 6 0 236.13 225.15 19.37 o 7 6 0 4.05 8.59 6.88 o 8 6 0 327.96 330.24 24.19 o 9 6 0 0.12 0.32 9.56 o 10 6 0 117.01 120.17 25.13 o 1 7 0 31.34 27.58 5.21 o 2 7 0 163.89 179.56 13.18 o 3 7 0 989.95 952.98 30.00 o 4 7 0 1.08 8.22 4.50 o 5 7 0 38.68 40.41 7.29 o 6 7 0 31.12 40.79 8.31 o 7 7 0 0.16 -2.29 7.05 o 8 7 0 29.92 25.91 9.37 o 9 7 0 5.99 12.05 11.15 o 10 7 0 11.74 4.25 24.81 o 0 8 0 1646.63 1683.84 110.30 o 1 8 0 0.03 4.41 5.73 o 2 8 0 0.81 -4.20 5.05 o 3 8 0 81.62 96.74 11.89 o 4 8 0 99.52 102.01 12.90 o 5 8 0 14.73 -0.52 11.95 o 6 8 0 443.52 462.93 32.45 o 7 8 0 10.08 12.39 9.84 o 8 8 0 0.24 0.00 8.61 o 1 9 0 30.18 32.00 7.53 o 2 9 0 30.95 25.93 7.80 o 3 9 0 195.42 210.20 21.57 o 4 9 0 27.45 38.80 11.26 o 5 9 0 2.09 3.66 9.85 o 6 9 0 15.41 20.41 10.11 o 7 9 0 59.48 15.75 30.42 o 0 10 0 85.63 88.54 20.47 o 1 10 0 9.43 -3.60 8.04 o 2 10 0 4.21 3.64 6.75 o 3 10 0 0.13 -4.35 12.76 o 4 10 0 5.58 0.31 14.05 o 5 10 0 0.15 -11.70 15.65 o 1 11 0 161.50 206.67 40.74 o 2 11 0 20.28 24.94 23.05 o -12 0 1 31.81 30.24 12.40 o -10 0 1 14.30 25.05 9.95 o -8 0 1 31.82 21.86 5.63 o -6 0 1 306.26 273.59 13.73 o -4 0 1 1865.91 2084.18 25.68 o -2 0 1 1512.73 1810.39 58.49 o 4 0 1 283.15 274.85 36.39 o 6 0 1 13.23 16.52 14.71 o 8 0 1 2.51 -2.18 49.98 o 10 0 1 106.35 3.17 50.50 o -12 1 1 140.61 161.31 22.70 o -11 1 1 46.15 43.28 10.78 o -10 1 1 2.72 11.03 7.51 o -9 1 1 4.28 -1.45 4.85 o -8 1 1 562.46 538.83 21.06 o -7 1 1 32.67 26.38 4.11 o -6 1 1 427.82 502.12 14.25 o -5 1 1 131.61 124.27 6.47 o -4 1 1 3214.90 3165.54 24.91 o -3 1 1 49.65 52.40 3.48 o -2 1 1 11525.44 11525.92 169.31 o 3 1 1 21.48 9.38 19.90 o 4 1 1 2193.75 2624.20 182.77 o 5 1 1 11.76 9.63 3.29 o 6 1 1 8.17 16.15 7.42 o 7 1 1 340.52 436.36 32.39 o 8 1 1 570.74 929.40 100.58 o 9 1 1 82.32 168.59 28.69 o 10 1 1 85.65 62.37 36.69 o -12 2 1 7.23 -7.99 9.11 o -11 2 1 143.12 137.22 16.84 o -10 2 1 3.73 5.12 4.98 o -9 2 1 61.58 45.40 6.63 o -8 2 1 42.51 45.48 6.34 o -7 2 1 4.82 2.15 3.59 o -6 2 1 394.25 342.29 12.99 o -5 2 1 1550.55 1548.34 31.25 o -4 2 1 36.98 39.22 3.05 o -3 2 1 205.44 226.53 7.29 o -2 2 1 93.44 88.62 5.78 o -1 2 1 2601.36 2719.11 39.60 o 0 2 1 7.24 1.26 3.18 o 1 2 1 3569.38 2819.98 235.91 o 2 2 1 144.78 98.64 21.71 o 3 2 1 1008.59 918.67 80.81 o 4 2 1 373.22 415.15 51.55 o 5 2 1 859.55 950.79 45.34 o 6 2 1 68.64 76.21 12.51 o 7 2 1 334.73 369.31 29.00 o 8 2 1 7.81 10.24 8.71 o 9 2 1 46.94 49.08 20.15 o 10 2 1 11.33 22.30 15.20 o -12 3 1 75.86 75.44 28.64 o -11 3 1 93.10 80.74 14.53 o -10 3 1 131.73 116.17 14.84 o -9 3 1 158.39 150.43 15.69 o -8 3 1 0.07 -3.94 3.94 o -7 3 1 15.17 13.13 4.84 o -6 3 1 224.83 231.38 11.95 o -5 3 1 10.99 11.10 2.60 o -4 3 1 195.20 193.37 9.13 o -3 3 1 221.80 227.73 9.13 o -2 3 1 2719.01 2783.50 32.92 o -1 3 1 345.10 369.73 14.07 o 0 3 1 8.30 10.68 2.36 o 1 3 1 2126.80 2244.55 42.17 o 2 3 1 415.74 451.77 16.75 o 3 3 1 694.59 745.22 21.15 o 4 3 1 11.83 11.63 3.59 o 5 3 1 224.38 237.46 14.41 o 6 3 1 471.93 532.09 25.74 o 7 3 1 392.96 452.34 31.07 o 8 3 1 27.88 33.16 10.29 o 9 3 1 152.98 128.69 40.94 o 10 3 1 0.58 4.22 15.27 o -12 4 1 3.69 -2.74 17.91 o -11 4 1 96.30 66.86 16.06 o -10 4 1 7.43 7.46 10.94 o -9 4 1 642.51 614.02 33.42 o -8 4 1 117.57 119.71 11.64 o -7 4 1 626.20 642.65 25.74 o -6 4 1 277.16 256.80 15.39 o -5 4 1 7.98 12.10 3.30 o -4 4 1 397.58 372.12 15.18 o -3 4 1 70.65 67.45 5.41 o -2 4 1 246.12 241.99 9.78 o -1 4 1 2274.78 2251.06 39.21 o 0 4 1 84.41 97.99 7.13 o 1 4 1 3.35 3.01 2.15 o 2 4 1 0.40 -1.64 2.19 o 3 4 1 898.73 906.63 24.23 o 4 4 1 30.25 31.74 4.33 o 5 4 1 1904.67 1936.85 34.94 o 6 4 1 47.55 37.25 10.33 o 7 4 1 225.36 225.98 25.52 o 8 4 1 0.04 7.67 9.33 o 9 4 1 568.75 372.25 106.77 o 10 4 1 3.07 -22.25 22.25 o -11 5 1 40.85 32.26 24.59 o -10 5 1 82.67 59.84 15.43 o -9 5 1 61.55 76.76 13.23 o -8 5 1 10.57 8.46 8.24 o -7 5 1 33.27 41.11 8.32 o -6 5 1 145.66 148.94 13.65 o -5 5 1 100.88 99.64 9.04 o -4 5 1 357.90 328.50 19.03 o -3 5 1 371.92 367.75 14.10 o -2 5 1 10.13 7.86 2.62 o -1 5 1 12.21 13.57 2.71 o 0 5 1 1345.53 1429.52 23.95 o 1 5 1 342.02 350.09 16.49 o 2 5 1 876.03 887.55 17.72 o 3 5 1 45.29 57.30 6.61 o 4 5 1 109.96 117.60 10.71 o 5 5 1 34.93 39.89 5.86 o 6 5 1 682.13 692.16 98.25 o 7 5 1 56.27 24.47 17.08 o 8 5 1 65.09 60.07 16.74 o 9 5 1 28.04 9.08 19.31 o 10 5 1 0.63 -6.38 25.99 o -10 6 1 3.09 0.52 13.44 o -9 6 1 141.73 147.89 19.06 o -8 6 1 7.55 12.62 7.61 o -7 6 1 71.67 74.10 11.23 o -6 6 1 11.30 5.95 5.22 o -5 6 1 833.26 797.09 29.06 o -4 6 1 13.65 6.10 3.66 o -3 6 1 156.72 158.18 10.42 o -2 6 1 86.70 89.55 7.70 o -1 6 1 1594.91 1569.99 32.48 o 0 6 1 64.83 60.71 6.90 o 1 6 1 1120.67 1074.95 27.81 o 2 6 1 23.52 24.17 4.75 o 3 6 1 35.06 28.61 4.86 o 4 6 1 114.13 127.82 11.53 o 5 6 1 592.51 580.51 27.82 o 6 6 1 4.05 4.66 6.54 o 7 6 1 48.31 32.41 15.40 o 8 6 1 10.40 30.16 11.56 o 9 6 1 0.40 -17.91 17.91 o -10 7 1 18.67 33.58 21.17 o -9 7 1 2.32 12.49 8.35 o -8 7 1 307.53 326.47 25.97 o -7 7 1 77.17 75.62 12.09 o -6 7 1 219.40 216.23 18.76 o -5 7 1 7.32 4.29 4.66 o -4 7 1 373.76 399.49 20.88 o -3 7 1 55.52 50.93 6.14 o -2 7 1 698.63 662.12 26.44 o -1 7 1 79.41 84.97 10.68 o 0 7 1 49.82 50.60 6.07 o 1 7 1 124.08 137.59 13.02 o 2 7 1 1196.92 1114.32 33.78 o 3 7 1 153.06 160.97 12.99 o 4 7 1 247.13 260.40 20.00 o 5 7 1 93.06 102.81 13.03 o 6 7 1 69.93 71.58 12.87 o 7 7 1 0.23 -0.40 8.04 o -9 8 1 7.71 7.13 17.26 o -8 8 1 53.07 60.54 13.36 o -7 8 1 2.09 2.44 8.63 o -6 8 1 52.82 58.54 11.54 o -5 8 1 12.32 2.92 5.34 o -4 8 1 42.29 55.66 9.60 o -3 8 1 12.03 13.30 5.75 o -2 8 1 9.21 -4.10 6.23 o -1 8 1 99.24 89.37 10.87 o 0 8 1 71.86 60.94 8.73 o 1 8 1 42.70 36.86 6.67 o 2 8 1 57.16 55.21 8.99 o 3 8 1 42.68 33.17 7.95 o 4 8 1 69.08 81.79 14.32 o 5 8 1 12.07 3.58 8.67 o 6 8 1 35.16 35.08 9.71 o 7 8 1 0.01 -3.55 9.87 o -7 9 1 16.78 10.95 15.27 o -6 9 1 38.05 19.77 11.66 o -5 9 1 0.65 8.67 9.51 o -4 9 1 183.85 220.92 27.74 o -3 9 1 5.25 1.99 7.25 o -2 9 1 455.42 487.59 32.55 o -1 9 1 45.76 35.72 8.59 o 0 9 1 4.95 5.39 7.31 o 1 9 1 1.83 1.29 8.41 o 2 9 1 288.90 330.12 26.91 o 3 9 1 3.73 14.55 7.24 o 4 9 1 95.05 108.91 19.20 o 5 9 1 0.00 1.46 11.76 o 6 9 1 3.31 -6.30 17.34 o 7 9 1 19.99 23.33 31.20 o -5 10 1 458.67 521.70 72.75 o -4 10 1 2.32 2.81 19.53 o 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49.40 14.09 o -10 3 2 64.19 84.64 14.96 o -9 3 2 94.98 106.17 14.68 o -8 3 2 72.83 86.02 10.65 o -7 3 2 267.48 302.76 17.32 o -6 3 2 61.96 71.90 7.66 o -5 3 2 21.49 16.66 4.33 o -4 3 2 148.66 139.90 11.18 o -12 4 2 2.25 19.00 26.56 o -11 4 2 27.57 25.21 8.89 o -10 4 2 4.75 8.11 14.79 o -9 4 2 192.55 236.09 21.93 o -8 4 2 7.50 5.72 4.94 o -7 4 2 356.50 397.95 21.07 o -6 4 2 13.51 21.38 5.55 o -5 4 2 21.11 16.77 3.62 o -4 4 2 89.13 79.03 8.20 o -3 4 2 181.57 200.21 16.20 o -2 4 2 0.75 1.16 3.69 o -1 4 2 38.14 17.61 15.91 o -11 5 2 82.04 143.06 40.53 o -10 5 2 0.29 1.20 11.44 o -9 5 2 156.45 157.95 19.04 o -8 5 2 4.04 -6.77 6.77 o -7 5 2 319.93 303.41 20.06 o -6 5 2 8.81 12.03 5.89 o -5 5 2 554.54 636.52 24.98 o -4 5 2 48.41 53.83 7.37 o -3 5 2 972.88 983.48 36.24 o -2 5 2 28.13 27.66 6.12 o -1 5 2 45.24 40.22 7.95 o 0 5 2 125.59 32.48 31.31 o 2 5 2 21.82 -5.05 12.25 o -10 6 2 65.43 47.49 14.36 o -9 6 2 0.19 -2.99 8.01 o -8 6 2 131.31 122.06 14.53 o -7 6 2 23.93 26.64 6.84 o -6 6 2 198.53 196.26 16.63 o -5 6 2 48.72 47.29 8.36 o -4 6 2 0.12 -4.77 4.77 o -3 6 2 1.06 5.46 6.89 o -2 6 2 720.41 772.14 40.88 o -1 6 2 173.11 206.17 15.85 o 0 6 2 783.67 677.48 57.04 o 1 6 2 137.33 58.56 29.49 o 3 6 2 14.72 4.61 10.58 o -10 7 2 26.93 94.83 53.63 o -9 7 2 0.24 16.56 12.15 o -8 7 2 0.02 8.03 10.60 o -7 7 2 539.16 613.24 36.02 o -6 7 2 40.69 56.50 8.72 o -5 7 2 153.43 168.03 18.33 o -4 7 2 15.29 7.93 6.15 o -3 7 2 667.61 794.85 41.36 o -2 7 2 2.02 8.75 5.92 o -1 7 2 663.67 717.29 38.82 o 0 7 2 1.11 -5.30 5.30 o 1 7 2 53.50 33.18 12.75 o 2 7 2 14.27 18.14 6.19 o 4 7 2 26.12 0.05 12.72 o -8 8 2 28.82 29.77 13.38 o -7 8 2 0.77 0.18 10.18 o -6 8 2 292.05 296.12 29.75 o -5 8 2 17.15 22.69 9.30 o -4 8 2 811.70 958.93 46.14 o -3 8 2 22.93 13.19 7.35 o -2 8 2 143.87 182.14 22.73 o -1 8 2 114.68 77.06 34.76 o 0 8 2 825.46 814.93 39.87 o 1 8 2 16.74 9.51 6.36 o 2 8 2 68.79 34.59 14.48 o 3 8 2 1.89 -0.57 9.37 o -7 9 2 126.61 146.16 47.48 o -6 9 2 4.17 -0.99 9.63 o -5 9 2 1.06 -8.07 8.07 o -4 9 2 85.20 111.35 21.40 o -3 9 2 114.06 128.87 22.25 o -2 9 2 23.69 27.75 11.03 o -1 9 2 150.28 184.84 25.11 o 0 9 2 9.53 9.07 7.35 o 1 9 2 1.15 1.92 10.76 o 2 9 2 2.74 -4.17 8.17 o -5 10 2 2.51 9.16 16.47 o -3 10 2 10.91 40.77 14.60 o -2 10 2 103.80 80.99 20.18 o -1 10 2 9.58 15.42 9.55 o 0 10 2 84.52 35.58 28.82 o 1 10 2 43.57 13.59 33.05 o 2 10 2 0.82 19.10 32.55 o -12 0 3 1.82 49.05 51.57 o -10 0 3 3.47 30.08 30.42 o -8 0 3 101.40 177.36 55.73 o -12 1 3 121.38 56.60 39.60 o -11 1 3 6.92 2.49 16.87 o -10 1 3 0.02 -6.48 17.82 o -9 1 3 5.34 6.15 9.64 o -8 1 3 1170.26 293.26 315.90 o -7 1 3 39.76 15.59 19.51 o -12 2 3 3.74 8.37 59.55 o -11 2 3 146.45 51.42 36.88 o -10 2 3 42.98 38.95 14.62 o -9 2 3 370.01 393.87 46.69 o -8 2 3 75.06 135.69 35.90 o -7 2 3 10.77 5.44 5.68 o -11 3 3 119.55 151.02 27.92 o -10 3 3 14.11 37.42 26.00 o -9 3 3 45.66 104.32 23.98 o -8 3 3 23.49 37.32 10.70 o -7 3 3 145.62 104.59 47.75 o -11 4 3 323.57 416.04 76.09 o -10 4 3 4.47 14.71 9.89 o -9 4 3 19.44 15.68 9.65 o -8 4 3 19.97 14.23 9.91 o -7 4 3 121.94 59.17 31.55 o -6 4 3 14.07 0.04 12.04 o -10 5 3 40.57 9.88 15.91 o -9 5 3 0.25 -5.34 11.48 o -8 5 3 58.91 27.83 11.84 o -7 5 3 3.88 4.59 7.77 o -6 5 3 1.91 -0.31 5.25 o -10 6 3 16.12 19.06 27.64 o -9 6 3 174.08 167.75 43.56 o -8 6 3 29.24 13.98 10.08 o -7 6 3 18.97 11.74 8.22 o -6 6 3 13.60 -7.85 9.00 o -9 7 3 30.59 30.61 21.25 o -8 7 3 283.63 74.79 68.95 o -5 7 3 10.77 -5.26 6.51 o -8 8 3 36.20 26.13 24.35 o -7 8 3 0.55 -10.15 10.15 o -6 8 3 0.05 0.75 8.16 o -5 8 3 25.70 1.42 7.78 o