#------------------------------------------------------------------------------ #$Date: 2022-07-30 04:57:23 +0300 (Sat, 30 Jul 2022) $ #$Revision: 277012 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244139.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_2244139 _cell_angle_alpha 90.000 _cell_angle_beta 97.042 _cell_angle_gamma 90.000 _cell_length_a 14.5241 _cell_length_b 10.0718 _cell_length_c 13.2710 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8086 _cod_data_source_file tx2052Isup2.hkl _cod_data_source_block I _shelx_title ' SKM-352 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.37 _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 2056.75 1785.44 46.81 o 3 0 0 3029.90 2695.84 54.19 o 4 0 0 162.30 146.39 3.18 o 5 0 0 1239.93 1182.89 18.06 o 6 0 0 515.98 536.97 9.39 o 7 0 0 3006.14 3106.89 62.23 o 8 0 0 3467.85 3505.95 51.46 o 9 0 0 293.14 259.38 6.08 o 10 0 0 83.29 64.83 2.36 o 11 0 0 2513.32 2317.04 24.85 o 12 0 0 1642.48 1440.34 15.51 o 13 0 0 157.42 173.41 3.90 o 14 0 0 153.37 167.04 5.38 o 15 0 0 5.93 7.64 1.56 o 16 0 0 40.88 38.68 2.60 o 17 0 0 4.36 2.79 0.92 o 2 1 0 4.07 13.68 0.62 o 3 1 0 1271.60 1222.54 13.65 o 4 1 0 324.15 279.30 3.64 o 5 1 0 83.85 65.87 1.54 o 6 1 0 956.43 935.57 10.64 o 7 1 0 302.71 343.22 4.96 o 8 1 0 1596.50 1568.70 20.61 o 9 1 0 165.28 180.39 3.82 o 10 1 0 0.05 0.78 0.72 o 11 1 0 338.99 326.47 3.59 o 12 1 0 554.17 546.97 5.83 o 13 1 0 19.56 24.73 1.43 o 14 1 0 198.78 194.07 3.46 o 15 1 0 288.57 283.98 4.55 o 16 1 0 83.98 79.66 2.61 o 17 1 0 49.44 52.29 1.72 o 0 2 0 1517.36 1338.22 22.46 o 4 2 0 1816.57 1700.42 19.01 o 5 2 0 1.62 1.32 0.54 o 6 2 0 103.04 67.95 1.78 o 7 2 0 1622.84 1762.84 18.36 o 8 2 0 147.47 156.88 3.16 o 9 2 0 5.08 5.36 0.96 o 10 2 0 1542.21 1475.14 13.00 o 11 2 0 167.60 145.58 2.44 o 12 2 0 78.32 83.25 2.66 o 13 2 0 71.22 63.53 1.77 o 14 2 0 19.12 16.28 1.16 o 15 2 0 95.38 93.02 2.07 o 16 2 0 123.66 122.06 2.80 o 17 2 0 148.53 146.51 5.47 o 1 3 0 1182.99 1177.10 13.36 o 2 3 0 1268.41 1213.83 16.37 o 3 3 0 4186.02 4263.62 49.64 o 4 3 0 2343.08 2272.48 23.68 o 5 3 0 971.33 963.80 14.00 o 6 3 0 612.78 570.27 15.38 o 7 3 0 3.47 9.16 1.12 o 8 3 0 343.40 372.16 5.76 o 9 3 0 23.63 28.77 1.30 o 10 3 0 0.14 -0.38 0.73 o 11 3 0 87.22 85.47 2.13 o 12 3 0 36.85 31.12 1.45 o 13 3 0 1.14 -0.01 0.71 o 14 3 0 19.61 20.12 1.20 o 15 3 0 3.40 2.77 0.84 o 16 3 0 0.00 1.45 0.82 o 17 3 0 18.30 18.39 2.17 o 0 4 0 819.95 863.37 13.62 o 1 4 0 43.67 30.60 1.06 o 2 4 0 254.70 279.34 4.25 o 3 4 0 1.73 2.46 0.85 o 4 4 0 70.49 66.93 2.46 o 5 4 0 47.85 79.16 2.33 o 6 4 0 210.14 188.45 4.06 o 7 4 0 3.37 4.91 1.14 o 8 4 0 22.59 19.60 1.28 o 9 4 0 278.06 300.15 3.80 o 10 4 0 32.27 38.75 1.40 o 11 4 0 165.00 155.99 2.62 o 12 4 0 19.58 25.11 1.33 o 13 4 0 6.35 6.69 0.94 o 14 4 0 146.74 145.66 2.37 o 15 4 0 1.76 1.36 0.69 o 16 4 0 37.43 42.98 1.68 o 1 5 0 162.42 147.75 2.69 o 2 5 0 1468.85 1450.39 15.85 o 3 5 0 321.89 335.81 4.89 o 4 5 0 74.25 69.61 2.02 o 5 5 0 0.75 1.39 0.89 o 6 5 0 23.91 36.20 1.77 o 7 5 0 0.71 1.05 0.73 o 8 5 0 212.08 216.65 3.26 o 9 5 0 303.19 310.57 3.53 o 10 5 0 105.23 107.24 2.16 o 11 5 0 14.30 18.36 1.27 o 12 5 0 10.89 11.38 1.01 o 13 5 0 18.47 21.23 1.21 o 14 5 0 1.09 2.16 0.68 o 15 5 0 21.59 20.45 1.57 o 16 5 0 54.97 52.06 2.18 o 0 6 0 503.84 439.49 7.52 o 1 6 0 74.50 73.83 1.95 o 2 6 0 20.00 14.01 1.10 o 3 6 0 69.97 64.70 2.18 o 4 6 0 528.08 480.10 7.18 o 5 6 0 12.66 11.52 0.90 o 6 6 0 0.40 0.46 0.68 o 7 6 0 96.75 92.49 1.94 o 8 6 0 1.92 2.90 0.79 o 9 6 0 59.49 53.99 1.77 o 10 6 0 2.16 1.08 0.77 o 11 6 0 14.98 12.49 1.02 o 12 6 0 0.18 -0.64 0.64 o 13 6 0 11.62 10.73 0.90 o 14 6 0 0.18 1.34 0.64 o 15 6 0 15.05 14.32 1.90 o 1 7 0 12.00 6.73 0.85 o 2 7 0 380.18 365.03 4.87 o 3 7 0 181.42 190.48 2.81 o 4 7 0 19.11 21.68 1.07 o 5 7 0 38.73 47.44 1.55 o 6 7 0 1.27 2.53 0.71 o 7 7 0 107.38 103.88 2.16 o 8 7 0 64.01 65.60 1.77 o 9 7 0 399.07 382.71 4.49 o 10 7 0 28.82 29.73 1.61 o 11 7 0 28.39 30.67 1.27 o 12 7 0 0.00 0.63 0.62 o 13 7 0 15.15 14.58 1.30 o 14 7 0 0.73 2.38 0.96 o 0 8 0 69.23 88.72 2.77 o 1 8 0 114.98 110.17 2.11 o 2 8 0 145.22 134.34 2.30 o 3 8 0 21.78 16.97 1.04 o 4 8 0 154.18 137.85 3.15 o 5 8 0 66.38 65.31 1.98 o 6 8 0 6.21 7.12 0.89 o 7 8 0 6.27 9.01 0.93 o 8 8 0 151.25 155.32 2.72 o 9 8 0 15.50 14.61 1.00 o 10 8 0 58.73 54.29 1.53 o 11 8 0 1.99 3.31 0.79 o 12 8 0 7.17 4.99 0.71 o 13 8 0 2.48 1.94 0.70 o 1 9 0 187.02 185.08 2.64 o 2 9 0 64.67 56.37 1.62 o 3 9 0 14.63 13.17 0.94 o 4 9 0 369.03 385.24 4.75 o 5 9 0 0.47 -0.54 0.67 o 6 9 0 122.82 122.80 2.84 o 7 9 0 263.96 281.91 4.16 o 8 9 0 2.72 1.75 0.70 o 9 9 0 40.98 43.76 1.50 o 10 9 0 38.15 41.55 2.30 o 11 9 0 106.56 122.27 2.92 o 12 9 0 9.81 7.00 0.94 o 0 10 0 37.60 39.61 2.15 o 1 10 0 0.37 -0.41 0.75 o 2 10 0 15.30 18.08 0.96 o 3 10 0 9.30 9.96 0.84 o 4 10 0 102.99 102.73 2.17 o 5 10 0 105.59 105.15 2.15 o 6 10 0 171.93 195.54 3.12 o 7 10 0 15.50 13.25 1.08 o 8 10 0 0.13 0.66 0.52 o 9 10 0 18.51 21.92 1.01 o 10 10 0 1.87 1.88 0.51 o 1 11 0 16.70 13.98 0.87 o 2 11 0 0.34 -0.11 0.58 o 3 11 0 136.40 140.00 2.64 o 4 11 0 0.21 0.97 0.66 o 5 11 0 75.28 89.71 1.94 o 6 11 0 46.69 47.59 1.39 o 7 11 0 72.85 89.33 1.73 o 8 11 0 0.04 0.68 0.52 o 0 12 0 24.13 20.13 3.06 o 1 12 0 15.42 13.12 1.89 o 2 12 0 0.63 2.13 0.90 o 3 12 0 16.35 14.48 1.61 o 4 12 0 96.83 103.42 2.48 o -17 1 1 29.80 26.09 1.77 o -16 1 1 26.37 25.50 1.62 o -15 1 1 236.54 211.75 4.64 o -14 1 1 200.48 199.10 4.40 o -13 1 1 33.41 34.50 1.25 o -12 1 1 115.46 109.00 1.81 o -11 1 1 104.99 89.19 1.75 o -10 1 1 126.02 125.62 2.24 o -9 1 1 56.03 52.11 1.95 o -8 1 1 912.35 1007.39 13.51 o -7 1 1 618.10 642.52 10.18 o -6 1 1 868.51 835.43 11.12 o -5 1 1 28.38 25.94 1.36 o -3 1 1 2490.39 2346.70 50.79 o -1 1 1 58.98 74.10 3.24 o 0 1 1 1073.32 1002.27 12.89 o 2 1 1 3048.57 2712.86 76.79 o 3 1 1 1091.71 1087.20 12.91 o 4 1 1 161.24 205.31 2.96 o 5 1 1 57.10 54.06 1.45 o 6 1 1 208.80 256.25 3.90 o 7 1 1 1742.37 1653.19 18.14 o 8 1 1 356.72 372.74 5.63 o 9 1 1 63.50 76.93 3.19 o 10 1 1 36.31 31.77 1.48 o 11 1 1 46.14 42.32 1.47 o 12 1 1 153.64 136.53 2.67 o 13 1 1 44.75 42.12 1.67 o 14 1 1 6.23 7.83 1.08 o 15 1 1 3.60 2.05 0.83 o 16 1 1 68.41 68.47 2.53 o 17 1 1 0.12 -0.59 0.61 o -17 2 1 0.07 -0.60 0.60 o -16 2 1 17.48 18.84 1.69 o -15 2 1 122.91 116.34 2.52 o -14 2 1 438.87 421.58 5.78 o -13 2 1 12.85 11.51 0.97 o -12 2 1 0.20 -0.03 0.74 o -11 2 1 1079.85 1053.77 8.11 o -10 2 1 64.00 81.92 2.01 o -9 2 1 244.84 251.06 4.46 o -8 2 1 0.03 0.97 0.87 o -7 2 1 0.39 0.44 0.75 o -6 2 1 283.35 335.52 10.01 o -5 2 1 119.79 148.21 4.90 o -4 2 1 11.23 11.50 1.31 o -3 2 1 2.33 0.82 0.67 o -1 2 1 24.07 24.56 0.94 o 1 2 1 4507.67 4349.35 122.37 o 3 2 1 5302.38 5164.25 84.11 o 4 2 1 1291.45 1293.74 13.86 o 5 2 1 369.27 359.37 4.84 o 6 2 1 504.63 483.76 6.34 o 7 2 1 45.99 50.71 1.65 o 8 2 1 304.06 343.55 4.84 o 9 2 1 2716.89 2746.02 31.22 o 10 2 1 119.76 129.82 2.31 o 11 2 1 306.96 291.73 3.69 o 12 2 1 15.49 18.82 1.29 o 13 2 1 0.57 0.90 0.76 o 14 2 1 47.11 47.80 1.68 o 15 2 1 135.20 148.41 2.98 o 16 2 1 0.37 1.91 0.77 o 17 2 1 1.40 2.48 0.92 o -17 3 1 0.01 0.59 0.70 o -16 3 1 27.47 32.10 1.44 o -15 3 1 57.26 58.19 1.80 o -14 3 1 89.34 88.91 2.10 o -13 3 1 10.61 18.28 1.14 o -12 3 1 196.87 198.18 2.98 o -11 3 1 131.68 113.26 1.95 o -10 3 1 3.28 2.30 0.69 o -9 3 1 23.19 21.27 1.17 o -8 3 1 43.59 38.65 1.86 o -7 3 1 388.28 390.22 5.72 o -6 3 1 224.46 281.06 5.97 o -5 3 1 5225.75 5055.57 104.20 o -4 3 1 52.63 46.30 1.81 o -3 3 1 406.75 441.97 6.91 o -2 3 1 613.82 589.50 9.60 o -1 3 1 2866.97 2678.15 31.47 o 0 3 1 69.66 80.68 1.62 o 3 3 1 7479.28 7136.61 142.06 o 4 3 1 56.89 65.39 1.65 o 5 3 1 498.71 484.62 6.28 o 6 3 1 762.80 851.60 10.15 o 7 3 1 1672.94 1676.93 18.00 o 8 3 1 38.45 37.71 1.82 o 9 3 1 19.68 22.72 1.40 o 10 3 1 21.88 30.11 1.31 o 11 3 1 24.62 27.06 1.25 o 12 3 1 12.84 14.11 1.08 o 13 3 1 237.68 233.96 3.56 o 14 3 1 18.91 14.82 0.99 o 15 3 1 13.99 17.58 1.78 o 16 3 1 10.72 9.45 1.04 o 17 3 1 8.32 14.15 2.05 o -16 4 1 28.33 23.65 1.14 o -15 4 1 19.26 15.88 1.08 o -14 4 1 107.31 114.02 2.28 o -13 4 1 129.24 120.22 2.27 o -12 4 1 276.92 243.96 3.29 o -11 4 1 323.08 306.25 4.55 o -10 4 1 22.23 25.39 1.26 o -9 4 1 572.89 525.42 5.01 o -8 4 1 35.77 39.33 1.58 o -7 4 1 719.53 715.20 10.24 o -6 4 1 272.17 239.34 6.41 o -5 4 1 160.98 178.63 3.75 o -4 4 1 227.10 185.44 5.46 o -3 4 1 60.35 63.66 2.11 o -2 4 1 520.70 507.20 7.26 o -1 4 1 7.75 4.29 0.65 o 0 4 1 207.49 182.01 2.82 o 1 4 1 685.31 706.24 8.13 o 2 4 1 87.24 74.40 1.87 o 3 4 1 5.77 16.53 0.90 o 4 4 1 1906.43 1829.06 19.59 o 5 4 1 124.31 103.57 2.08 o 6 4 1 807.84 792.00 8.97 o 7 4 1 53.07 55.36 2.02 o 8 4 1 0.18 0.35 0.76 o 9 4 1 8.48 6.64 0.93 o 10 4 1 0.20 0.35 0.77 o 11 4 1 95.86 95.27 2.27 o 12 4 1 249.36 265.13 3.51 o 13 4 1 7.48 9.48 0.95 o 14 4 1 4.69 4.21 0.73 o 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0.78 0.64 o -12 6 1 45.85 51.90 1.75 o -11 6 1 5.87 4.11 0.80 o -10 6 1 16.62 15.65 1.04 o -9 6 1 48.84 49.00 1.59 o -8 6 1 180.51 176.15 2.46 o -7 6 1 58.92 57.04 1.61 o -6 6 1 834.89 841.65 7.86 o -5 6 1 207.04 183.90 2.53 o -4 6 1 303.35 247.10 4.03 o -3 6 1 0.85 -0.65 0.65 o -2 6 1 133.82 128.88 3.29 o -1 6 1 637.76 658.38 8.24 o 0 6 1 24.01 23.37 1.26 o 1 6 1 1.22 3.00 0.70 o 2 6 1 205.91 193.90 3.07 o 3 6 1 377.65 402.27 5.74 o 4 6 1 324.29 299.61 7.89 o 5 6 1 762.25 730.86 7.66 o 6 6 1 3.47 12.19 1.13 o 7 6 1 183.93 178.64 2.75 o 8 6 1 40.88 37.27 1.44 o 9 6 1 138.56 135.49 2.41 o 10 6 1 55.80 54.63 1.70 o 11 6 1 3.60 3.16 0.87 o 12 6 1 8.90 7.81 0.89 o 13 6 1 26.60 29.89 1.43 o 14 6 1 77.31 86.73 2.26 o 15 6 1 24.01 29.46 3.81 o -14 7 1 44.70 43.14 2.25 o -13 7 1 61.25 66.61 1.94 o -12 7 1 0.74 -0.34 0.60 o -11 7 1 30.28 28.58 1.22 o -10 7 1 41.66 41.81 1.79 o -9 7 1 32.09 37.22 1.47 o -8 7 1 275.40 287.07 3.57 o -7 7 1 1.93 4.57 0.88 o -6 7 1 69.60 75.34 1.59 o -5 7 1 64.45 56.91 1.84 o -4 7 1 24.21 25.20 1.13 o -3 7 1 91.66 81.17 1.76 o -2 7 1 412.77 391.26 4.70 o -1 7 1 7.20 6.63 0.81 o 0 7 1 1.04 0.84 0.98 o 1 7 1 442.45 390.01 4.36 o 2 7 1 219.48 183.45 3.55 o 3 7 1 111.55 111.32 2.20 o 4 7 1 253.73 236.12 3.14 o 5 7 1 67.69 63.23 1.71 o 6 7 1 1278.62 1279.60 12.14 o 7 7 1 3.83 5.77 0.92 o 8 7 1 84.30 81.93 2.00 o 9 7 1 327.59 320.18 3.87 o 10 7 1 18.49 19.00 1.21 o 11 7 1 8.78 7.47 0.83 o 12 7 1 10.22 8.39 0.80 o 13 7 1 213.94 227.57 4.62 o 14 7 1 79.65 67.69 2.07 o -13 8 1 8.81 7.60 1.57 o -12 8 1 30.66 33.14 1.59 o -11 8 1 38.29 37.48 1.35 o -10 8 1 0.76 0.56 0.71 o -9 8 1 8.44 9.92 0.90 o -8 8 1 1.49 1.03 0.76 o -7 8 1 58.21 58.51 1.64 o -6 8 1 305.72 288.88 4.02 o -5 8 1 4.63 1.81 0.79 o -4 8 1 672.98 657.10 8.63 o -3 8 1 41.89 35.31 1.34 o -2 8 1 0.00 -0.65 0.65 o -1 8 1 3.23 4.25 0.82 o 0 8 1 88.57 81.26 1.69 o 1 8 1 331.66 314.92 3.83 o 2 8 1 2.26 3.39 0.78 o 3 8 1 0.00 -0.01 0.80 o 4 8 1 238.79 235.77 3.53 o 5 8 1 193.03 195.39 2.96 o 6 8 1 9.37 13.62 0.99 o 7 8 1 30.17 28.53 1.27 o 8 8 1 7.37 6.97 0.97 o 9 8 1 4.93 4.33 0.77 o 10 8 1 24.35 28.66 1.26 o 11 8 1 0.13 1.12 0.67 o 12 8 1 31.41 37.75 1.43 o 13 8 1 47.79 42.41 1.55 o -12 9 1 26.25 27.26 2.77 o -11 9 1 3.42 3.57 0.64 o -10 9 1 94.15 97.56 2.16 o -9 9 1 5.47 5.59 0.74 o -8 9 1 6.90 7.86 0.88 o -7 9 1 1.60 2.46 0.74 o -6 9 1 12.06 12.85 1.00 o -5 9 1 8.46 8.22 0.82 o -4 9 1 94.28 90.53 1.89 o -3 9 1 0.64 1.30 0.67 o -2 9 1 4.85 6.41 0.76 o -1 9 1 46.60 41.58 1.48 o 0 9 1 0.17 0.05 0.67 o 1 9 1 12.68 12.69 0.92 o 2 9 1 87.20 93.96 2.02 o 3 9 1 28.87 27.40 1.29 o 4 9 1 106.97 118.31 2.18 o 5 9 1 177.11 189.99 2.90 o 6 9 1 305.99 282.44 4.50 o 7 9 1 575.91 604.21 6.18 o 8 9 1 0.40 -0.59 0.59 o 9 9 1 0.06 -0.56 0.56 o 10 9 1 15.21 13.76 0.98 o 11 9 1 42.16 47.36 1.88 o 12 9 1 0.03 -0.49 0.49 o -10 10 1 23.19 23.11 1.50 o -9 10 1 26.52 28.01 1.33 o -8 10 1 1.20 0.44 0.56 o -7 10 1 15.64 15.04 1.21 o -6 10 1 40.55 39.21 1.40 o -5 10 1 0.90 0.19 0.67 o -4 10 1 47.83 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