#------------------------------------------------------------------------------ #$Date: 2020-08-14 07:43:26 +0300 (Fri, 14 Aug 2020) $ #$Revision: 255313 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022230.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_2022230 _cell_angle_alpha 105.446 _cell_angle_beta 99.763 _cell_angle_gamma 97.204 _cell_length_a 8.7465 _cell_length_b 9.9436 _cell_length_c 11.1116 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file sk3755VIsup7.hkl _cod_data_source_block VI _shelx_title ' 77cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 34.11 46.26 0.89 o 2 0 0 1219.18 1123.96 7.67 o 3 0 0 737.90 758.17 4.62 o 4 0 0 94.15 98.43 1.87 o 5 0 0 64.29 73.14 1.73 o 6 0 0 0.34 3.24 0.52 o 7 0 0 1.56 3.17 0.52 o 8 0 0 3.42 2.66 0.69 o 9 0 0 284.22 304.33 5.36 o 10 0 0 11.29 12.58 2.25 o 11 0 0 43.06 39.45 3.80 o -11 1 0 106.51 120.61 5.22 o -10 1 0 175.80 195.68 5.55 o -9 1 0 0.17 -0.41 0.77 o -8 1 0 5.04 5.59 0.73 o -7 1 0 84.68 94.32 2.35 o -6 1 0 5.26 5.17 0.57 o -5 1 0 293.49 321.23 3.13 o -4 1 0 428.43 435.54 3.62 o -3 1 0 231.36 225.48 2.50 o -2 1 0 1994.81 1890.92 9.09 o -1 1 0 2081.78 2038.77 42.29 o 0 1 0 566.00 611.77 9.76 o 1 1 0 2108.61 2006.30 15.45 o 2 1 0 725.49 752.43 4.53 o 3 1 0 106.86 106.42 1.67 o 4 1 0 103.16 93.50 1.58 o 5 1 0 63.51 71.33 1.46 o 6 1 0 153.88 148.25 2.61 o 7 1 0 71.22 62.98 1.99 o 8 1 0 125.04 125.11 3.21 o 9 1 0 114.93 121.28 3.48 o 10 1 0 3.29 4.29 1.44 o 11 1 0 95.73 94.02 4.55 o -11 2 0 2.81 -0.03 1.01 o -10 2 0 3.02 0.58 0.98 o -9 2 0 2.58 0.10 0.71 o -8 2 0 235.87 243.79 4.42 o -7 2 0 155.94 158.29 2.91 o -6 2 0 673.19 772.34 6.09 o -5 2 0 36.46 45.74 1.43 o -4 2 0 260.00 214.35 2.79 o -3 2 0 97.11 79.40 1.37 o -2 2 0 829.64 844.61 4.43 o -1 2 0 511.08 476.20 3.09 o 0 2 0 323.10 337.63 2.65 o 1 2 0 709.83 657.55 3.80 o 2 2 0 0.49 1.09 0.26 o 3 2 0 0.76 0.80 0.25 o 4 2 0 0.48 1.47 0.36 o 5 2 0 0.33 0.83 0.32 o 6 2 0 27.00 35.47 1.32 o 7 2 0 90.06 99.39 2.43 o 8 2 0 76.96 80.69 2.47 o 9 2 0 168.11 181.56 4.76 o 10 2 0 30.13 30.06 2.53 o -11 3 0 2.59 -0.20 1.06 o -10 3 0 58.28 52.10 3.26 o -9 3 0 42.42 37.93 1.74 o -8 3 0 76.72 64.63 2.01 o -7 3 0 3.16 2.19 0.49 o -6 3 0 246.30 282.99 3.66 o -5 3 0 65.34 70.83 1.61 o -4 3 0 182.63 173.23 2.37 o -3 3 0 5.08 16.47 0.83 o -2 3 0 1933.14 1899.53 9.37 o -1 3 0 0.12 0.42 0.19 o 0 3 0 273.11 239.98 2.21 o 1 3 0 487.77 437.33 3.19 o 2 3 0 26.62 22.61 0.78 o 3 3 0 220.61 239.81 3.13 o 4 3 0 29.79 33.22 1.15 o 5 3 0 72.36 77.66 1.95 o 6 3 0 126.62 159.19 2.68 o 7 3 0 3.61 2.92 0.56 o 8 3 0 61.26 70.29 2.57 o 9 3 0 298.29 313.74 6.65 o 10 3 0 23.39 17.49 1.97 o -11 4 0 14.12 12.41 1.44 o -10 4 0 142.08 134.23 4.14 o -9 4 0 0.16 -0.24 0.52 o -8 4 0 12.78 16.61 1.00 o -7 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0.46 -0.56 0.56 o -3 10 0 0.66 -0.40 0.68 o -2 10 0 12.84 11.38 1.13 o -1 10 0 21.71 17.68 1.16 o 0 10 0 50.12 40.54 1.81 o 1 10 0 73.98 71.42 2.74 o 2 10 0 3.97 2.05 0.91 o 3 10 0 0.44 -0.45 1.09 o 4 10 0 38.42 37.38 2.76 o 5 10 0 37.13 30.76 2.38 o -7 11 0 125.59 134.93 5.55 o -6 11 0 0.07 0.25 1.01 o -5 11 0 17.49 17.45 1.51 o -4 11 0 8.58 9.35 1.18 o -3 11 0 7.69 8.92 0.98 o -2 11 0 9.24 5.98 1.09 o -1 11 0 57.68 49.46 2.30 o 0 11 0 0.30 -0.05 0.76 o 1 11 0 0.09 0.88 0.95 o 2 11 0 28.87 25.21 2.32 o 3 11 0 49.63 44.75 3.12 o -5 12 0 42.85 53.95 2.87 o -4 12 0 44.94 63.73 3.32 o -3 12 0 24.57 30.28 1.83 o -2 12 0 29.61 22.76 1.58 o -1 12 0 31.21 23.22 1.94 o 0 12 0 24.77 21.49 1.87 o 1 12 0 48.70 48.95 3.11 o -2 -12 1 0.71 -1.78 2.54 o -1 -12 1 258.64 305.10 7.34 o 0 -12 1 15.22 14.40 1.34 o 1 -12 1 0.41 0.33 1.27 o 2 -12 1 20.25 24.83 1.62 o 3 -12 1 5.62 5.14 1.12 o 4 -12 1 24.15 26.06 1.86 o 5 -12 1 111.51 121.11 4.80 o 6 -12 1 0.44 0.86 1.03 o -4 -11 1 30.96 27.37 2.37 o -3 -11 1 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1 45.11 44.42 2.03 o 9 -7 1 17.18 15.93 1.76 o 10 -7 1 0.11 -1.01 1.01 o -9 -6 1 3.62 0.61 0.90 o -8 -6 1 11.60 10.78 1.44 o -7 -6 1 34.12 27.12 1.64 o -6 -6 1 283.44 297.85 3.68 o -5 -6 1 1.99 2.08 0.58 o -4 -6 1 145.55 150.60 2.69 o -3 -6 1 458.94 489.71 5.01 o -2 -6 1 2.34 1.47 0.38 o -1 -6 1 136.58 173.63 2.32 o 0 -6 1 969.91 998.63 6.99 o 1 -6 1 1.99 3.22 0.47 o 2 -6 1 70.64 69.71 1.56 o 3 -6 1 0.14 -0.27 0.27 o 4 -6 1 145.33 145.49 2.60 o 5 -6 1 11.09 12.39 0.96 o 6 -6 1 120.92 126.01 2.56 o 7 -6 1 0.05 -0.43 0.43 o 8 -6 1 8.03 7.71 0.90 o 9 -6 1 0.85 -0.42 0.71 o 10 -6 1 3.92 1.54 1.22 o -9 -5 1 13.15 8.53 1.24 o -8 -5 1 10.05 8.83 0.96 o -7 -5 1 89.81 88.90 2.24 o -6 -5 1 134.85 145.82 2.90 o -5 -5 1 332.12 317.41 3.49 o -4 -5 1 18.55 20.42 1.09 o -3 -5 1 240.74 222.99 3.03 o -2 -5 1 1572.19 1698.86 9.90 o -1 -5 1 198.70 177.88 2.14 o 0 -5 1 2.13 5.16 0.52 o 1 -5 1 425.73 471.26 4.27 o 2 -5 1 164.35 186.93 2.34 o 3 -5 1 21.56 16.97 0.83 o 4 -5 1 227.06 247.70 3.36 o 5 -5 1 32.08 32.87 1.34 o 6 -5 1 0.02 0.51 0.36 o 7 -5 1 10.61 13.02 0.97 o 8 -5 1 2.71 2.52 0.64 o 9 -5 1 31.05 23.61 1.42 o 10 -5 1 239.41 236.14 4.55 o 11 -5 1 1.01 0.58 1.22 o -10 -4 1 10.61 4.75 1.55 o -9 -4 1 3.20 5.40 1.17 o -8 -4 1 10.69 9.70 0.91 o -7 -4 1 88.85 94.16 2.51 o -6 -4 1 2.75 1.51 0.50 o -5 -4 1 35.42 34.90 1.41 o -4 -4 1 430.97 458.15 4.89 o -3 -4 1 61.70 67.23 1.50 o -2 -4 1 248.31 275.27 2.88 o -1 -4 1 563.15 574.18 3.86 o 0 -4 1 15.66 10.03 0.60 o 1 -4 1 775.97 773.73 5.29 o 2 -4 1 75.82 71.84 1.32 o 3 -4 1 466.82 458.86 3.68 o 4 -4 1 660.19 643.62 4.95 o 5 -4 1 116.72 117.43 2.15 o 6 -4 1 17.51 14.45 0.88 o 7 -4 1 9.95 7.41 0.75 o 8 -4 1 7.24 7.89 0.78 o 9 -4 1 0.19 -0.35 0.56 o 10 -4 1 52.45 43.44 2.54 o 11 -4 1 8.16 5.52 1.27 o -10 -3 1 108.81 113.92 4.74 o -9 -3 1 6.22 7.02 1.50 o -8 -3 1 4.42 4.07 0.78 o -7 -3 1 31.43 34.10 1.30 o -6 -3 1 215.02 232.35 3.49 o -5 -3 1 65.74 62.75 1.72 o -4 -3 1 74.23 68.62 1.35 o -3 -3 1 0.88 0.27 0.27 o -2 -3 1 99.84 97.88 1.47 o -1 -3 1 813.33 763.25 4.67 o 0 -3 1 184.38 184.76 1.90 o 1 -3 1 377.70 393.77 3.04 o 2 -3 1 341.01 319.57 2.45 o 3 -3 1 586.57 565.29 4.20 o 4 -3 1 2444.08 2604.02 13.63 o 5 -3 1 665.69 673.28 5.63 o 6 -3 1 108.57 119.51 2.23 o 7 -3 1 0.06 -0.03 0.38 o 8 -3 1 15.67 15.64 1.04 o 9 -3 1 67.95 67.17 2.57 o 10 -3 1 1.61 1.38 1.11 o 11 -3 1 0.18 -0.04 1.11 o -11 -2 1 24.58 18.63 2.33 o -10 -2 1 178.26 208.57 5.82 o -9 -2 1 0.31 -0.83 0.88 o -8 -2 1 0.07 -0.56 0.56 o -7 -2 1 357.44 387.16 4.74 o -6 -2 1 294.76 280.39 3.72 o -5 -2 1 667.45 712.60 6.07 o -4 -2 1 11.97 10.52 0.67 o -3 -2 1 128.48 139.92 1.90 o -2 -2 1 767.31 807.35 5.12 o -1 -2 1 4518.39 4641.54 85.13 o 0 -2 1 2465.87 2248.89 15.51 o 1 -2 1 1188.71 1167.25 5.35 o 2 -2 1 758.66 701.44 4.00 o 3 -2 1 750.12 726.63 5.08 o 4 -2 1 2464.19 2645.90 13.29 o 5 -2 1 20.15 14.50 0.77 o 6 -2 1 23.63 25.34 1.05 o 7 -2 1 61.74 68.69 1.82 o 8 -2 1 4.12 3.09 0.69 o 9 -2 1 0.42 0.16 0.70 o 10 -2 1 7.06 6.29 1.22 o 11 -2 1 8.64 5.50 2.53 o -11 -1 1 8.05 5.55 1.56 o -10 -1 1 7.49 6.42 1.36 o -9 -1 1 9.08 9.43 1.29 o -8 -1 1 142.64 140.02 3.12 o -7 -1 1 27.72 23.21 1.31 o -6 -1 1 30.14 42.74 1.54 o -5 -1 1 716.37 732.53 5.98 o -4 -1 1 6.29 10.27 0.62 o -3 -1 1 925.78 998.42 6.15 o -2 -1 1 3060.00 2757.81 11.55 o -1 -1 1 181.93 156.59 1.19 o 0 -1 1 1533.37 1333.44 56.60 o 1 -1 1 1517.53 1450.42 9.02 o 2 -1 1 525.30 509.93 3.65 o 3 -1 1 3.83 9.75 0.48 o 4 -1 1 120.74 104.91 1.89 o 5 -1 1 21.11 28.72 1.12 o 6 -1 1 11.44 8.17 0.76 o 7 -1 1 12.75 13.39 0.99 o 8 -1 1 33.21 30.14 1.53 o 9 -1 1 228.14 226.55 4.26 o 10 -1 1 63.66 62.93 5.29 o 11 -1 1 151.08 158.29 6.23 o -11 0 1 96.99 76.70 4.52 o -10 0 1 13.00 14.35 1.95 o -9 0 1 15.56 14.74 1.43 o -8 0 1 2.58 4.23 0.80 o -7 0 1 117.22 124.44 2.24 o -6 0 1 176.81 181.79 2.96 o -5 0 1 584.29 662.94 5.30 o -4 0 1 142.22 137.72 2.04 o -3 0 1 1017.00 1093.26 7.65 o -2 0 1 5816.65 6016.15 98.88 o 1 0 1 2697.62 2744.35 98.37 o 2 0 1 513.34 488.07 3.51 o 3 0 1 420.88 415.23 3.04 o 4 0 1 178.65 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