#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:30:59 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022150.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_2022150 _cell_angle_alpha 88.988 _cell_angle_beta 68.422 _cell_angle_gamma 81.352 _cell_length_a 9.1028 _cell_length_b 10.6434 _cell_length_c 11.2539 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file sk3748Idsup3.hkl _cod_data_source_block Id _shelx_title ' 30cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.69 _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 53.59 45.42 2.46 o 2 0 0 2483.91 2346.31 44.25 o 3 0 0 91.81 75.22 1.08 o 4 0 0 73.85 92.46 1.23 o 5 0 0 91.50 112.44 1.53 o 6 0 0 86.47 92.04 1.50 o 7 0 0 29.09 26.84 0.97 o 8 0 0 6.43 7.23 0.60 o 9 0 0 8.57 9.11 0.74 o 10 0 0 0.01 -0.48 0.48 o -10 1 0 23.53 22.39 1.14 o -9 1 0 36.12 34.22 1.17 o -8 1 0 88.23 83.65 1.68 o -7 1 0 66.16 71.56 1.52 o -6 1 0 6.62 4.98 0.47 o -5 1 0 245.32 293.62 3.15 o -4 1 0 260.80 310.17 3.09 o -3 1 0 850.21 852.90 8.49 o -2 1 0 5534.87 5140.24 90.62 o -1 1 0 1291.65 1231.53 37.18 o 1 1 0 1078.87 973.76 29.39 o 2 1 0 310.90 321.02 2.52 o 3 1 0 230.03 209.32 1.97 o 4 1 0 770.59 807.69 5.87 o 5 1 0 395.57 422.12 3.56 o 6 1 0 90.97 89.03 1.31 o 7 1 0 1.57 0.39 0.26 o 8 1 0 52.04 46.42 1.14 o 9 1 0 73.77 70.67 1.85 o 10 1 0 9.10 10.78 0.96 o -10 2 0 0.00 -0.62 0.62 o -9 2 0 0.10 -0.43 0.43 o -8 2 0 164.50 145.88 2.47 o -7 2 0 40.00 40.24 1.56 o -6 2 0 69.61 68.47 1.46 o -5 2 0 68.34 64.26 1.32 o -4 2 0 3065.25 2942.57 73.46 o -3 2 0 2283.02 2195.21 103.12 o -2 2 0 3961.64 4043.76 110.06 o -1 2 0 1663.93 1486.86 34.41 o 0 2 0 3338.25 3013.21 125.70 o 1 2 0 4216.23 3806.51 70.27 o 2 2 0 2.55 2.77 0.25 o 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0.38 o -3 6 0 72.77 74.75 1.44 o -2 6 0 59.04 47.80 1.15 o -1 6 0 1422.68 1446.30 11.05 o 0 6 0 192.28 222.26 2.69 o 1 6 0 40.60 48.05 1.14 o 2 6 0 6.50 5.09 0.45 o 3 6 0 97.60 100.40 1.82 o 4 6 0 34.98 40.25 0.91 o 5 6 0 15.52 14.78 0.86 o 6 6 0 730.17 687.20 6.28 o 7 6 0 1013.73 1005.51 9.08 o 8 6 0 153.62 152.54 2.75 o 9 6 0 14.52 12.75 0.98 o 10 6 0 56.68 61.86 1.93 o -8 7 0 1.57 1.42 0.65 o -7 7 0 0.07 4.49 0.68 o -6 7 0 5.10 4.52 0.61 o -5 7 0 79.27 77.41 1.77 o -4 7 0 762.67 729.64 7.11 o -3 7 0 37.17 39.46 1.15 o -2 7 0 69.94 71.66 1.52 o -1 7 0 494.48 502.75 5.68 o 0 7 0 30.30 41.43 1.14 o 1 7 0 51.00 61.83 1.40 o 2 7 0 2.79 2.81 0.41 o 3 7 0 87.04 94.75 1.81 o 4 7 0 410.90 410.23 4.55 o 5 7 0 20.06 25.51 1.34 o 6 7 0 40.34 31.66 1.28 o 7 7 0 0.00 0.05 0.42 o 8 7 0 33.43 28.57 1.20 o 9 7 0 15.94 14.32 1.02 o 10 7 0 6.49 6.07 0.94 o -7 8 0 0.00 -0.62 0.64 o -6 8 0 29.17 33.05 1.47 o -5 8 0 55.64 50.04 1.60 o -4 8 0 80.20 81.36 1.89 o -3 8 0 0.39 0.74 0.40 o -2 8 0 372.45 369.50 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362.59 389.76 4.27 o 5 10 0 2.51 2.16 0.61 o 6 10 0 24.26 24.11 1.27 o 7 10 0 2.50 0.19 0.56 o 8 10 0 74.38 82.74 2.39 o -5 11 0 0.53 0.16 0.79 o -4 11 0 2.86 1.86 0.77 o -3 11 0 0.15 -0.56 0.56 o -2 11 0 44.35 46.32 1.49 o -1 11 0 22.99 21.67 1.39 o 0 11 0 0.00 1.09 0.61 o 1 11 0 0.25 0.24 0.46 o 2 11 0 3.33 5.29 0.64 o 3 11 0 0.00 -0.39 0.39 o 4 11 0 5.68 3.78 0.57 o 5 11 0 9.98 8.87 0.81 o 6 11 0 15.87 19.13 1.18 o 7 11 0 4.96 4.27 1.35 o -3 12 0 78.41 89.07 2.94 o -2 12 0 41.45 35.99 1.42 o -1 12 0 20.10 15.15 1.08 o 0 12 0 7.93 8.72 0.99 o 1 12 0 12.42 8.66 0.97 o 2 12 0 1.11 0.61 0.51 o 3 12 0 91.81 96.96 2.39 o 4 12 0 92.86 93.38 1.97 o 5 12 0 104.10 108.74 2.45 o 6 12 0 36.85 38.06 2.02 o -2 13 0 66.71 73.57 2.45 o -1 13 0 20.76 20.51 1.37 o 0 13 0 1.43 0.62 0.81 o 1 13 0 2.61 0.03 0.56 o 2 13 0 66.32 66.75 2.13 o 3 13 0 40.90 44.32 1.76 o 4 13 0 0.27 -0.56 0.56 o 5 13 0 28.40 30.12 1.97 o -4 -13 1 28.51 25.61 1.51 o -3 -13 1 16.36 13.67 1.15 o -2 -13 1 0.70 -0.17 0.78 o -1 -13 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391.24 384.12 4.73 o 1 -10 1 5.09 1.82 0.51 o 2 -10 1 6.76 5.83 0.67 o 3 -10 1 119.33 125.05 2.39 o 4 -10 1 90.24 84.41 1.97 o 5 -10 1 81.67 76.35 2.06 o 6 -10 1 0.06 -0.65 0.85 o -9 -9 1 2.78 0.22 0.84 o -8 -9 1 11.51 10.25 0.90 o -7 -9 1 1.11 -0.42 0.42 o -6 -9 1 16.54 11.96 0.89 o -5 -9 1 297.54 276.50 3.40 o -4 -9 1 350.32 365.60 4.28 o -3 -9 1 2.86 3.39 0.51 o -2 -9 1 12.50 11.01 0.81 o -1 -9 1 9.17 6.13 0.56 o 0 -9 1 145.55 152.73 2.80 o 1 -9 1 2.07 1.45 0.47 o 2 -9 1 0.03 -0.21 0.37 o 3 -9 1 738.86 721.80 6.99 o 4 -9 1 17.93 13.42 0.87 o 5 -9 1 18.58 17.25 1.10 o 6 -9 1 2.98 1.64 0.58 o 7 -9 1 178.86 210.75 7.48 o -9 -8 1 6.15 5.62 1.04 o -8 -8 1 129.46 121.80 2.48 o -7 -8 1 60.61 48.73 1.58 o -6 -8 1 16.81 13.03 0.86 o -5 -8 1 248.02 243.12 3.27 o -4 -8 1 3.73 4.58 0.50 o -3 -8 1 466.76 454.60 4.55 o -2 -8 1 164.34 162.31 2.64 o -1 -8 1 182.59 190.20 2.78 o 0 -8 1 387.31 380.66 4.44 o 1 -8 1 280.29 288.40 3.64 o 2 -8 1 45.01 48.64 1.23 o 3 -8 1 297.92 291.92 3.98 o 4 -8 1 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55.70 66.39 1.17 o 1 -4 1 482.40 468.83 4.78 o 2 -4 1 1110.94 1164.82 8.68 o 3 -4 1 58.88 52.91 1.16 o 4 -4 1 2864.60 2741.60 32.60 o 5 -4 1 220.19 221.86 2.75 o 6 -4 1 1185.33 1188.44 10.79 o 7 -4 1 106.72 106.87 3.07 o 8 -4 1 82.70 80.55 2.00 o 9 -4 1 15.03 14.29 1.03 o 10 -4 1 0.67 -0.36 0.91 o -10 -3 1 0.14 -0.18 0.35 o -9 -3 1 46.19 50.90 1.43 o -8 -3 1 133.48 137.58 2.47 o -7 -3 1 48.08 48.99 1.29 o -6 -3 1 29.25 23.84 0.92 o -5 -3 1 46.57 58.02 1.24 o -4 -3 1 3.92 9.75 0.52 o -3 -3 1 0.60 0.47 0.20 o -2 -3 1 1.01 2.43 0.24 o -1 -3 1 246.23 231.54 3.66 o 0 -3 1 356.77 358.82 3.38 o 1 -3 1 2374.89 2420.30 54.96 o 2 -3 1 4824.57 4596.37 92.53 o 3 -3 1 1665.59 1673.57 20.24 o 4 -3 1 1302.44 1373.73 10.76 o 5 -3 1 30.53 42.84 1.42 o 6 -3 1 75.73 81.44 1.76 o 7 -3 1 668.71 577.21 6.62 o 8 -3 1 4.52 7.41 0.79 o 9 -3 1 0.65 -0.47 0.48 o 10 -3 1 15.96 15.94 1.16 o -10 -2 1 5.00 4.73 0.83 o -9 -2 1 36.89 32.90 1.08 o -8 -2 1 336.65 323.91 3.76 o -7 -2 1 121.48 116.39 1.93 o -6 -2 1 358.11 329.77 3.34 o -5 -2 1 434.75 412.99 3.75 o -4 -2 1 90.43 80.09 1.13 o -3 -2 1 88.43 83.92 1.06 o -2 -2 1 3.45 5.57 0.30 o -1 -2 1 456.84 387.18 3.33 o 0 -2 1 297.14 254.14 2.26 o 1 -2 1 2990.89 2890.91 58.38 o 2 -2 1 5578.60 5195.58 97.70 o 3 -2 1 2834.98 2898.57 89.87 o 4 -2 1 808.98 804.09 6.67 o 5 -2 1 88.70 89.85 1.59 o 6 -2 1 48.90 42.95 1.16 o 7 -2 1 59.28 48.71 1.26 o 8 -2 1 163.06 134.09 2.31 o 9 -2 1 19.82 17.84 1.09 o 10 -2 1 64.11 64.51 1.98 o -10 -1 1 41.34 40.43 1.71 o -9 -1 1 3.52 3.96 0.66 o -8 -1 1 107.14 93.15 1.49 o -7 -1 1 16.82 15.00 0.67 o -6 -1 1 119.65 121.09 1.66 o -5 -1 1 70.68 109.33 1.45 o -4 -1 1 456.14 462.45 3.72 o -3 -1 1 3.09 1.67 0.19 o -2 -1 1 6.53 8.77 0.29 o -1 -1 1 471.22 433.53 10.07 o 0 -1 1 740.70 660.78 19.32 o 1 -1 1 681.43 639.19 17.64 o 2 -1 1 2959.21 2736.93 54.98 o 3 -1 1 172.48 180.33 2.15 o 4 -1 1 4084.71 4143.25 114.58 o 5 -1 1 56.02 51.09 1.27 o 6 -1 1 41.41 41.46 1.16 o 7 -1 1 105.17 111.28 2.07 o 8 -1 1 65.95 65.10 1.49 o 9 -1 1 30.58 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0.95 o 7 -1 13 42.99 43.51 1.51 o 8 -1 13 1.58 0.00 1.14 o -1 0 13 10.10 7.14 0.94 o 0 0 13 75.76 75.78 2.01 o 1 0 13 3.62 4.35 0.76 o 2 0 13 10.64 15.31 1.25 o 3 0 13 34.95 38.36 1.63 o 4 0 13 0.43 -0.61 0.61 o 5 0 13 57.91 57.43 2.02 o 6 0 13 0.01 -0.01 1.01 o 7 0 13 2.91 3.21 0.58 o 8 0 13 0.19 0.21 0.74 o 0 1 13 110.61 118.26 2.51 o 1 1 13 12.44 9.65 0.80 o 2 1 13 34.71 40.93 1.56 o 3 1 13 0.57 -0.49 0.49 o 4 1 13 0.94 0.44 0.54 o 5 1 13 42.53 39.57 1.88 o 6 1 13 16.17 12.63 1.23 o 7 1 13 0.50 -0.42 0.42 o 8 1 13 44.27 43.96 1.99 o 0 2 13 42.55 50.43 1.84 o 1 2 13 1.99 1.40 0.50 o 2 2 13 21.18 27.15 1.31 o 3 2 13 1.26 -0.59 0.59 o 4 2 13 18.45 20.05 1.47 o 5 2 13 9.81 8.81 0.95 o 6 2 13 16.26 15.43 1.26 o 7 2 13 77.42 78.21 2.48 o 8 2 13 5.33 2.07 0.86 o 0 3 13 5.31 4.61 0.75 o 1 3 13 12.74 12.52 1.03 o 2 3 13 0.04 -0.50 0.50 o 3 3 13 138.74 140.42 2.60 o 4 3 13 0.39 -0.04 0.59 o 5 3 13 14.21 13.76 1.23 o 6 3 13 1.79 -0.67 0.67 o 7 3 13 1.00 0.51 0.81 o 8 3 13 126.52 123.13 3.42 o 1 4 13 4.44 3.49 0.75 o 2 4 13 0.70 -0.51 0.51 o 3 4 13 4.90 4.11 0.70 o 4 4 13 85.69 84.16 2.43 o 5 4 13 3.58 2.94 1.20 o 6 4 13 1.50 0.86 0.94 o 7 4 13 64.65 68.79 3.40 o 8 4 13 10.64 7.79 1.45 o 2 5 13 0.02 -0.57 0.87 o 3 5 13 57.77 55.27 3.03 o 4 5 13 0.47 -0.61 0.61 o 5 5 13 4.15 0.89 0.80 o 6 5 13 0.37 -0.76 0.76 o 7 5 13 25.60 29.40 4.17 o 3 6 13 0.50 1.25 0.77 o 4 6 13 34.16 29.50 2.46 o 5 6 13 0.04 0.77 0.75 o 6 6 13 2.64 0.41 0.81 o 2 -3 14 81.79 91.81 3.36 o 3 -3 14 8.11 3.32 1.08 o 4 -3 14 104.47 109.00 2.86 o 5 -3 14 105.68 95.23 2.80 o 2 -2 14 65.12 63.63 2.02 o 3 -2 14 341.95 354.87 5.48 o 4 -2 14 16.68 22.10 1.54 o 5 -2 14 16.98 13.90 1.37 o 6 -2 14 57.20 61.80 2.62 o 2 -1 14 17.47 16.08 1.20 o 3 -1 14 0.51 -0.15 0.95 o 4 -1 14 395.69 439.05 6.73 o 5 -1 14 14.57 14.61 1.30 o 6 -1 14 56.46 60.81 3.95 o 7 -1 14 5.65 3.21 2.37 o 1 0 14 12.66 8.20 2.37 o 2 0 14 19.51 22.95 1.53 o 3 0 14 4.11 3.30 0.80 o 4 0 14 20.07 19.76 1.40 o 5 0 14 17.26 15.31 1.36 o 6 0 14 15.84 15.39 1.46 o 7 0 14 12.20 9.60 1.67 o 2 1 14 9.54 9.43 0.93 o 3 1 14 2.98 1.99 0.68 o 4 1 14 8.71 6.42 1.05 o 5 1 14 63.14 70.21 2.66 o 6 1 14 0.20 -0.99 0.99 o 7 1 14 2.48 1.04 1.32 o 2 2 14 8.07 5.78 0.91 o 3 2 14 5.27 3.17 0.79 o 4 2 14 9.42 7.78 1.05 o 5 2 14 13.81 14.52 1.47 o 6 2 14 5.55 2.26 1.18 o 7 2 14 20.23 12.39 1.47 o 3 3 14 0.23 -0.61 0.61 o 4 3 14 20.04 16.28 1.25 o 5 3 14 31.79 31.13 2.03 o 6 3 14 27.25 28.26 2.01 o 4 4 14 0.46 -0.59 0.59 o 5 4 14 11.25 9.13 0.90 o