#------------------------------------------------------------------------------ #$Date: 2023-07-15 04:47:54 +0300 (Sat, 15 Jul 2023) $ #$Revision: 285219 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022820.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_2022820 _cell_angle_alpha 90.000 _cell_angle_beta 93.579 _cell_angle_gamma 90.000 _cell_length_a 7.1850 _cell_length_b 18.1117 _cell_length_c 10.5206 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.6371 _cod_data_source_file pk2691Isup3.hkl _cod_data_source_block I _shelx_title ' HT18d_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.03 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2718.78 2753.24 80.22 o 4 0 0 21534.62 22407.45 462.68 o 6 0 0 21167.21 21174.46 416.23 o 8 0 0 9435.56 9307.58 269.06 o 10 0 0 3322.51 3377.16 306.93 o 1 1 0 2775.42 2737.85 36.81 o 3 1 0 15161.03 15665.20 176.61 o 5 1 0 11.50 -6.40 55.32 o 7 1 0 479.50 322.96 79.57 o 9 1 0 2116.53 2246.96 143.03 o 11 1 0 4.57 122.10 262.51 o 2 2 0 1433.78 1617.37 49.19 o 4 2 0 3850.58 3563.30 109.34 o 6 2 0 684.86 739.24 104.04 o 8 2 0 712.11 669.60 102.13 o 10 2 0 183.06 124.70 103.33 o 1 3 0 16571.91 17856.74 154.51 o 3 3 0 72.09 163.08 50.71 o 5 3 0 390.95 266.98 70.36 o 7 3 0 24.52 57.39 83.70 o 9 3 0 3145.68 2948.01 162.08 o 11 3 0 6.58 44.77 286.93 o 0 4 0 1410.73 1466.18 78.72 o 2 4 0 1750.98 2044.83 54.16 o 4 4 0 86.26 171.77 106.68 o 6 4 0 1739.04 1649.98 130.71 o 8 4 0 107.17 80.80 88.21 o 10 4 0 472.21 511.13 143.67 o 1 5 0 21051.84 20673.30 206.44 o 3 5 0 9540.60 9915.74 157.69 o 5 5 0 18.60 75.54 59.67 o 7 5 0 5017.40 5145.90 191.03 o 9 5 0 1906.32 1969.19 228.81 o 11 5 0 64.89 -189.25 276.76 o 0 6 0 10186.04 10762.96 173.13 o 2 6 0 9210.11 9012.13 144.01 o 4 6 0 5029.79 4819.61 136.50 o 6 6 0 122.69 17.02 72.84 o 8 6 0 1365.22 1392.00 137.90 o 10 6 0 1021.97 955.82 180.11 o 1 7 0 9356.19 9445.77 144.86 o 3 7 0 7826.36 7794.26 134.34 o 5 7 0 15157.17 14973.36 347.42 o 7 7 0 4409.84 4333.43 183.63 o 9 7 0 182.15 115.49 116.90 o 0 8 0 65587.27 64420.05 1026.68 o 2 8 0 2499.52 2603.24 138.43 o 4 8 0 5694.39 5739.01 143.96 o 6 8 0 3739.68 3798.12 161.22 o 8 8 0 4064.12 4501.17 267.33 o 10 8 0 2197.74 2170.74 244.11 o 1 9 0 3907.33 3999.39 157.75 o 3 9 0 2317.06 2164.35 152.37 o 5 9 0 9395.92 9321.85 205.32 o 7 9 0 4389.78 4173.60 246.39 o 9 9 0 41.83 84.87 116.59 o 0 10 0 1535.68 1576.12 137.37 o 2 10 0 53.28 63.81 75.63 o 4 10 0 30788.82 29777.29 529.72 o 6 10 0 7.19 -17.35 102.51 o 8 10 0 176.57 242.67 137.28 o 10 10 0 1438.52 1332.73 278.19 o 1 11 0 1139.42 1088.40 60.95 o 3 11 0 2830.90 3184.15 181.56 o 5 11 0 100.71 129.81 104.23 o 7 11 0 544.54 368.73 137.14 o 9 11 0 6.04 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6 18 0 28.56 -137.15 137.15 o 8 18 0 43.62 40.66 142.93 o 1 19 0 2576.97 2742.51 150.48 o 3 19 0 1055.64 982.96 164.31 o 5 19 0 3.97 -13.58 141.87 o 7 19 0 31.14 187.76 138.23 o 0 20 0 1986.46 1968.55 177.82 o 2 20 0 509.81 470.06 140.01 o 4 20 0 2074.13 2111.77 292.03 o 6 20 0 18.55 -53.60 129.83 o 1 21 0 1098.58 918.06 113.28 o 3 21 0 1742.41 1886.06 208.86 o 5 21 0 121.35 -92.14 127.77 o 7 21 0 8.23 12.29 174.40 o 0 22 0 1315.23 1667.85 252.39 o 2 22 0 2220.22 2196.83 166.00 o 4 22 0 348.55 244.06 119.78 o 6 22 0 5.69 18.08 139.46 o 1 23 0 367.62 368.90 139.68 o 3 23 0 4069.87 4495.33 393.86 o 5 23 0 450.16 449.47 144.98 o 0 24 0 2788.13 2696.26 308.09 o 2 24 0 1518.31 1153.75 233.83 o 4 24 0 117.56 204.87 134.11 o 1 25 0 1685.63 1892.70 230.31 o 3 25 0 12.70 -137.22 177.58 o 5 25 0 104.93 554.54 218.72 o 0 26 0 505.37 488.17 227.66 o 2 26 0 101.27 146.84 208.25 o 1 27 0 143.26 -164.83 323.56 o -11 1 1 2092.39 3180.29 478.22 o -9 1 1 163.65 96.20 86.60 o -7 1 1 197.56 220.41 64.46 o 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1733.95 1779.08 165.11 o -6 4 1 688.28 669.70 89.14 o -4 4 1 51612.83 51647.23 753.33 o -2 4 1 42315.49 41917.60 319.17 o 0 4 1 43.15 91.61 24.70 o 2 4 1 34930.32 34914.64 343.35 o 4 4 1 15920.30 14467.91 250.36 o 6 4 1 12300.63 12482.94 320.40 o 8 4 1 6261.51 6312.58 306.65 o 10 4 1 573.21 660.05 126.75 o -9 5 1 460.33 363.26 120.96 o -7 5 1 4980.02 5079.94 173.49 o -5 5 1 78.21 78.08 61.92 o -3 5 1 20563.37 21094.71 244.48 o -1 5 1 165.43 99.16 24.51 o 1 5 1 37569.77 39687.43 345.61 o 3 5 1 627.48 449.28 60.46 o 5 5 1 4335.66 4318.37 241.87 o 7 5 1 1258.98 1475.06 126.55 o 9 5 1 162.14 208.84 200.31 o -10 6 1 57.49 205.66 260.00 o -8 6 1 5401.56 5278.80 197.32 o -6 6 1 8001.87 7858.81 205.86 o -4 6 1 402.81 520.84 65.22 o -2 6 1 14632.41 16133.89 170.68 o 0 6 1 24936.79 24400.82 202.31 o 2 6 1 39328.02 40188.43 412.88 o 4 6 1 195.90 173.61 61.83 o 6 6 1 120.78 217.92 77.04 o 8 6 1 1147.96 1009.28 128.61 o 10 6 1 1039.70 1340.47 199.65 o -9 7 1 17.42 40.95 116.43 o -7 7 1 2179.21 2129.05 145.02 o -5 7 1 1648.91 1632.65 123.37 o -3 7 1 557.94 528.70 59.73 o -1 7 1 14902.48 14572.77 164.21 o 1 7 1 10750.50 11383.64 133.03 o 3 7 1 3047.10 3221.62 68.56 o 5 7 1 4978.56 4850.08 151.73 o 7 7 1 2775.02 2922.15 229.05 o 9 7 1 378.25 578.37 156.76 o -10 8 1 731.93 652.10 192.32 o -8 8 1 174.41 151.67 97.44 o -6 8 1 2581.57 2516.38 165.66 o -4 8 1 1807.12 1807.96 125.42 o -2 8 1 2575.27 2607.76 107.56 o 0 8 1 231.77 160.52 39.90 o 2 8 1 70889.57 72876.41 973.56 o 4 8 1 869.58 886.12 51.16 o 6 8 1 106.31 27.95 70.41 o 8 8 1 3025.79 3311.00 241.06 o 10 8 1 915.04 963.74 226.70 o -9 9 1 256.94 378.31 162.72 o -7 9 1 1050.56 1119.93 154.60 o -5 9 1 11054.87 11025.72 229.85 o -3 9 1 12651.36 12227.73 205.20 o -1 9 1 900.38 949.06 77.03 o 1 9 1 3525.66 3725.50 96.62 o 3 9 1 3459.49 3335.45 119.57 o 5 9 1 2691.43 2438.32 125.42 o 7 9 1 2315.77 2305.92 218.61 o 9 9 1 773.71 823.99 180.78 o -10 10 1 40.02 -119.11 227.92 o -8 10 1 879.18 842.88 154.33 o -6 10 1 3386.64 3672.48 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