#------------------------------------------------------------------------------ #$Date: 2020-01-01 09:58:39 +0200 (Wed, 01 Jan 2020) $ #$Revision: 246416 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243232.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_2243232 _cell_angle_alpha 90.000 _cell_angle_beta 96.945 _cell_angle_gamma 90.000 _cell_length_a 4.8718 _cell_length_b 15.9511 _cell_length_c 13.9575 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7901 _cod_data_source_file hb7868Isup2.hkl _cod_data_source_block I _shelx_title ' jk42' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 677.41 649.29 15.65 o 4 0 0 218.49 264.82 21.45 o 6 0 0 1710.61 1390.11 77.87 o 1 1 0 16236.62 15210.31 214.96 o 2 1 0 758.63 750.45 11.65 o 3 1 0 5819.63 5753.45 61.58 o 4 1 0 3168.39 3220.96 81.36 o 5 1 0 1827.96 1862.18 61.54 o 6 1 0 53.48 47.88 12.46 o 0 2 0 2385.22 2215.75 109.53 o 1 2 0 522.12 524.94 9.68 o 2 2 0 1462.51 1499.77 18.32 o 3 2 0 22502.38 21262.40 237.54 o 4 2 0 78.16 91.45 8.01 o 5 2 0 1157.38 1270.68 62.65 o 6 2 0 750.27 600.00 72.97 o 1 3 0 128.03 138.12 5.45 o 2 3 0 20461.64 19445.69 161.19 o 3 3 0 428.17 424.12 14.00 o 4 3 0 3418.01 3562.80 68.02 o 5 3 0 1.30 16.01 10.93 o 6 3 0 1969.24 1329.66 70.73 o 0 4 0 9400.40 8666.67 177.88 o 1 4 0 3895.42 3893.70 57.31 o 2 4 0 3041.84 3018.99 32.90 o 3 4 0 12184.49 11557.33 137.35 o 4 4 0 101.13 106.77 9.22 o 5 4 0 969.75 1013.35 51.86 o 1 5 0 27622.68 24886.61 585.24 o 2 5 0 8402.81 7921.35 78.23 o 3 5 0 22.75 34.11 5.82 o 4 5 0 808.86 806.27 25.53 o 5 5 0 12.17 20.97 7.68 o 0 6 0 73560.86 62114.83 733.65 o 1 6 0 15.62 19.29 3.13 o 2 6 0 3152.38 3201.36 46.73 o 3 6 0 585.97 549.83 18.16 o 4 6 0 4.31 20.95 8.31 o 5 6 0 36.05 41.41 9.94 o 1 7 0 5611.72 5456.92 84.53 o 2 7 0 137.68 115.92 7.25 o 3 7 0 5599.09 5430.48 73.79 o 4 7 0 1515.82 1483.34 40.73 o 5 7 0 4983.60 5179.60 110.43 o 0 8 0 25831.02 23266.91 482.41 o 1 8 0 4565.53 4487.10 62.73 o 2 8 0 10.62 23.06 4.34 o 3 8 0 7771.34 7744.67 133.10 o 4 8 0 76.24 68.39 11.19 o 5 8 0 476.33 507.70 47.37 o 1 9 0 270.07 278.33 10.53 o 2 9 0 6459.00 6560.53 141.51 o 3 9 0 26.31 33.23 5.39 o 4 9 0 7065.44 7003.71 168.28 o 5 9 0 65.32 77.82 15.55 o 0 10 0 3299.97 3554.08 87.17 o 1 10 0 17.72 49.29 5.91 o 2 10 0 1490.48 1533.79 25.43 o 3 10 0 5218.66 5208.95 81.45 o 4 10 0 64.92 65.29 10.78 o 5 10 0 1092.24 1036.28 38.65 o 1 11 0 6769.20 6960.18 79.92 o 2 11 0 6845.57 6731.59 64.64 o 3 11 0 139.07 151.17 12.02 o 4 11 0 467.71 520.08 32.37 o 5 11 0 146.34 181.40 20.67 o 0 12 0 1668.96 1967.87 40.66 o 1 12 0 2703.69 2724.65 33.59 o 2 12 0 8760.48 8809.00 88.35 o 3 12 0 2381.74 2288.23 45.67 o 4 12 0 12.38 28.30 6.99 o 1 13 0 11725.68 12332.93 125.03 o 2 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2243.13 42.80 o -3 1 1 442.52 415.55 12.78 o -2 1 1 2701.59 2501.59 36.08 o -1 1 1 28.16 44.05 3.95 o 0 1 1 19917.07 16500.30 322.40 o 1 1 1 7019.44 6785.10 103.21 o 2 1 1 307.11 374.69 8.29 o 3 1 1 1136.22 1079.00 17.84 o 4 1 1 3445.51 3423.40 103.24 o 5 1 1 5.34 14.70 9.45 o 6 1 1 38.00 33.13 9.62 o -6 2 1 2410.45 2000.38 217.12 o -5 2 1 1.15 15.79 11.29 o -4 2 1 2917.59 3009.37 62.91 o -3 2 1 6791.75 6560.98 95.47 o -2 2 1 2947.79 2750.63 30.61 o -1 2 1 125.76 151.53 8.88 o 0 2 1 1484.70 1616.18 39.30 o 1 2 1 4433.47 4332.66 51.62 o 2 2 1 7115.21 6828.35 64.55 o 3 2 1 3216.80 2962.93 63.88 o 4 2 1 5535.01 5386.80 132.29 o 5 2 1 289.67 313.30 35.76 o 6 2 1 654.42 474.10 41.17 o -6 3 1 42.97 36.22 9.63 o -5 3 1 9064.15 9192.92 214.56 o -4 3 1 11.20 17.72 4.78 o -3 3 1 9562.60 9442.35 102.59 o -2 3 1 169.56 175.09 6.87 o -1 3 1 21639.45 20744.12 210.33 o 0 3 1 294.52 276.20 6.19 o 1 3 1 19841.11 18971.13 443.89 o 2 3 1 84.11 104.19 4.68 o 3 3 1 8630.16 8652.13 139.53 o 4 3 1 137.65 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3140.59 75.14 o -5 5 2 287.17 254.10 22.71 o -4 5 2 3.85 9.30 4.39 o -3 5 2 6889.27 6787.21 91.00 o -2 5 2 829.14 886.11 16.54 o -1 5 2 5426.52 5276.05 80.77 o 0 5 2 3082.80 2780.64 53.24 o 1 5 2 1319.49 1360.55 22.71 o 2 5 2 10130.63 9757.36 103.62 o 3 5 2 11033.94 10762.40 180.36 o 4 5 2 45.29 62.26 9.16 o 5 5 2 432.87 403.91 24.22 o -5 6 2 101.04 105.56 13.10 o -4 6 2 6302.93 5995.88 158.16 o -3 6 2 412.60 380.97 16.00 o -2 6 2 16823.58 16348.33 230.23 o -1 6 2 45.74 44.03 4.13 o 0 6 2 470.52 490.79 10.63 o 1 6 2 3301.06 3328.81 46.06 o 2 6 2 736.04 813.37 20.33 o 3 6 2 1445.25 1453.97 26.39 o 4 6 2 12376.73 12256.48 473.93 o 5 6 2 163.78 156.91 17.76 o -5 7 2 176.97 190.38 18.20 o -4 7 2 548.59 488.14 21.27 o -3 7 2 14026.80 12968.10 237.95 o -2 7 2 204.66 257.72 10.93 o -1 7 2 8427.60 8376.44 98.36 o 0 7 2 1109.51 1051.83 21.89 o 1 7 2 4566.00 4900.37 85.66 o 2 7 2 266.61 258.42 10.89 o 3 7 2 64.10 80.13 6.81 o 4 7 2 112.28 139.77 15.08 o 5 7 2 5349.11 4533.86 243.84 o -5 8 2 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