#------------------------------------------------------------------------------ #$Date: 2018-12-19 05:18:45 +0200 (Wed, 19 Dec 2018) $ #$Revision: 212654 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021424.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_2021424 _cell_angle_alpha 90.000 _cell_angle_beta 101.803 _cell_angle_gamma 90.000 _cell_length_a 18.3264 _cell_length_b 13.6459 _cell_length_c 19.3010 _exptl_crystal_F_000 2160.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su54641bsup2.hkl _cod_data_source_block 1b _shelx_title ' p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 535.21 _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 40294.70 39198.31 1068.10 o 4 0 0 86235.52 81370.50 2125.40 o 6 0 0 75139.49 75899.33 2112.41 o 8 0 0 17019.77 17809.84 595.89 o 10 0 0 17333.31 16551.50 533.75 o 12 0 0 13284.05 14001.00 404.70 o 14 0 0 280.02 653.17 317.07 o 16 0 0 16038.48 15532.42 878.17 o 18 0 0 11514.12 11276.16 872.75 o 20 0 0 1884.35 3260.47 461.43 o 1 1 0 63.69 183.04 31.28 o 2 1 0 49929.63 48492.05 793.10 o 3 1 0 5480.56 5031.17 88.82 o 4 1 0 12942.78 14006.55 237.82 o 5 1 0 8710.90 8340.18 177.76 o 6 1 0 1141.31 1263.39 72.14 o 7 1 0 739.99 893.41 79.57 o 8 1 0 75465.76 74373.61 1340.21 o 9 1 0 366.02 543.85 160.52 o 10 1 0 19089.53 18911.70 441.35 o 11 1 0 417.83 403.25 106.61 o 12 1 0 5130.70 5835.93 197.50 o 13 1 0 3145.70 2806.50 149.74 o 14 1 0 12621.57 12736.81 341.74 o 15 1 0 57.20 105.58 175.24 o 16 1 0 8946.12 8923.65 584.59 o 17 1 0 2696.15 3411.00 365.20 o 18 1 0 7549.82 8236.05 488.95 o 19 1 0 396.53 1005.46 516.06 o 20 1 0 10337.73 10954.89 1414.90 o 21 1 0 8.07 0.00 597.85 o 0 2 0 67588.09 67335.42 1646.57 o 1 2 0 275.18 307.56 145.33 o 2 2 0 2792.11 2872.53 99.30 o 3 2 0 50107.71 47476.02 752.78 o 4 2 0 515.04 624.14 41.85 o 5 2 0 2768.42 2870.07 95.21 o 6 2 0 75753.81 73582.53 1102.96 o 7 2 0 19925.77 20369.78 405.53 o 8 2 0 2012.30 1906.21 177.72 o 9 2 0 8312.15 9035.49 239.63 o 10 2 0 29593.67 29450.47 601.54 o 11 2 0 6663.68 6480.26 285.63 o 12 2 0 12031.81 11769.58 287.87 o 13 2 0 663.34 705.01 156.84 o 14 2 0 54.85 42.65 94.16 o 15 2 0 2457.63 2206.18 172.33 o 16 2 0 8663.35 8863.20 355.24 o 17 2 0 1.11 0.00 1621.01 o 18 2 0 5060.05 5971.61 370.47 o 19 2 0 1406.90 1447.76 287.68 o 20 2 0 253.18 832.80 397.57 o 21 2 0 1069.08 774.07 603.86 o 1 3 0 545.98 721.41 59.33 o 2 3 0 51221.11 49847.61 820.92 o 3 3 0 31.16 87.10 72.36 o 4 3 0 19101.71 18713.73 286.57 o 5 3 0 16677.94 17097.66 269.28 o 6 3 0 13657.50 14459.39 250.74 o 7 3 0 9516.59 8932.16 163.51 o 8 3 0 14503.25 14160.61 340.36 o 9 3 0 55.42 110.45 61.49 o 10 3 0 14408.45 14726.30 320.28 o 11 3 0 31689.13 32851.33 667.57 o 12 3 0 2622.39 2735.62 191.94 o 13 3 0 7490.99 7333.02 313.68 o 14 3 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85757.34 1505.86 o 6 5 0 777.49 679.86 62.87 o 7 5 0 14526.94 14288.56 278.70 o 8 5 0 106.10 109.45 72.67 o 9 5 0 6612.86 6415.38 175.47 o 10 5 0 17.95 0.00 69.30 o 11 5 0 45080.42 46232.95 765.33 o 12 5 0 241.40 374.24 156.84 o 13 5 0 9689.56 10257.72 408.73 o 14 5 0 58.29 0.00 234.11 o 15 5 0 9296.14 9318.35 479.26 o 16 5 0 207.21 205.13 587.93 o 17 5 0 8116.29 8263.31 694.68 o 18 5 0 210.06 65.45 209.18 o 19 5 0 803.48 1115.31 1121.68 o 20 5 0 607.45 1943.82 1150.36 o 0 6 0 7785.37 7900.59 205.51 o 1 6 0 11674.36 10951.81 214.18 o 2 6 0 4007.93 4239.21 114.70 o 3 6 0 59143.26 58704.48 879.70 o 4 6 0 3126.19 3312.91 133.38 o 5 6 0 1031.06 1230.37 153.72 o 6 6 0 2160.97 2624.37 138.96 o 7 6 0 21103.12 20162.89 355.32 o 8 6 0 519.54 498.38 61.37 o 9 6 0 11926.79 11968.47 244.35 o 10 6 0 3429.26 3458.42 117.00 o 11 6 0 66.97 228.72 321.96 o 12 6 0 710.21 617.95 248.37 o 13 6 0 19873.46 20693.27 926.79 o 14 6 0 365.69 505.64 171.76 o 15 6 0 21457.39 23622.18 1042.01 o 16 6 0 1.97 350.52 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83.54 o 11 8 0 185.84 320.12 226.29 o 12 8 0 5896.55 5837.41 466.38 o 13 8 0 13473.65 13368.73 434.82 o 14 8 0 1050.37 1072.80 207.13 o 15 8 0 10023.05 10244.88 758.41 o 16 8 0 1124.95 1300.13 630.94 o 17 8 0 56.45 2552.46 1714.38 o 18 8 0 1997.69 3221.64 1054.76 o 1 9 0 4458.46 5071.46 277.81 o 2 9 0 30019.34 31145.34 625.79 o 3 9 0 250.83 277.90 103.61 o 4 9 0 22420.09 22268.17 449.51 o 5 9 0 16949.89 17857.56 407.02 o 6 9 0 50.03 67.61 101.19 o 7 9 0 5552.21 5628.72 173.89 o 8 9 0 13759.26 13774.39 337.22 o 9 9 0 103.37 50.65 87.28 o 10 9 0 1190.25 1068.88 119.34 o 11 9 0 5703.10 5796.53 283.33 o 12 9 0 3817.22 3557.40 215.24 o 13 9 0 3897.55 3793.12 884.28 o 14 9 0 8261.17 8189.53 516.23 o 15 9 0 2575.54 2428.18 1284.19 o 16 9 0 1202.02 350.52 1118.49 o 17 9 0 2297.57 1115.31 477.99 o 0 10 0 10529.77 11000.59 450.58 o 1 10 0 827.07 1041.90 126.14 o 2 10 0 1066.83 1153.38 140.28 o 3 10 0 6986.72 7377.34 346.91 o 4 10 0 9640.26 10305.65 259.97 o 5 10 0 2557.89 2490.69 163.75 o 6 10 0 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