#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:08:34 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216136 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021681.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_2021681 _cell_angle_alpha 90.000 _cell_angle_beta 91.066 _cell_angle_gamma 90.000 _cell_length_a 7.1296 _cell_length_b 6.9197 _cell_length_c 30.0061 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7277 _cod_data_source_file fn3313km42sup2.hkl _cod_data_source_block km42 _shelx_title ' KM42 in P21/n No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.20 _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 21651.75 23736.80 221.74 o 4 0 0 4787.20 4872.77 91.64 o 6 0 0 1417.85 1454.78 60.81 o 8 0 0 200.01 157.61 24.61 o 1 1 0 869.30 890.44 61.59 o 2 1 0 1270.32 1270.36 71.12 o 3 1 0 572.16 709.74 19.59 o 4 1 0 11192.13 11365.97 202.66 o 5 1 0 23.12 119.75 15.45 o 6 1 0 8918.18 8793.93 119.08 o 7 1 0 623.45 671.39 32.75 o 8 1 0 476.25 521.13 31.28 o 9 1 0 414.96 332.60 52.10 o 0 2 0 35.75 121.26 45.13 o 1 2 0 5076.92 5754.74 67.33 o 2 2 0 4878.39 5189.50 76.38 o 3 2 0 2025.91 2140.22 83.47 o 4 2 0 3725.49 3264.86 257.97 o 5 2 0 1061.50 1487.57 74.15 o 6 2 0 512.79 571.76 30.04 o 7 2 0 388.66 405.37 27.82 o 8 2 0 130.84 154.79 28.38 o 1 3 0 2707.40 3985.35 110.14 o 2 3 0 5633.75 5700.69 126.41 o 3 3 0 1718.78 1844.99 81.76 o 4 3 0 42.03 49.30 15.63 o 5 3 0 137.09 914.03 55.53 o 6 3 0 228.17 314.70 24.34 o 7 3 0 434.06 434.65 41.10 o 8 3 0 847.59 889.69 89.30 o 0 4 0 606.67 435.49 24.65 o 1 4 0 4226.52 4318.27 83.27 o 2 4 0 82.79 519.22 52.06 o 3 4 0 822.84 870.93 59.62 o 4 4 0 1601.18 1566.53 50.27 o 5 4 0 0.65 133.81 20.77 o 6 4 0 45.93 63.33 17.04 o 7 4 0 0.12 44.63 21.27 o 1 5 0 911.36 795.68 55.81 o 2 5 0 813.09 919.85 32.87 o 3 5 0 179.70 484.50 55.20 o 4 5 0 2919.76 2874.08 120.88 o 5 5 0 2107.62 2001.70 106.06 o 6 5 0 895.18 949.06 57.79 o 7 5 0 54.76 80.01 27.38 o 0 6 0 4115.65 4344.04 149.76 o 1 6 0 3174.31 2902.64 91.74 o 2 6 0 1273.82 1211.36 80.12 o 3 6 0 227.14 536.51 57.93 o 4 6 0 124.06 405.10 51.46 o 5 6 0 172.95 202.44 38.24 o 6 6 0 388.10 503.17 59.23 o 7 6 0 80.61 91.91 28.34 o 1 7 0 405.28 628.82 62.37 o 2 7 0 166.94 127.74 30.01 o 3 7 0 125.32 136.17 33.65 o 4 7 0 68.46 101.37 29.05 o 5 7 0 54.81 40.05 20.87 o 6 7 0 1581.89 1583.81 110.74 o 0 8 0 4631.36 4731.91 191.16 o 1 8 0 264.30 361.19 58.94 o 2 8 0 133.60 182.13 41.96 o 3 8 0 2076.90 1919.18 123.05 o 4 8 0 149.76 219.09 46.11 o -7 0 1 6402.79 6050.97 138.67 o -5 0 1 681.83 733.25 31.26 o -3 0 1 1159.37 1280.56 26.11 o -1 0 1 4607.26 4895.10 51.03 o 3 0 1 3933.82 3930.35 66.81 o 5 0 1 203.30 184.96 13.88 o 7 0 1 4027.29 4015.19 142.38 o 9 0 1 707.11 697.56 62.57 o -8 1 1 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1 2939.61 3058.02 99.48 o 1 7 1 607.38 901.30 63.53 o 2 7 1 38.24 138.30 32.61 o 3 7 1 215.82 215.87 38.73 o 4 7 1 285.25 251.96 42.88 o 5 7 1 38.19 24.49 15.38 o 6 7 1 205.90 214.56 42.95 o -4 8 1 566.19 537.65 66.67 o -3 8 1 2.13 151.15 45.91 o -2 8 1 550.46 532.67 64.36 o -1 8 1 960.81 967.80 88.45 o 0 8 1 495.20 771.44 57.89 o 1 8 1 1905.89 1898.08 118.80 o 2 8 1 111.91 134.73 37.54 o 3 8 1 3.75 94.53 31.70 o 4 8 1 711.69 700.76 74.74 o -8 0 2 351.23 363.78 57.69 o -6 0 2 5376.88 5257.99 114.66 o -4 0 2 5745.76 5724.85 83.15 o -2 0 2 1512.23 1494.70 25.19 o 2 0 2 16393.85 19194.20 118.20 o 4 0 2 28.25 56.80 16.56 o 6 0 2 8011.79 7941.44 141.47 o 8 0 2 2768.48 2698.21 98.81 o -8 1 2 105.02 161.56 17.78 o -7 1 2 660.01 1003.44 46.20 o -6 1 2 32.54 29.79 10.07 o -5 1 2 562.10 641.58 24.16 o -4 1 2 368.36 454.82 15.20 o -3 1 2 5241.87 5531.14 60.56 o -2 1 2 40.64 232.35 18.25 o -1 1 2 765.79 768.66 17.62 o 0 1 2 12760.49 13340.57 102.78 o 1 1 2 254.89 246.99 9.58 o 2 1 2 31454.96 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