#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:27:42 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207554 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242461.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_2242461 _cell_angle_alpha 90.000 _cell_angle_beta 91.660 _cell_angle_gamma 90.000 _cell_length_a 4.0181 _cell_length_b 5.7296 _cell_length_c 27.5566 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.8322 _cod_data_source_file kq2021Isup2.hkl _cod_data_source_block I _shelx_title ' SIR2014 run in space group P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.21 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 0 -6 0 25.61 26.04 1.39 o 1 -6 0 4.63 4.14 0.26 o 2 -6 0 12.09 12.38 0.48 o 1 -5 0 2.91 6.52 0.40 o 2 -5 0 28.06 30.06 1.20 o 3 -5 0 2.34 3.25 0.26 o 0 -4 0 79.78 87.25 2.22 o 1 -4 0 80.44 83.57 1.83 o 2 -4 0 52.85 100.45 1.77 o 3 -4 0 8.66 9.98 0.56 o 1 -3 0 133.77 166.74 7.76 o 2 -3 0 55.22 53.04 1.04 o 3 -3 0 7.56 53.38 4.65 o 4 -3 0 6.95 9.57 0.46 o 0 -2 0 187.26 195.93 2.15 o 1 -2 0 257.27 264.97 5.66 o 2 -2 0 206.64 228.24 3.25 o 3 -2 0 3.02 7.62 0.86 o 4 -2 0 1.05 3.46 0.28 o 1 -1 0 4897.41 4892.57 98.55 o 2 -1 0 34.75 49.33 2.63 o 3 -1 0 38.23 41.73 1.42 o 4 -1 0 4.54 4.82 0.34 o 1 0 0 376.39 380.92 4.64 o 2 0 0 20.42 19.05 0.73 o 3 0 0 136.94 142.99 2.44 o 4 0 0 7.41 8.09 0.84 o 1 1 0 4900.52 4968.47 59.74 o 2 1 0 33.86 49.27 1.23 o 3 1 0 38.12 39.30 0.99 o 4 1 0 4.60 5.62 0.32 o 0 2 0 188.06 199.20 6.39 o 1 2 0 258.60 270.66 1.95 o 2 2 0 205.83 221.42 4.62 o 3 2 0 2.98 5.53 0.51 o 4 2 0 1.04 2.84 0.24 o 1 3 0 133.51 154.88 2.97 o 2 3 0 55.58 55.72 1.67 o 3 3 0 7.56 31.25 1.88 o 4 3 0 6.80 7.96 0.43 o 0 4 0 79.24 86.18 3.60 o 1 4 0 81.90 85.32 1.42 o 2 4 0 53.31 85.53 10.58 o 3 4 0 8.60 8.37 0.46 o 1 5 0 2.81 7.47 1.61 o 3 5 0 2.27 3.07 0.35 o -2 -6 1 6.11 7.48 0.43 o -1 -6 1 1.69 2.14 0.20 o 0 -6 1 4.55 6.06 0.72 o 1 -6 1 3.04 3.77 0.25 o 2 -6 1 6.93 7.79 0.53 o -3 -5 1 4.80 5.14 0.43 o -2 -5 1 5.96 7.98 0.49 o -1 -5 1 32.11 32.20 1.32 o 0 -5 1 3.32 3.39 0.19 o 1 -5 1 36.77 36.51 0.72 o 2 -5 1 17.60 19.45 0.74 o 3 -5 1 3.19 2.97 0.37 o -3 -4 1 3.56 11.49 0.63 o -2 -4 1 253.86 249.82 2.12 o -1 -4 1 36.20 37.67 1.52 o 0 -4 1 9.04 10.25 0.56 o 1 -4 1 15.54 19.23 0.95 o 2 -4 1 91.32 102.80 2.52 o 3 -4 1 0.39 3.07 0.34 o -4 -3 1 8.86 10.30 0.56 o -3 -3 1 194.87 207.68 2.47 o -2 -3 1 7.99 9.05 0.63 o -1 -3 1 716.95 712.03 10.18 o 0 -3 1 380.52 424.45 4.77 o 1 -3 1 139.62 141.43 1.44 o 2 -3 1 119.40 110.37 2.51 o 3 -3 1 21.21 31.61 1.33 o 4 -3 1 4.39 6.17 0.39 o -4 -2 1 10.73 10.33 0.52 o -3 -2 1 28.89 40.37 1.45 o -2 -2 1 307.54 314.80 3.73 o -1 -2 1 387.95 394.48 4.44 o 0 -2 1 1139.45 1137.82 8.48 o 1 -2 1 160.35 163.02 1.67 o 2 -2 1 163.81 182.46 2.36 o 3 -2 1 4.39 4.78 0.54 o 4 -2 1 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2 513.19 508.89 4.18 o -1 1 2 4728.43 4584.91 63.75 o 0 1 2 754.63 681.80 9.46 o 1 1 2 849.98 819.17 19.45 o 2 1 2 61.16 61.37 1.16 o 3 1 2 46.21 47.79 1.09 o 4 1 2 1.10 0.58 0.16 o -4 2 2 1.21 4.42 0.43 o -3 2 2 114.46 113.29 1.81 o -2 2 2 282.52 289.80 2.39 o -1 2 2 356.18 342.07 3.12 o 0 2 2 465.38 487.67 8.65 o 1 2 2 60.62 58.22 0.76 o 2 2 2 170.87 165.20 2.29 o 3 2 2 8.97 9.65 0.58 o 4 2 2 0.12 0.42 0.13 o -4 3 2 0.27 3.91 0.32 o -3 3 2 102.49 110.11 2.51 o -2 3 2 9.13 7.68 0.36 o -1 3 2 82.00 88.62 1.93 o 0 3 2 306.29 325.26 3.03 o 1 3 2 39.21 39.56 0.94 o 2 3 2 67.67 66.95 1.12 o 3 3 2 48.71 47.87 1.51 o 4 3 2 4.42 4.43 0.29 o -3 4 2 36.18 37.10 0.98 o -2 4 2 26.62 39.97 7.51 o -1 4 2 16.76 17.68 0.97 o 0 4 2 62.28 67.39 1.52 o 1 4 2 140.83 150.79 1.98 o 2 4 2 62.83 67.17 3.59 o 3 4 2 6.68 6.21 0.41 o -3 5 2 2.24 5.02 0.53 o -2 5 2 3.08 3.17 0.59 o -1 5 2 5.16 7.90 1.33 o 0 5 2 1.00 1.36 0.48 o 1 5 2 51.36 54.78 3.41 o 2 5 2 1.62 2.69 0.91 o 3 5 2 4.60 5.02 0.55 o 2 6 2 0.15 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71.18 74.57 1.31 o -1 1 4 4288.97 4084.04 42.53 o 0 1 4 325.38 303.47 3.69 o 1 1 4 266.58 258.26 6.37 o 2 1 4 292.21 289.81 4.96 o 3 1 4 4.15 4.41 0.35 o 4 1 4 0.14 -0.05 0.11 o -4 2 4 22.99 26.61 0.75 o -3 2 4 37.86 36.08 1.03 o -2 2 4 535.90 549.38 2.81 o -1 2 4 270.58 243.93 2.61 o 0 2 4 318.54 302.51 3.17 o 1 2 4 57.08 63.58 0.83 o 2 2 4 52.57 52.14 1.00 o 3 2 4 27.17 26.13 1.63 o 4 2 4 2.06 2.09 0.30 o -4 3 4 51.13 44.70 2.35 o -3 3 4 2.44 6.10 0.69 o -2 3 4 25.79 26.17 0.66 o -1 3 4 49.56 50.10 1.34 o 0 3 4 222.40 229.42 2.29 o 1 3 4 27.20 26.37 0.66 o 2 3 4 56.49 53.78 1.54 o 3 3 4 13.44 13.30 0.54 o 4 3 4 3.29 2.50 0.42 o -3 4 4 20.34 22.51 0.76 o -2 4 4 16.30 16.44 0.74 o -1 4 4 0.99 1.45 0.20 o 0 4 4 0.43 0.61 0.21 o 1 4 4 95.09 90.65 1.52 o 2 4 4 64.72 65.81 1.69 o 3 4 4 1.77 1.51 0.22 o -3 5 4 1.15 3.11 0.46 o -2 5 4 25.33 27.28 1.63 o -1 5 4 6.87 5.44 0.56 o 1 5 4 96.11 100.68 3.21 o 2 5 4 2.88 3.07 0.47 o 3 5 4 5.59 6.74 0.63 o 2 6 4 0.92 1.87 0.37 o -2 -6 5 1.98 1.89 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