#------------------------------------------------------------------------------ #$Date: 2018-10-11 05:50:07 +0300 (Thu, 11 Oct 2018) $ #$Revision: 211388 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242668.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_2242668 _cell_angle_alpha 108.849 _cell_angle_beta 92.288 _cell_angle_gamma 106.273 _cell_length_a 4.9441 _cell_length_b 8.2188 _cell_length_c 12.1308 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file qm21293sup4.hkl _cod_data_source_block 3 _shelx_title ' 597_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 42.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 5.54 5.21 0.09 o 2 0 0 211.12 213.41 5.45 o 3 0 0 19.24 24.20 0.35 o 4 0 0 17.86 18.74 0.36 o 5 0 0 16.48 17.48 0.64 o -5 1 0 30.55 32.19 0.92 o -4 1 0 32.97 34.45 0.59 o -3 1 0 27.75 28.89 0.39 o -2 1 0 116.39 119.23 1.14 o 0 1 0 382.06 400.24 4.24 o 1 1 0 832.62 835.88 15.30 o 2 1 0 970.54 956.78 6.46 o 3 1 0 94.53 91.57 2.11 o 4 1 0 5.74 5.13 0.21 o 5 1 0 12.25 13.44 0.54 o -5 2 0 187.29 201.64 1.88 o -4 2 0 148.06 145.43 2.10 o -3 2 0 0.94 0.56 0.07 o -2 2 0 574.40 523.69 8.71 o 0 2 0 18.45 23.43 0.39 o 1 2 0 8.53 9.22 0.16 o 2 2 0 77.23 75.82 1.31 o 3 2 0 20.23 20.19 0.43 o 4 2 0 11.02 8.14 0.29 o 5 2 0 1.45 1.25 0.21 o -5 3 0 59.06 65.86 0.89 o -4 3 0 9.11 9.46 0.29 o -3 3 0 0.02 0.18 0.08 o -2 3 0 253.79 231.34 1.77 o -1 3 0 869.21 842.94 22.79 o 0 3 0 14.23 15.55 0.27 o 1 3 0 929.84 927.01 9.56 o 2 3 0 0.62 0.31 0.11 o 3 3 0 49.28 48.61 0.71 o 4 3 0 18.44 16.53 0.36 o -5 4 0 5.39 6.16 0.22 o -4 4 0 0.71 0.47 0.17 o -3 4 0 68.37 69.43 0.88 o -2 4 0 0.11 0.59 0.10 o -1 4 0 234.13 216.33 2.70 o 0 4 0 20.79 19.82 0.25 o 1 4 0 1.47 1.81 0.12 o 2 4 0 12.96 14.30 0.51 o 3 4 0 41.40 34.26 0.65 o 4 4 0 0.06 0.08 0.14 o -5 5 0 4.82 4.73 0.24 o -4 5 0 53.94 59.61 0.85 o -3 5 0 4.21 4.03 0.23 o -2 5 0 87.36 79.35 1.26 o -1 5 0 51.00 47.58 0.55 o 0 5 0 104.38 100.69 1.31 o 1 5 0 34.71 35.18 0.56 o 2 5 0 27.45 28.59 0.64 o 3 5 0 13.92 11.47 0.37 o -5 6 0 0.03 0.01 0.12 o -4 6 0 17.16 18.62 0.40 o -3 6 0 8.22 8.64 0.30 o -2 6 0 116.63 109.54 1.61 o -1 6 0 76.78 74.33 1.39 o 0 6 0 121.01 120.10 1.68 o 1 6 0 0.10 0.34 0.16 o 2 6 0 39.91 43.69 2.08 o 3 6 0 0.27 0.02 0.25 o -5 7 0 42.51 38.75 0.51 o -4 7 0 1.49 1.77 0.19 o -3 7 0 48.03 54.34 1.33 o -2 7 0 5.00 5.61 0.37 o -1 7 0 3.34 3.72 0.20 o 0 7 0 24.43 26.85 0.58 o 1 7 0 5.55 5.98 0.25 o 2 7 0 0.91 0.43 0.28 o -4 8 0 0.56 0.51 0.14 o -3 8 0 34.14 41.45 0.96 o -2 8 0 20.26 19.53 0.56 o -1 8 0 34.60 38.93 1.28 o 0 8 0 16.64 17.08 0.37 o 1 8 0 2.94 2.05 0.21 o -3 9 0 0.89 1.19 0.29 o -2 9 0 7.80 8.08 0.33 o -1 9 0 8.07 8.59 0.29 o 0 -9 1 3.34 2.73 0.32 o 1 -9 1 311.68 316.87 9.65 o 2 -9 1 5.92 5.96 0.21 o 3 -9 1 0.07 0.22 0.13 o -1 -8 1 28.94 28.70 2.72 o 0 -8 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2.71 0.10 o -1 4 1 684.07 645.11 5.20 o 0 4 1 15.89 14.16 0.36 o 1 4 1 186.99 193.91 2.69 o 2 4 1 92.86 94.89 1.43 o 3 4 1 1.17 0.24 0.16 o 4 4 1 0.88 0.91 0.18 o -5 5 1 3.18 3.27 0.18 o -4 5 1 14.15 15.77 0.37 o -3 5 1 9.19 10.88 0.34 o -2 5 1 172.50 172.57 2.71 o -1 5 1 4.20 5.11 0.21 o 0 5 1 14.20 15.16 0.33 o 1 5 1 241.89 257.61 4.92 o 2 5 1 95.14 96.90 1.74 o 3 5 1 24.52 22.35 0.48 o -5 6 1 19.22 19.81 0.33 o -4 6 1 8.54 8.40 0.27 o -3 6 1 17.53 17.39 0.68 o -2 6 1 369.07 363.55 5.26 o -1 6 1 61.61 59.59 1.35 o 0 6 1 30.35 32.02 0.53 o 1 6 1 2.59 2.79 0.21 o 2 6 1 2.82 2.93 0.24 o -5 7 1 12.61 10.50 0.43 o -4 7 1 25.79 28.59 0.78 o -3 7 1 17.07 18.86 0.65 o -2 7 1 15.52 16.42 0.54 o -1 7 1 14.50 15.44 0.48 o 0 7 1 658.46 715.67 10.68 o 1 7 1 4.01 4.28 0.25 o 2 7 1 5.11 5.13 0.30 o -4 8 1 3.78 4.70 0.27 o -3 8 1 5.38 5.84 0.30 o -2 8 1 2.10 1.94 0.22 o -1 8 1 76.00 65.86 1.26 o 0 8 1 7.67 7.35 0.25 o 1 8 1 15.07 13.01 1.57 o -2 9 1 4.60 4.22 0.37 o -1 9 1 74.05 70.08 1.45 o 0 -9 2 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0.49 o 0 -4 3 160.55 153.06 2.76 o 1 -4 3 3.69 2.96 0.13 o 2 -4 3 1806.55 1676.34 10.79 o 3 -4 3 6.02 5.59 0.24 o 4 -4 3 13.06 13.40 0.35 o 5 -4 3 11.04 10.58 0.29 o -4 -3 3 0.01 0.05 0.20 o -3 -3 3 6.41 5.78 0.35 o -2 -3 3 13.55 12.02 0.36 o -1 -3 3 3.65 4.58 0.13 o 0 -3 3 16.45 18.99 0.45 o 1 -3 3 448.99 508.15 6.95 o 2 -3 3 0.00 0.53 0.08 o 3 -3 3 29.44 27.86 0.47 o 4 -3 3 294.02 306.58 2.91 o 5 -3 3 57.61 65.33 1.43 o -5 -2 3 36.64 38.12 1.30 o -4 -2 3 10.05 9.16 0.33 o -3 -2 3 38.22 37.88 0.68 o -2 -2 3 86.30 74.41 0.69 o -1 -2 3 20.38 20.96 0.26 o 1 -2 3 458.30 481.67 3.98 o 2 -2 3 14.52 12.00 0.16 o 3 -2 3 161.38 161.15 1.77 o 4 -2 3 30.85 34.34 0.56 o 5 -2 3 0.91 0.98 0.15 o -5 -1 3 6.82 6.21 0.37 o -4 -1 3 376.05 390.96 5.48 o -3 -1 3 199.23 188.55 2.57 o -2 -1 3 360.59 377.49 3.57 o -1 -1 3 24.94 23.98 0.29 o 2 -1 3 178.21 159.63 2.01 o 3 -1 3 633.87 647.15 5.91 o 4 -1 3 4.83 4.36 0.23 o 5 -1 3 24.26 25.16 0.60 o -5 0 3 2.74 2.73 0.23 o -4 0 3 383.52 414.37 4.19 o -3 0 3 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