#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:37:07 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199151 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242181.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_2242181 _cell_angle_alpha 90.000 _cell_angle_beta 90.977 _cell_angle_gamma 90.000 _cell_length_a 5.4143 _cell_length_b 5.4176 _cell_length_c 11.9200 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.7850 _cod_data_source_file rz5209Isup2.hkl _cod_data_source_block I _shelx_title ' cu_160526_LS_GT_EX115_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 45.35 _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 0 104.37 106.91 2.97 o 1 -6 0 7.12 7.53 0.25 o 2 -6 0 5.43 5.35 0.34 o 3 -6 0 3.71 3.45 0.33 o 1 -5 0 78.43 79.59 1.36 o 2 -5 0 57.55 61.42 1.45 o 3 -5 0 7.77 8.12 0.23 o 4 -5 0 1.01 1.09 0.11 o 0 -4 0 63.13 70.33 2.30 o 1 -4 0 137.86 137.49 2.16 o 2 -4 0 65.88 62.96 1.44 o 3 -4 0 2.33 2.06 0.15 o 4 -4 0 60.90 62.12 1.43 o 5 -4 0 14.30 14.16 0.41 o 1 -3 0 3.61 4.08 0.24 o 2 -3 0 62.87 62.14 0.97 o 3 -3 0 33.27 28.78 0.70 o 4 -3 0 3.86 3.39 0.17 o 5 -3 0 1.62 1.75 0.14 o 6 -3 0 3.42 3.34 0.15 o 0 -2 0 168.88 158.57 8.56 o 1 -2 0 47.09 41.65 1.05 o 2 -2 0 37.82 40.00 1.27 o 3 -2 0 17.28 15.80 0.27 o 4 -2 0 6.24 6.05 0.17 o 5 -2 0 22.37 22.10 0.46 o 6 -2 0 1.14 1.66 0.13 o 1 -1 0 1090.93 1227.14 67.50 o 2 -1 0 28.89 25.40 0.55 o 3 -1 0 128.73 126.42 1.66 o 4 -1 0 64.23 61.74 0.95 o 5 -1 0 45.72 47.87 0.83 o 6 -1 0 21.80 22.65 0.45 o 1 0 0 3.54 4.62 0.09 o 2 0 0 208.29 187.98 2.70 o 3 0 0 630.67 622.92 9.87 o 4 0 0 272.65 261.84 4.75 o 5 0 0 14.63 13.97 0.33 o 6 0 0 0.90 1.61 0.13 o 1 1 0 1088.68 1229.36 67.70 o 2 1 0 28.04 25.34 0.39 o 3 1 0 128.38 128.02 1.69 o 4 1 0 63.11 58.63 1.05 o 5 1 0 45.64 46.78 0.89 o 6 1 0 22.01 22.24 0.53 o 0 2 0 165.84 151.24 5.85 o 1 2 0 47.99 44.16 0.82 o 2 2 0 37.87 40.19 0.63 o 3 2 0 17.20 15.87 0.27 o 4 2 0 6.36 6.11 0.17 o 5 2 0 22.40 20.92 0.49 o 6 2 0 1.16 1.32 0.12 o 1 3 0 3.68 4.20 0.13 o 2 3 0 63.02 61.62 1.15 o 3 3 0 33.60 29.60 0.57 o 4 3 0 4.03 3.28 0.14 o 5 3 0 1.72 1.91 0.12 o 6 3 0 3.49 3.12 0.22 o 0 4 0 63.65 64.13 2.52 o 1 4 0 138.88 135.67 4.27 o 2 4 0 66.38 66.88 1.89 o 3 4 0 2.42 2.22 0.13 o 4 4 0 61.29 62.91 1.50 o 5 4 0 13.97 14.43 0.69 o 1 5 0 78.73 72.44 2.34 o 2 5 0 57.61 56.33 1.57 o 3 5 0 7.67 7.93 0.26 o 4 5 0 0.99 1.04 0.10 o 1 6 0 6.98 5.49 0.27 o 2 6 0 5.27 4.72 0.26 o 3 6 0 3.64 3.40 0.20 o -3 -6 1 11.33 13.56 0.83 o -2 -6 1 5.74 6.27 0.32 o -1 -6 1 20.11 20.92 0.61 o 0 -6 1 0.62 0.90 0.10 o 1 -6 1 13.31 14.35 0.35 o 2 -6 1 24.75 27.45 1.13 o 3 -6 1 9.43 10.00 0.63 o -4 -5 1 1.53 1.16 0.14 o -3 -5 1 11.06 11.06 0.27 o -2 -5 1 48.23 49.29 1.33 o -1 -5 1 23.42 25.82 0.58 o 0 -5 1 31.00 32.71 0.67 o 1 -5 1 61.29 62.23 1.13 o 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5 1 47.70 44.96 1.26 o -1 5 1 23.72 22.59 0.80 o 0 5 1 31.75 30.65 0.82 o 1 5 1 61.22 56.16 1.60 o 2 5 1 85.15 87.02 2.39 o 3 5 1 39.20 43.20 1.09 o 4 5 1 7.26 8.49 0.28 o -3 6 1 11.23 10.21 0.98 o -2 6 1 5.88 5.67 0.28 o -1 6 1 19.80 17.75 0.73 o 1 6 1 13.37 11.55 0.43 o 2 6 1 24.70 24.31 0.97 o 3 6 1 9.47 9.89 0.65 o -3 -6 2 4.30 4.65 0.36 o -2 -6 2 0.98 0.73 0.11 o -1 -6 2 14.96 16.11 0.37 o 0 -6 2 4.13 5.25 0.19 o 1 -6 2 8.72 9.13 0.29 o 2 -6 2 2.54 2.53 0.21 o -4 -5 2 4.43 4.83 0.22 o -3 -5 2 0.85 0.76 0.09 o -2 -5 2 19.05 19.02 0.46 o -1 -5 2 16.30 16.54 0.39 o 0 -5 2 28.14 27.55 0.65 o 1 -5 2 62.75 61.87 1.15 o 2 -5 2 1.48 1.04 0.14 o 3 -5 2 9.28 9.60 0.26 o 4 -5 2 3.94 3.09 0.18 o -5 -4 2 5.29 6.32 0.20 o -4 -4 2 24.98 25.50 0.55 o -3 -4 2 63.08 63.30 1.28 o -2 -4 2 59.89 58.46 1.06 o -1 -4 2 104.86 100.75 2.48 o 0 -4 2 41.84 41.15 0.89 o 1 -4 2 14.79 15.75 0.35 o 2 -4 2 124.99 123.38 2.06 o 3 -4 2 53.28 55.15 1.01 o 4 -4 2 51.62 50.89 1.10 o 5 -4 2 6.64 7.71 0.26 o -6 -3 2 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18.02 20.34 0.48 o -6 0 2 0.05 0.11 0.06 o -5 0 2 6.51 7.15 0.20 o -4 0 2 51.86 46.31 0.71 o -3 0 2 4.49 3.07 0.10 o -2 0 2 229.80 211.74 3.22 o -1 0 2 70.99 62.97 0.98 o 0 0 2 795.57 937.61 36.24 o 1 0 2 197.93 195.92 3.16 o 2 0 2 5.37 6.03 0.16 o 3 0 2 85.58 93.79 1.40 o 4 0 2 12.28 10.03 0.22 o 5 0 2 0.72 0.65 0.09 o 6 0 2 71.21 82.08 2.16 o -6 1 2 2.67 2.45 0.12 o -5 1 2 17.57 16.15 0.36 o -4 1 2 32.09 30.12 0.61 o -3 1 2 52.61 57.20 0.80 o -2 1 2 73.15 72.83 1.32 o -1 1 2 176.42 158.27 2.46 o 0 1 2 210.30 188.27 3.52 o 1 1 2 636.51 587.47 34.08 o 2 1 2 427.01 412.45 7.08 o 3 1 2 26.10 23.08 0.46 o 4 1 2 84.22 81.06 1.31 o 5 1 2 13.74 14.09 0.31 o 6 1 2 17.97 19.81 0.55 o -6 2 2 14.04 13.12 0.34 o -5 2 2 15.56 13.33 0.45 o -4 2 2 26.07 27.35 0.51 o -3 2 2 147.92 138.14 2.18 o -2 2 2 488.49 482.64 7.03 o -1 2 2 156.20 150.08 3.15 o 0 2 2 648.75 706.78 39.21 o 1 2 2 290.42 300.83 5.71 o 2 2 2 358.68 358.51 5.11 o 3 2 2 70.60 73.98 1.31 o 4 2 2 154.73 152.77 2.64 o 5 2 2 38.81 40.29 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0.21 o -3 -6 3 9.75 9.94 0.60 o -2 -6 3 0.53 0.50 0.09 o -1 -6 3 5.59 6.04 0.21 o 0 -6 3 35.38 38.87 0.92 o 1 -6 3 1.42 1.59 0.14 o 2 -6 3 12.04 11.83 0.39 o -4 -5 3 8.30 10.81 0.45 o -3 -5 3 16.15 16.07 0.35 o -2 -5 3 61.37 58.17 3.77 o -1 -5 3 10.61 11.45 0.28 o 0 -5 3 7.20 7.68 0.24 o 1 -5 3 33.14 34.83 0.70 o 2 -5 3 25.97 24.99 0.96 o 3 -5 3 1.83 2.02 0.13 o 4 -5 3 0.26 0.24 0.09 o -5 -4 3 15.22 16.39 0.75 o -4 -4 3 18.41 18.25 0.41 o -3 -4 3 57.65 56.27 1.08 o -2 -4 3 9.10 10.02 0.22 o -1 -4 3 48.94 50.46 1.50 o 0 -4 3 1.03 1.69 0.12 o 1 -4 3 12.17 10.17 0.40 o 2 -4 3 109.30 109.95 1.77 o 3 -4 3 11.84 11.70 0.31 o 4 -4 3 1.40 1.34 0.15 o 5 -4 3 10.36 11.49 0.54 o -6 -3 3 9.91 10.09 0.45 o -5 -3 3 8.67 8.02 0.24 o -4 -3 3 41.41 36.86 0.69 o -3 -3 3 0.39 0.72 0.09 o -2 -3 3 107.62 107.11 1.58 o -1 -3 3 41.70 38.96 0.66 o 0 -3 3 384.88 382.70 5.99 o 1 -3 3 20.02 17.72 0.33 o 2 -3 3 43.54 45.40 0.77 o 3 -3 3 324.97 330.44 5.68 o 4 -3 3 7.81 8.53 0.25 o 5 -3 3 29.83 33.77 0.75 o 6 -3 3 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0.90 0.88 0.09 o 6 0 3 3.84 5.17 0.20 o -6 1 3 6.90 6.58 0.18 o -5 1 3 8.69 8.86 0.23 o -4 1 3 4.41 4.71 0.15 o -3 1 3 210.36 200.94 2.72 o -2 1 3 96.32 96.20 1.94 o -1 1 3 488.80 452.45 29.67 o 0 1 3 35.47 37.54 0.61 o 1 1 3 360.17 386.04 6.57 o 2 1 3 22.98 22.52 0.43 o 3 1 3 12.22 11.57 0.22 o 4 1 3 89.56 81.93 2.24 o 5 1 3 15.14 14.37 0.30 o 6 1 3 4.51 4.67 0.22 o -6 2 3 12.91 12.80 0.45 o -5 2 3 20.11 16.58 0.43 o -4 2 3 55.89 51.22 0.78 o -3 2 3 14.06 10.99 0.21 o -2 2 3 35.76 37.04 0.59 o -1 2 3 89.45 93.71 1.45 o 0 2 3 385.64 398.88 6.72 o 1 2 3 161.23 170.14 3.02 o 2 2 3 291.57 290.95 4.12 o 3 2 3 4.80 5.28 0.14 o 4 2 3 87.85 82.60 1.45 o 5 2 3 61.92 63.54 1.27 o 6 2 3 6.95 7.29 0.26 o -5 3 3 8.50 7.37 0.21 o -4 3 3 41.53 36.26 0.66 o -3 3 3 0.42 0.58 0.07 o -2 3 3 107.43 104.53 2.03 o -1 3 3 41.65 40.71 1.07 o 0 3 3 385.63 413.16 7.48 o 1 3 3 20.30 18.73 0.71 o 2 3 3 43.81 47.03 1.00 o 3 3 3 325.04 338.06 6.49 o 4 3 3 7.91 8.80 0.25 o 5 3 3 30.02 32.81 0.72 o 6 3 3 11.59 13.27 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