#------------------------------------------------------------------------------ #$Date: 2018-11-23 05:58:00 +0200 (Fri, 23 Nov 2018) $ #$Revision: 212139 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242753.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_2242753 _cell_angle_alpha 90.000 _cell_angle_beta 94.559 _cell_angle_gamma 90.000 _cell_length_a 8.3567 _cell_length_b 9.2040 _cell_length_c 17.7868 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8003 _cod_data_source_file xu5952Isup2.hkl _cod_data_source_block I _shelx_title ' JTM968_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 320.83 247.02 7.47 o 3 0 0 515.08 510.94 22.74 o 4 0 0 148.58 192.44 4.33 o 5 0 0 945.01 883.30 27.08 o 6 0 0 77.56 76.76 1.82 o 7 0 0 133.62 136.75 2.91 o 8 0 0 7.52 7.38 0.59 o 9 0 0 4.46 3.97 0.46 o 10 0 0 28.98 29.51 0.87 o 1 1 0 4016.41 3966.41 60.54 o 2 1 0 46.82 55.13 1.96 o 3 1 0 1126.88 1082.74 42.34 o 4 1 0 41.82 46.31 1.03 o 5 1 0 297.18 298.82 5.84 o 6 1 0 105.65 102.46 1.76 o 7 1 0 0.02 0.37 0.33 o 8 1 0 53.44 54.03 0.97 o 9 1 0 0.03 0.17 0.17 o 10 1 0 7.31 6.85 0.28 o 0 2 0 1451.17 1291.18 70.34 o 1 2 0 1241.21 1129.95 19.35 o 2 2 0 6810.29 7230.12 108.43 o 3 2 0 1761.05 1713.00 30.12 o 5 2 0 170.86 179.62 4.43 o 6 2 0 100.92 95.53 1.44 o 7 2 0 7.72 7.36 0.61 o 8 2 0 13.02 14.88 0.56 o 9 2 0 0.28 0.90 0.19 o 10 2 0 3.01 3.99 0.55 o 1 3 0 75.26 89.34 1.73 o 2 3 0 1830.81 1871.57 28.08 o 3 3 0 319.56 315.77 5.58 o 4 3 0 255.98 280.98 6.77 o 5 3 0 106.63 98.38 1.55 o 6 3 0 3.24 4.03 0.45 o 7 3 0 8.57 8.78 0.59 o 8 3 0 4.05 4.68 0.47 o 9 3 0 11.83 14.14 0.76 o 10 3 0 1.59 1.53 0.19 o 0 4 0 60.06 57.16 1.46 o 1 4 0 7.28 7.60 0.35 o 2 4 0 34.98 43.46 1.02 o 3 4 0 11.45 15.65 0.86 o 4 4 0 24.00 23.69 1.08 o 5 4 0 113.77 112.98 1.50 o 6 4 0 76.41 72.66 1.34 o 7 4 0 25.59 30.45 0.88 o 8 4 0 11.83 13.14 0.60 o 9 4 0 0.92 0.85 0.18 o 1 5 0 238.13 257.96 8.41 o 2 5 0 77.78 82.02 1.78 o 3 5 0 177.79 187.77 5.88 o 4 5 0 78.47 77.75 1.17 o 5 5 0 150.41 145.45 1.85 o 6 5 0 21.56 20.22 0.80 o 7 5 0 20.69 21.12 1.03 o 8 5 0 16.41 17.07 0.47 o 9 5 0 4.01 4.38 0.28 o 0 6 0 402.64 345.84 10.25 o 1 6 0 153.79 149.88 2.17 o 2 6 0 232.95 206.63 2.46 o 3 6 0 107.95 104.85 1.52 o 4 6 0 54.85 52.19 1.05 o 5 6 0 23.84 23.22 0.82 o 6 6 0 19.25 16.85 0.57 o 7 6 0 22.28 25.70 0.77 o 8 6 0 6.26 6.94 0.39 o 1 7 0 15.67 13.12 0.53 o 2 7 0 46.54 40.99 0.90 o 3 7 0 50.66 47.26 1.08 o 4 7 0 6.00 6.81 0.50 o 5 7 0 16.15 13.86 0.59 o 6 7 0 0.93 1.86 0.32 o 7 7 0 4.17 3.60 0.36 o 8 7 0 14.36 13.01 0.47 o 0 8 0 53.61 46.78 1.26 o 1 8 0 12.44 12.87 0.52 o 2 8 0 26.16 26.62 0.74 o 3 8 0 2.32 2.15 0.41 o 4 8 0 25.24 23.03 0.71 o 5 8 0 1.14 1.02 0.24 o 6 8 0 1.35 1.35 0.24 o 7 8 0 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37.75 33.54 0.62 o -7 6 1 13.87 16.21 0.60 o -6 6 1 80.85 83.50 1.39 o -5 6 1 67.74 63.46 1.09 o -4 6 1 7.38 8.46 0.50 o -3 6 1 165.49 153.61 2.24 o -2 6 1 164.13 164.94 2.02 o -1 6 1 33.55 35.97 0.86 o 0 6 1 80.40 86.11 1.94 o 1 6 1 6.21 9.34 0.50 o 2 6 1 55.12 59.16 0.94 o 3 6 1 14.14 15.13 0.57 o 4 6 1 0.27 0.66 0.29 o 5 6 1 8.78 7.97 0.57 o 6 6 1 5.37 6.76 0.51 o 7 6 1 3.87 4.79 0.39 o 8 6 1 4.39 4.82 0.33 o -8 7 1 0.85 0.44 0.20 o -7 7 1 0.37 0.21 0.21 o -6 7 1 9.73 8.23 0.47 o -5 7 1 15.18 15.78 0.62 o -4 7 1 67.65 61.50 1.15 o -3 7 1 75.74 65.53 1.30 o -2 7 1 23.64 21.13 0.64 o -1 7 1 21.43 23.57 0.64 o 0 7 1 67.17 63.83 1.02 o 1 7 1 229.55 226.96 3.24 o 2 7 1 224.58 219.75 2.83 o 3 7 1 8.54 8.27 0.52 o 4 7 1 201.25 190.53 2.95 o 5 7 1 13.26 15.89 0.66 o 6 7 1 0.01 0.06 0.25 o 7 7 1 0.67 0.75 0.21 o 8 7 1 1.04 0.64 0.21 o -7 8 1 0.00 0.14 0.22 o -6 8 1 0.45 0.17 0.18 o -5 8 1 0.64 0.68 0.23 o -4 8 1 2.89 4.21 0.52 o -3 8 1 47.97 49.30 1.17 o -2 8 1 30.44 30.42 0.73 o -1 8 1 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