#------------------------------------------------------------------------------ #$Date: 2021-09-15 04:50:19 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243921.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_2243921 _cell_angle_alpha 67.806 _cell_angle_beta 62.887 _cell_angle_gamma 68.580 _cell_length_a 8.8530 _cell_length_b 9.0592 _cell_length_c 9.6621 _exptl_crystal_F_000 342.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file cq2044Isup2.hkl _cod_data_source_block I _shelx_title ' lc_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.91 _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 2 0 0 744.06 788.24 6.54 o 3 0 0 266.24 231.02 2.20 o 4 0 0 2.77 7.43 0.33 o 5 0 0 118.42 109.83 1.22 o 6 0 0 3.04 3.31 0.35 o 7 0 0 3.99 5.17 0.56 o 8 0 0 5.86 7.03 0.74 o 9 0 0 3.65 5.68 1.18 o -8 1 0 35.01 32.98 1.39 o -7 1 0 3.69 3.74 0.42 o -6 1 0 15.23 17.27 0.56 o -5 1 0 85.60 81.33 1.07 o -4 1 0 5739.07 5719.34 66.88 o -3 1 0 194.18 170.94 1.66 o -2 1 0 3944.88 3605.53 68.85 o -1 1 0 12.16 10.56 0.36 o 2 1 0 750.99 792.89 7.31 o 3 1 0 282.13 244.91 2.09 o 4 1 0 20.06 14.96 0.41 o 5 1 0 109.60 98.32 1.10 o 6 1 0 33.16 36.08 0.75 o 7 1 0 6.33 7.70 0.59 o 8 1 0 43.60 40.12 1.19 o 9 1 0 3.97 3.84 0.84 o -8 2 0 14.98 18.33 0.94 o -7 2 0 5.50 6.32 0.58 o -6 2 0 40.77 32.70 0.77 o -5 2 0 62.88 57.56 0.86 o -4 2 0 81.61 111.87 1.43 o -3 2 0 173.87 165.80 1.78 o -2 2 0 268.92 293.19 2.89 o -1 2 0 18.42 18.30 0.52 o 0 2 0 145.09 105.97 1.26 o 1 2 0 16.11 14.98 0.30 o 2 2 0 3892.31 3180.12 131.85 o 3 2 0 226.78 204.03 2.10 o 4 2 0 2.85 7.23 0.36 o 5 2 0 115.65 104.76 1.22 o 6 2 0 34.87 40.35 0.78 o 7 2 0 5.08 8.24 0.54 o 8 2 0 889.41 883.30 12.44 o 9 2 0 3.32 2.75 0.68 o -8 3 0 113.15 113.22 2.35 o -7 3 0 3.90 4.80 0.74 o -6 3 0 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333.62 3.92 o 6 3 9 0.65 0.45 0.50 o 7 3 9 47.11 46.71 1.50 o 8 3 9 15.98 15.11 0.99 o 9 3 9 5.57 4.88 0.90 o -1 4 9 185.27 175.82 2.94 o 0 4 9 41.93 40.75 1.26 o 1 4 9 258.05 251.52 4.13 o 2 4 9 4.28 6.39 0.81 o 3 4 9 792.30 796.47 8.29 o 4 4 9 3.77 6.55 0.83 o 5 4 9 308.01 328.74 3.89 o 6 4 9 0.44 1.21 0.54 o 7 4 9 0.02 -0.19 0.63 o 8 4 9 12.02 12.52 1.30 o 9 4 9 7.60 7.78 1.15 o -1 5 9 69.99 63.62 1.98 o 0 5 9 5.95 7.88 1.30 o 1 5 9 21.44 23.62 0.96 o 2 5 9 18.15 18.39 0.99 o 3 5 9 140.15 141.99 2.58 o 4 5 9 1.42 1.58 0.76 o 5 5 9 5.46 2.70 0.74 o 6 5 9 10.18 9.70 1.00 o 7 5 9 44.79 44.66 1.44 o 8 5 9 9.01 9.45 0.96 o 9 5 9 7.25 6.84 1.17 o 0 6 9 2.44 3.06 0.98 o 1 6 9 2.93 0.78 1.01 o 2 6 9 37.38 36.56 0.97 o 3 6 9 85.65 73.15 2.22 o 4 6 9 10.00 9.16 0.72 o 5 6 9 117.41 122.68 2.11 o 6 6 9 21.89 21.90 1.11 o 7 6 9 422.66 428.24 5.95 o 8 6 9 37.03 33.04 2.25 o 9 6 9 6.13 4.06 0.90 o 1 7 9 113.63 108.48 4.30 o 2 7 9 7.93 9.52 1.15 o 3 7 9 54.82 46.55 1.46 o 4 7 9 4.90 5.41 1.12 o 5 7 9 86.38 93.46 1.84 o 6 7 9 0.48 1.04 0.70 o 7 7 9 34.70 28.25 1.06 o 8 7 9 16.20 15.99 1.27 o 9 7 9 39.67 39.47 1.61 o 2 8 9 12.83 11.29 1.07 o 3 8 9 1.52 1.23 0.82 o 4 8 9 2.74 2.51 0.78 o 5 8 9 26.70 33.76 1.59 o 6 8 9 4.94 3.60 0.88 o 7 8 9 14.38 12.50 1.08 o 8 8 9 5.89 2.90 1.05 o 4 9 9 4.68 3.23 0.72 o 5 9 9 258.59 272.34 3.88 o 6 9 9 1.37 1.68 0.93 o 7 9 9 48.75 47.22 1.91 o 2 -1 10 7.97 5.45 1.05 o 3 -1 10 17.45 12.22 1.16 o 4 -1 10 107.26 104.05 2.29 o 1 0 10 19.45 17.33 1.36 o 2 0 10 4.76 3.92 0.90 o 3 0 10 6.71 3.51 0.74 o 4 0 10 92.08 86.76 1.73 o 5 0 10 0.06 -0.38 0.68 o 6 0 10 21.92 16.67 1.25 o 0 1 10 11.45 9.10 0.95 o 1 1 10 20.71 18.44 1.18 o 2 1 10 7.42 7.86 1.05 o 3 1 10 20.62 17.02 1.19 o 4 1 10 4.55 3.29 0.70 o 5 1 10 0.08 0.34 0.60 o 6 1 10 18.31 19.33 1.17 o 7 1 10 0.65 1.31 0.92 o 0 2 10 0.02 2.09 0.71 o 1 2 10 21.58 25.42 1.05 o 2 2 10 11.86 12.67 1.09 o 3 2 10 13.71 14.66 0.83 o 4 2 10 3.76 3.20 0.63 o 5 2 10 0.01 -0.21 0.58 o 6 2 10 151.84 147.54 2.64 o 7 2 10 3.91 4.88 1.02 o 8 2 10 1.49 -0.39 0.98 o 0 3 10 0.00 0.76 0.60 o 1 3 10 17.95 14.97 1.07 o 2 3 10 180.85 176.73 2.94 o 3 3 10 35.78 38.24 1.52 o 4 3 10 0.16 1.61 0.69 o 5 3 10 2.65 3.16 0.76 o 6 3 10 41.67 39.10 1.18 o 7 3 10 0.44 0.21 0.68 o 8 3 10 56.59 53.78 2.12 o 0 4 10 11.42 8.26 1.49 o 1 4 10 21.92 17.22 1.18 o 2 4 10 12.90 13.05 1.46 o 3 4 10 22.54 22.81 1.21 o 4 4 10 0.05 5.17 1.61 o 5 4 10 3.09 5.78 0.75 o 6 4 10 9.24 10.29 0.83 o 7 4 10 1.62 2.44 0.73 o 8 4 10 21.51 18.85 1.16 o 1 5 10 21.25 20.31 1.21 o 2 5 10 7.56 6.91 0.97 o 3 5 10 16.20 14.58 1.12 o 4 5 10 3.30 3.42 0.93 o 5 5 10 1.16 1.74 0.67 o 6 5 10 40.44 41.70 1.37 o 7 5 10 1.60 0.90 0.71 o 8 5 10 19.70 18.16 1.34 o 1 6 10 20.35 20.36 1.82 o 2 6 10 4.09 3.33 0.72 o 3 6 10 13.85 10.72 1.02 o 4 6 10 4.56 4.27 0.69 o 5 6 10 0.08 0.72 0.68 o 6 6 10 153.50 154.07 3.23 o 7 6 10 6.46 6.61 0.90 o 8 6 10 56.42 53.45 1.59 o 2 7 10 7.55 7.26 1.18 o 3 7 10 6.95 5.87 0.87 o 4 7 10 87.89 84.73 2.45 o 5 7 10 0.00 0.27 0.72 o 6 7 10 19.99 19.48 1.21 o 7 7 10 0.13 0.01 0.82 o 8 7 10 1.55 0.05 1.09 o 4 8 10 109.24 107.43 3.01 o 5 8 10 2.33 2.85 0.87 o 6 8 10 22.15 18.78 1.37 o 7 8 10 0.07 0.01 0.88 o 3 2 11 31.15 22.76 1.40 o 4 2 11 9.54 7.19 2.09 o 5 2 11 2.51 2.39 1.38 o 6 2 11 0.17 0.31 0.95 o 2 3 11 0.26 0.09 0.86 o 3 3 11 0.43 1.80 0.72 o 4 3 11 15.16 15.53 1.12 o 5 3 11 60.90 52.46 2.43 o 6 3 11 0.69 0.28 0.82 o 2 4 11 0.09 0.27 0.92 o 3 4 11 0.28 1.90 0.76 o 4 4 11 7.02 11.90 1.38 o 5 4 11 137.31 116.34 2.27 o 6 4 11 0.27 -0.50 0.82 o 7 4 11 0.29 0.58 1.31 o 3 5 11 31.04 22.24 1.55 o 4 5 11 16.66 19.89 1.58 o 5 5 11 63.31 58.10 2.03 o 6 5 11 0.30 0.32 0.85 o 7 5 11 0.22 -0.34 0.87 o 4 6 11 10.32 9.79 1.23 o 5 6 11 2.49 2.48 0.86 o 6 6 11 0.15 0.10 1.02 o