#------------------------------------------------------------------------------ #$Date: 2020-08-15 07:50:46 +0300 (Sat, 15 Aug 2020) $ #$Revision: 255340 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022237.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_2022237 _cell_angle_alpha 83.623 _cell_angle_beta 87.617 _cell_angle_gamma 86.146 _cell_length_a 5.4364 _cell_length_b 5.6202 _cell_length_c 15.8435 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file qs3093Isup2.hkl _cod_data_source_block I _shelx_title ' 5 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.71 _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 2981.73 2860.05 46.47 o 2 0 0 1031.64 1020.21 6.70 o 3 0 0 1.53 1.60 0.15 o 4 0 0 0.78 0.99 0.20 o 5 0 0 0.29 0.11 0.28 o 6 0 0 1.73 2.15 0.62 o -6 1 0 0.13 -0.11 0.34 o -5 1 0 43.42 42.11 1.76 o -4 1 0 15.19 15.13 0.62 o -3 1 0 79.53 76.50 1.30 o -2 1 0 41.78 37.55 0.78 o -1 1 0 298.66 285.05 2.68 o 0 1 0 1920.70 1954.38 21.41 o 1 1 0 1462.52 1392.95 13.75 o 2 1 0 176.19 169.97 1.69 o 3 1 0 27.24 27.16 0.45 o 4 1 0 57.35 54.55 1.64 o 5 1 0 45.50 45.28 1.70 o 6 1 0 39.33 45.32 1.87 o -6 2 0 7.85 10.64 1.25 o -5 2 0 0.32 0.43 0.23 o -4 2 0 129.39 133.17 2.21 o -3 2 0 11.04 13.40 0.60 o -2 2 0 351.26 366.57 3.81 o -1 2 0 3.77 2.49 0.34 o 0 2 0 0.88 0.34 0.17 o 1 2 0 55.75 60.44 0.86 o 2 2 0 129.12 139.87 1.57 o 3 2 0 12.50 12.00 0.62 o 4 2 0 159.75 156.22 2.32 o 5 2 0 7.43 10.51 0.72 o 6 2 0 7.35 8.66 0.96 o -5 3 0 19.36 17.33 0.71 o -4 3 0 68.78 66.23 1.62 o -3 3 0 79.65 72.43 2.21 o -2 3 0 0.01 0.23 0.23 o -1 3 0 272.39 288.56 3.13 o 0 3 0 4.80 6.06 0.62 o 1 3 0 3.03 4.63 0.40 o 2 3 0 6.91 7.70 0.57 o 3 3 0 9.26 8.49 0.51 o 4 3 0 1.90 1.52 0.31 o 5 3 0 0.44 0.17 0.28 o -4 4 0 0.08 0.23 0.40 o -3 4 0 41.28 35.30 1.76 o -2 4 0 3.41 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6.96 0.79 o -3 -3 3 139.58 135.99 2.90 o -2 -3 3 0.10 0.34 0.23 o -1 -3 3 0.13 0.07 0.09 o 0 -3 3 35.58 35.77 1.13 o 1 -3 3 139.07 136.84 2.73 o 2 -3 3 131.92 135.45 2.90 o 3 -3 3 38.42 38.71 1.59 o 4 -3 3 4.07 3.83 0.85 o 5 -3 3 41.29 47.43 2.01 o -6 -2 3 0.24 1.02 0.45 o -5 -2 3 73.25 68.29 2.16 o -4 -2 3 119.55 105.07 2.50 o -3 -2 3 131.14 129.27 2.62 o -2 -2 3 114.18 123.17 1.26 o -1 -2 3 55.64 55.84 0.80 o 0 -2 3 132.56 132.42 2.17 o 1 -2 3 3.88 2.26 0.34 o 2 -2 3 53.57 49.54 1.48 o 3 -2 3 17.32 17.23 0.68 o 4 -2 3 69.80 69.46 1.52 o 5 -2 3 7.76 9.00 0.68 o -6 -1 3 80.76 83.26 2.67 o -5 -1 3 138.73 133.44 3.13 o -4 -1 3 195.98 199.48 3.65 o -3 -1 3 176.63 186.37 3.19 o -2 -1 3 149.39 161.39 1.63 o -1 -1 3 8969.75 8708.17 229.79 o 0 -1 3 2.75 1.75 0.17 o 1 -1 3 7294.98 7637.92 83.89 o 2 -1 3 12.98 15.58 0.68 o 3 -1 3 3.50 5.05 0.39 o 4 -1 3 203.32 205.57 2.65 o 5 -1 3 121.97 126.88 2.10 o 6 -1 3 16.03 15.12 1.42 o -6 0 3 55.40 56.22 2.15 o -5 0 3 38.19 38.70 1.59 o -4 0 3 1.23 0.96 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0.57 0.14 o 0 3 3 0.01 0.06 0.12 o 1 3 3 1.62 1.71 0.22 o 2 3 3 252.88 268.32 2.33 o 3 3 3 24.53 23.46 0.74 o 4 3 3 9.85 10.03 1.16 o 5 3 3 0.00 0.01 0.19 o -4 4 3 9.23 9.10 0.76 o -3 4 3 0.43 0.02 0.34 o -2 4 3 33.54 29.41 1.53 o -1 4 3 14.83 15.83 1.47 o 0 4 3 147.59 160.50 4.30 o 1 4 3 37.85 37.64 1.13 o 2 4 3 136.95 134.28 3.30 o 3 4 3 198.69 180.68 4.16 o 4 4 3 103.39 99.85 3.12 o 5 4 3 2.65 4.13 0.85 o -3 5 3 8.87 6.91 1.02 o -2 5 3 9.62 6.74 0.96 o -1 5 3 20.86 19.82 1.30 o 0 5 3 368.21 366.21 8.13 o 1 5 3 97.86 103.29 2.01 o 2 5 3 23.58 21.92 1.36 o 3 5 3 28.69 28.26 1.64 o 4 5 3 0.35 0.34 0.40 o -2 6 3 2.96 1.81 0.62 o -1 6 3 1.88 2.21 0.68 o 0 6 3 53.04 54.13 2.27 o 1 6 3 36.32 36.43 1.81 o 2 6 3 12.83 13.25 1.42 o 3 6 3 3.98 3.51 0.79 o -2 -6 4 43.71 45.10 1.93 o -1 -6 4 13.09 14.04 1.30 o 0 -6 4 3.87 4.13 0.79 o 1 -6 4 33.34 33.93 1.64 o -4 -5 4 47.18 51.22 2.04 o -3 -5 4 0.24 0.34 0.34 o -2 -5 4 8.63 8.43 0.96 o -1 -5 4 50.01 53.39 1.98 o 0 -5 4 0.51 0.66 0.23 o 1 -5 4 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