#------------------------------------------------------------------------------ #$Date: 2023-12-20 04:57:50 +0200 (Wed, 20 Dec 2023) $ #$Revision: 288432 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022963.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_2022963 _cell_angle_alpha 116.955 _cell_angle_beta 104.842 _cell_angle_gamma 91.028 _cell_length_a 8.2697 _cell_length_b 12.5010 _cell_length_c 12.7674 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.5036 _cod_data_source_file yz2045Isup2.hkl _cod_data_source_block I _shelx_title ' elg_nb14 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.80 _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 3343.56 3507.29 18.63 o 2 0 0 3050.86 2970.51 17.61 o 3 0 0 83.06 66.48 0.51 o 4 0 0 15.21 13.52 0.22 o 5 0 0 440.10 441.47 3.17 o 6 0 0 167.96 186.06 1.43 o 7 0 0 355.86 348.96 2.54 o 8 0 0 418.36 430.92 2.94 o 9 0 0 38.91 41.17 0.58 o 10 0 0 62.21 64.75 0.85 o 11 0 0 174.30 174.96 1.68 o 12 0 0 35.27 35.02 0.68 o 13 0 0 5.26 5.08 0.49 o 14 0 0 1.60 0.14 0.60 o 15 0 0 1.45 0.58 0.68 o -15 1 0 2.81 1.68 0.75 o -14 1 0 11.70 9.71 0.72 o -13 1 0 6.75 6.34 0.56 o -12 1 0 19.05 18.28 0.66 o -11 1 0 25.74 24.78 0.57 o -10 1 0 139.80 138.56 1.37 o -9 1 0 0.13 0.06 0.22 o -8 1 0 93.37 89.73 0.85 o -7 1 0 79.58 82.54 0.75 o -6 1 0 1120.24 1108.16 6.93 o -5 1 0 2.04 3.83 0.17 o -4 1 0 1910.85 1954.85 10.76 o -3 1 0 103.41 100.36 0.64 o -2 1 0 6207.05 6313.89 34.36 o -1 1 0 123.78 128.47 0.71 o 1 1 0 172.68 178.11 1.16 o 2 1 0 2355.06 2586.12 18.98 o 3 1 0 75.15 54.73 0.52 o 4 1 0 2881.37 3084.02 26.71 o 5 1 0 21.31 29.22 0.43 o 6 1 0 495.62 487.26 4.02 o 7 1 0 18.30 20.79 0.40 o 8 1 0 51.84 51.60 0.64 o 9 1 0 366.88 373.26 2.72 o 10 1 0 8.35 10.04 0.40 o 11 1 0 19.61 18.68 0.53 o 12 1 0 15.95 15.98 0.58 o 13 1 0 2.07 1.99 0.48 o 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0.90 o 12 6 0 20.66 19.42 0.92 o 13 6 0 9.62 8.86 0.69 o 14 6 0 10.31 11.11 0.84 o -15 7 0 2.43 3.88 0.64 o -14 7 0 17.52 16.82 0.77 o -13 7 0 99.72 104.65 1.86 o -12 7 0 44.75 45.53 0.89 o -11 7 0 33.68 32.82 0.84 o -10 7 0 186.63 183.53 1.78 o -9 7 0 1.82 1.25 0.25 o -8 7 0 175.32 172.45 1.39 o -7 7 0 300.08 302.94 2.27 o -6 7 0 1096.76 1046.50 7.07 o -5 7 0 413.90 407.48 3.14 o -4 7 0 120.00 94.21 0.76 o -3 7 0 233.04 281.09 2.26 o -2 7 0 255.77 282.45 2.12 o -1 7 0 11.81 16.68 0.27 o 0 7 0 1090.80 1236.25 8.86 o 1 7 0 128.40 193.79 1.60 o 2 7 0 545.51 517.41 3.75 o 3 7 0 2.62 2.61 0.17 o 4 7 0 1543.31 1502.42 10.32 o 5 7 0 119.52 121.64 1.18 o 6 7 0 3.60 6.19 0.32 o 7 7 0 22.75 20.52 0.70 o 8 7 0 1.26 1.50 0.41 o 9 7 0 37.79 41.15 0.92 o 10 7 0 1.92 0.97 0.44 o 11 7 0 63.15 63.62 1.06 o 12 7 0 61.13 61.46 2.51 o 13 7 0 2.47 1.96 0.80 o 14 7 0 10.26 9.97 0.93 o -15 8 0 8.36 7.04 0.74 o -14 8 0 0.40 0.99 0.61 o -13 8 0 0.07 -0.01 0.54 o -12 8 0 37.02 34.99 0.95 o -11 8 0 0.65 0.02 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211.92 219.78 2.58 o -8 15 0 40.69 41.52 1.33 o -7 15 0 38.46 40.34 0.84 o -6 15 0 2.19 2.89 0.48 o -5 15 0 182.78 185.49 1.93 o -4 15 0 284.30 281.34 2.84 o -3 15 0 107.29 108.69 1.31 o -2 15 0 142.79 148.47 1.57 o -1 15 0 5.50 4.79 0.37 o 0 15 0 28.60 25.21 0.58 o 1 15 0 0.03 -0.05 0.33 o 2 15 0 198.66 202.96 2.05 o 3 15 0 369.62 369.63 3.06 o 4 15 0 26.27 24.49 0.63 o 5 15 0 2.04 1.60 0.44 o 6 15 0 14.70 13.70 0.61 o 7 15 0 16.40 14.97 0.80 o 8 15 0 1.63 0.72 0.66 o 9 15 0 3.56 3.61 0.75 o -12 16 0 9.07 7.87 1.00 o -11 16 0 14.12 13.31 1.05 o -10 16 0 29.94 33.06 1.39 o -9 16 0 254.78 261.14 3.79 o -8 16 0 167.24 176.77 2.18 o -7 16 0 14.12 13.79 0.60 o -6 16 0 1.00 0.77 0.52 o -5 16 0 113.10 116.00 2.20 o -4 16 0 0.57 0.77 0.53 o -3 16 0 24.45 24.95 0.74 o -2 16 0 28.48 27.78 0.85 o -1 16 0 81.70 81.38 1.78 o 0 16 0 36.50 34.56 0.78 o 1 16 0 0.21 0.37 0.50 o 2 16 0 21.93 20.72 0.63 o 3 16 0 48.78 49.36 0.95 o 4 16 0 0.09 -0.02 0.50 o 5 16 0 10.79 9.86 0.80 o 6 16 0 8.09 8.24 0.68 o 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